# HG changeset patch
# User metaboflow_cam
# Date 1571737485 14400
# Node ID b2f4fc0fc97dffbb3194a6b00c7c762ad88a140f
# Parent  71f7501b302eddbf259ee0f2fb0690170c3220e6
Uploaded

diff -r 71f7501b302e -r b2f4fc0fc97d masspix/README.md
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/README.md	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,55 @@
+# massPix for Galaxy #
+
+This is Galaxy tool for R package `massPix` which processes high resolution
+mass spectrometry imaging data, performs multivariate statistics (PCA,
+clustering) and lipid identification. For details, see
+[R package massPix](https://github.com/hallz/massPix) and [Metabolomics
+publication](https://link.springer.com/article/10.1007%2Fs11306-017-1252-5).
+
+## Installation ##
+
+- Install [Galaxy](https://github.com/galaxyproject/galaxy) under Linux.
+
+- Install [conda](https://docs.conda.io/en/latest/miniconda.html) under
+  Linux. `conda` is used to install `requirements` of this tool. 
+
+- Use `git` to clone this tool
+
+  ```bash
+  git clone https://github.com/wanchanglin/massPix.git
+  ```
+
+- Add this tool's location into Galaxy' tool config file:
+  `~/Galaxy/config/tool_conf.xml`. For example, one simplified
+  `tool_conf.xml` looks like:
+
+  ```xml
+  <?xml version='1.0' encoding='utf-8'?>
+  <toolbox monitor="true">
+    
+    <section id="getext" name="Get Data">
+      <tool file="data_source/upload.xml" />
+    </section>
+    
+    <section id="MyTools" name="My Tools">
+      <tool file="/path/to/massPix/massPix.xml" />
+    </section>
+
+  </toolbox>
+  ```
+
+- The Galaxy tool uses [R](https://cran.r-project.org/) packages `optparse`,
+  `WriteXLS`, `calibrate` and  `rJava`. This tool embeds a modified
+  `massPix` package for Galaxy only.
+
+- To test the tool, use data inside `test-data` or download test data (.ibd
+  and .imzML files) from the
+  [MetaboLights](https://www.ebi.ac.uk/metabolights/) repository accession
+  number [MTBLS487](https://www.ebi.ac.uk/metabolights/MTBLS487). 
+
+## Authors, contributors & contacts ##
+
+- Wanchang Lin (wl361@cam.ac.uk), University of Cambridge 
+- Zoe Hall (zlh22@cam.ac.uk), University of Cambridge 
+- Julian L Griffin (jlg40@cam.ac.uk), University of Cambridge 
+
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/all_massPix.R
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/all_massPix.R	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,1610 @@
+#' wl-22-08-2017, Tue: first touch
+#' wl-23-08-2017, Wed: add some comments
+#' wl-24-08-2017, Thu: debug three functions: imageSlice, imagePca and
+#'  cluster.
+#' wl-07-11-2017, Tue: Make some Changes
+#'   - add 'lib_dir' for wrapper function 'massPix'
+#'   - remove output in 'cluster' function
+#'   - remove 'getwd' and use 'spectra_dir' in function 'subsetImage'
+#' wl-27-11-2017, Mon: More trivia changes
+#' wl-29-01-2018, Mon: modify and debug 'norm.median'
+#' wl-30-01-2018, Tue: modify and debug 'norm.standard'.
+#' wl-13-02-2018, Tue: modify and debug 'cluster'
+#' wl-25-03-2019, Mon: apply styler to reformat R codes 
+
+#' library(calibrate)  # for plot function 'textxy' only.
+#' library(rJava)      # for execute Java
+#' library(Biobase)    # for 'norm.median'
+
+#' ========================================================================
+#' make library of lipid masses
+#'
+#' @param ionisation_mode Choose "positive" or "negative", will determine
+#' which lipid classes are in database
+#' @param sel.class A vector defining classes of lipids to be included in
+#'   the library
+#' @param fixed Defines if one of the SN positions is fixed, default is F
+#' @param fixed_FA Defines the name of the fixed FA eg 16, 18.1, 20.4.
+#' @param lookup_lipid_class A data.frame defining lipid classes frm library
+#' @param lookup_FA A dataframe defining FAs from library
+#' @param lookup_element A data.frame defining elements from library
+#' @return Dataframe of masses for all combinations of FAs with chosen head
+#'   groups
+#' @export
+#'
+#' wl-07-11-2017, Tue: should remove argument 'sel.class'
+#'
+makelibrary <- function(ionisation_mode, sel.class, fixed = F, fixed_FA,
+                        lookup_lipid_class, lookup_FA, lookup_element) {
+  cat("\nMaking library of lipid masses...\n")
+  if (ionisation_mode == "positive") {
+    sel.class <- c(
+      T, # TG
+      T, # DG
+      T, # PC
+      F, # PA
+      T, # PE
+      T, # PS
+      F, # PG
+      F, # PI
+      F, # PIP
+      F, # PIP2
+      F, # PIP3
+      T, # LysoPC
+      T, # DG-H20
+      T, # CE
+      F, # FFA
+      T, # SM
+      T # Cer
+    )
+  }
+
+  if (ionisation_mode == "negative") {
+    sel.class <- c(
+      F, # TG
+      F, # DG
+      T, # PC
+      T, # PA
+      T, # PE
+      T, # PS
+      T, # PG
+      T, # PI
+      T, # PIP
+      T, # PIP2
+      T, # PIP3
+      F, # LysoPC
+      F, # DG-H20
+      F, # CE
+      T, # FFA
+      F, # SM
+      T # Cer - ZLH changed this to true 20.03.18
+    )
+  }
+
+  lookup_lipid_class <- cbind(lookup_lipid_class, sel.class)
+
+  #' FAs to use in library
+  FA_expt <- list(
+    "10", "12", "14", "15", "16", "16.1", "17", "17.1", "18", "18.1",
+    "18.2", "18.3", "20.3", "20.4", "20.5", "21", "22", "22.5",
+    "22.6", "23", "24.1"
+  )
+
+  library <- numeric()
+  for (i in 1:nrow(lookup_lipid_class)) {
+    if (lookup_lipid_class[i, "sel.class"] == T) {
+      #' key variables
+      rounder <- 3 # number of decimals the rounded masses are rounded to.
+      #' lipidclass = "TG"
+      lipidclass <- row.names(lookup_lipid_class[i, ])
+
+
+      #' determine how many FAs places to be used for combination and
+      #' generate combination of FAs
+      FA_number <- as.numeric(lookup_lipid_class[lipidclass, "FA_number"])
+      if (fixed == TRUE) FAnum <- FA_number - 1 else FAnum <- FA_number
+      s1 <- combn(FA_expt, FAnum)
+
+      #' if one place is fixed add this FA to the matrix
+      if (fixed == TRUE) {
+        s1 <- rbind(s1, "fixed" = fixed_FA)
+        FAnum <- FAnum + 1
+      }
+
+      #' if sn2 or sn3 does not have FA bind 'empty' FA channel.
+      if (FAnum == 1) {
+        s1 <- rbind(s1, sn2 <- vector(mode = "numeric", length = ncol(s1)), sn3 <- vector(mode = "numeric", length = ncol(s1)))
+        FAnum <- FAnum + 2
+      }
+      if (FAnum == 2) {
+        s1 <- rbind(s1, sn3 <- vector(mode = "numeric", length = ncol(s1)))
+        FAnum <- FAnum + 1
+      }
+
+
+      #' label the matrix
+      if (FAnum == 3) row.names(s1) <- c("FA1", "FA2", "FA3")
+
+      #' add rows to matrix for massofFAs and formula
+      massofFAs <- vector(mode = "numeric", length = ncol(s1))
+      s1 <- rbind(s1, massofFAs)
+      formula <- vector(mode = "numeric", length = ncol(s1))
+      s1 <- rbind(s1, formula)
+      #' row.names(s1) <-c("FA1", "FA2","FA3", "massofFAs")
+      for (i in 1:ncol(s1)) {
+
+        #' for 3 FAs
+        if (FAnum == 3) {
+          FA_1 <- as.character((s1[1, i]))
+          FA_2 <- as.character((s1[2, i]))
+          FA_3 <- as.character((s1[3, i]))
+          s1["massofFAs", i] <- as.numeric((lookup_FA[FA_1, "FAmass"])) + as.numeric((lookup_FA[FA_2, "FAmass"])) + as.numeric((lookup_FA[FA_3, "FAmass"]))
+          #' determine the formula
+          temp_carbon <- as.numeric((lookup_FA[FA_1, "FAcarbon"])) + as.numeric((lookup_FA[FA_2, "FAcarbon"])) + as.numeric((lookup_FA[FA_3, "FAcarbon"]))
+          temp_doublebond <- as.numeric((lookup_FA[FA_1, "FAdoublebond"])) + as.numeric((lookup_FA[FA_2, "FAdoublebond"])) + as.numeric((lookup_FA[FA_3, "FAdoublebond"]))
+          s1["formula", i] <- paste(lipidclass, "(", temp_carbon, ":", temp_doublebond, ")", sep = "")
+        }
+      }
+
+      #' calculate total mass
+      totalmass <- vector(mode = "numeric", length = ncol(s1))
+      s1 <- rbind(s1, totalmass)
+
+      for (i in 1:ncol(s1)) {
+        s1["totalmass", i] <- as.numeric(s1["massofFAs", i]) + as.numeric(as.character(lookup_lipid_class[lipidclass, "headgroup_mass"])) - (as.numeric(lookup_lipid_class[lipidclass, "FA_number"]) * as.numeric(lookup_element["H", "mass"]))
+      }
+
+      #' make rows for charged lipids masses
+      protonated <- vector(mode = "numeric", length = ncol(s1))
+      ammoniated <- vector(mode = "numeric", length = ncol(s1))
+      sodiated <- vector(mode = "numeric", length = ncol(s1))
+      potassiated <- vector(mode = "numeric", length = ncol(s1))
+      deprotonated <- vector(mode = "numeric", length = ncol(s1))
+      chlorinated <- vector(mode = "numeric", length = ncol(s1))
+      acetate <- vector(mode = "numeric", length = ncol(s1))
+      s1 <- rbind(s1, protonated, ammoniated, sodiated, potassiated, deprotonated, chlorinated, acetate)
+
+      #' calculate charged lipids masses
+      for (i in 1:ncol(s1)) {
+        s1["protonated", i] <- round((as.numeric(s1["totalmass", i]) + as.numeric(lookup_element["H", "mass"])), digits = 4)
+        s1["ammoniated", i] <- round((as.numeric(s1["totalmass", i]) + as.numeric(lookup_element["NH4", "mass"])), digits = 4)
+        s1["sodiated", i] <- round((as.numeric(s1["totalmass", i]) + as.numeric(lookup_element["Na", "mass"])), digits = 4)
+        s1["potassiated", i] <- round((as.numeric(s1["totalmass", i]) + as.numeric(lookup_element["K", "mass"])), digits = 4)
+        s1["deprotonated", i] <- round((as.numeric(s1["totalmass", i]) - as.numeric(lookup_element["H", "mass"])), digits = 4)
+        s1["chlorinated", i] <- round((as.numeric(s1["totalmass", i]) + as.numeric(lookup_element["Cl", "mass"])), digits = 4)
+        s1["acetate", i] <- round((as.numeric(s1["totalmass", i]) + as.numeric(lookup_element["CH3COO", "mass"])), digits = 4)
+      }
+
+      #' make rows for rounded charged lipids masses
+      round.protonated <- vector(mode = "numeric", length = ncol(s1))
+      round.ammoniated <- vector(mode = "numeric", length = ncol(s1))
+      round.sodiated <- vector(mode = "numeric", length = ncol(s1))
+      round.potassiated <- vector(mode = "numeric", length = ncol(s1))
+      round.deprotonated <- vector(mode = "numeric", length = ncol(s1))
+      round.chlorinated <- vector(mode = "numeric", length = ncol(s1))
+      round.acetate <- vector(mode = "numeric", length = ncol(s1))
+      s1 <- rbind(s1, round.protonated, round.ammoniated, round.sodiated, round.potassiated, round.deprotonated, round.chlorinated, round.acetate)
+
+      #' calculate rounded charged lipids masses
+      for (i in 1:ncol(s1)) {
+        s1["round.protonated", i] <- round(as.numeric(s1["protonated", i]), digits = rounder)
+        s1["round.ammoniated", i] <- round(as.numeric(s1["ammoniated", i]), digits = rounder)
+        s1["round.sodiated", i] <- round(as.numeric(s1["sodiated", i]), digits = rounder)
+        s1["round.potassiated", i] <- round(as.numeric(s1["potassiated", i]), digits = rounder)
+        s1["round.deprotonated", i] <- round(as.numeric(s1["deprotonated", i]), digits = rounder)
+        s1["round.chlorinated", i] <- round(as.numeric(s1["chlorinated", i]), digits = rounder)
+        s1["round.acetate", i] <- round(as.numeric(s1["acetate", i]), digits = rounder)
+      }
+
+      library <- cbind(library, s1)
+    }
+  }
+  return(library)
+}
+
+
+#' ========================================================================
+#' extract all m/zs from image data
+#'
+#' @param files spectra raw file (consisting of .imzML and .ibd file);
+#' multiple files processing in devleopment, at the moment one file at a time
+#' @param spectra_dir Defines the path to the spectral files
+#' @param imzMLparse path to imzMLConverter
+#' @param thres.int Defines if intensity threshold, above which ions are retained
+#' @param thres.low Defines the minumum m/z threshold, above which ions will be retained
+#' @param thres.high Defines the minumum m/z threshold, below which ions will be retained
+#' @return List containing two elements. The first is a numeric vector
+#' containing of all unique masses, the second a list of height, width and
+#' height.width in pixels for each file.
+#' @export
+#' -----------------------------------------------------------------------
+#' wl-24-11-2017, Fri: remove spectra_dir
+#' -----------------------------------------------------------------------
+mzextractor <- function(files, imzMLparse, thres.int = 10000,
+                        thres.low = 200, thres.high = 1000) {
+  cat("\nStarting mzextractor...\n")
+
+  #' load parse and java
+  .jinit()
+  .jaddClassPath(path = imzMLparse)
+
+  log <- vector()
+  sizes <- list()
+  all.mzs <- vector()
+  for (a in 1:length(files)) {
+    imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(files[a])
+    #' imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(paste(spectra_dir,substr(files[a],2,100),sep=''))
+
+    width <- J(imzML, "getWidth")
+    height <- J(imzML, "getHeight")
+    size <- height * width
+    sizes[[a]] <- list(height, width, size)
+
+    #' plot(mzs, counts, "l")
+    #' determine list of image wide m/z values -> store in vectore s.mz (unique and sorted)
+    marker <- 0
+    for (i in 1:(height * 1)) {
+      for (j in 1:(width * 1)) {
+        #' i is width, j is height
+        spectrum <- J(imzML, "getSpectrum", as.integer(j), as.integer(i))
+        mzs <- J(spectrum, "getmzArray")
+        counts <- J(spectrum, "getIntensityArray")
+        scan <- cbind("r.mz" = round(mzs, digits = 4), counts)
+        f.scan <- scan[scan[, 2] > thres.int, , drop = FALSE]
+        all.mzs <- rbind(all.mzs, f.scan[, 1:2])
+        #' all.mzs<-c(all.mzs, f.scan[,1])
+      }
+      #' progress report
+      if ((i / height) * 100 > marker + 5) {
+        marker <- marker + 5
+        print(paste(marker, "% complete", sep = ""))
+      }
+    }
+    print(paste("mzs from", size, "spectra in", files[a], "now read.", sep = " "))
+  } #' end of reading in files
+
+  final.size <- 0
+  for (a in 1:length(sizes))
+    final.size <- final.size + as.numeric(sizes[[a]][3])
+
+  mz <- all.mzs[, 1]
+  u.mz <- unique(mz)
+  s.mz <- sort(u.mz)
+  f.s.mz <- s.mz[s.mz > thres.low & s.mz < thres.high ]
+
+  summary <- paste(length(f.s.mz), "unique ions retained within between",
+    thres.low, "m/z and", thres.high, "m/z from", length(u.mz),
+    "unique ions detected across all pixels.",
+    sep = " "
+  )
+
+  print(summary)
+  #' output <- list(f.s.mz, sizes)
+  output <- list(f.s.mz = f.s.mz, sizes = sizes)
+  return(output)
+}
+
+
+#' ========================================================================
+#' bin all m/zs by ppm bucket
+#'
+#' @param extracted Product of mzextractor:list containing matrix of m/zs
+#' and intensities in the first element.
+#' @param bin.ppm Defines width of the ppm bin.
+#' @return List containing two elements. The first is a matrix of extracted
+#' m/z and binned m/z for each extracted m/z, the second is a vector of all
+#' unique binned m/z values.
+#' @export
+peakpicker.bin <- function(extracted, bin.ppm = 12) {
+  cat("\nStarting peakpicker.bin...\n")
+
+  spectra <- cbind(round(extracted[[1]], digits = 4), "bin.med" = 0)
+  marker <- 0
+  i <- 1
+
+  #' ptm <- proc.time()
+  while (i <= nrow(spectra)) {
+    #' group ions into common bin
+    result <- spectra[ spectra[, 1] >= spectra[i, 1] & spectra[, 1] <= (spectra[i, 1] + (bin.ppm * spectra[i, 1]) / 1000000), ]
+
+    if (class(result) == "matrix" & spectra[i, "bin.med"] == 0) {
+      spectra[i:(i + nrow(result) - 1), 2] <- round(median(result[, 1]), digits = 4)
+      i <- i + nrow(result)
+    }
+    #' if single ion in bin, label with it's m/z
+    else {
+      spectra[i, 2] <- spectra[i, 1]
+      i <- i + 1
+    }
+    #' progress report
+    if (i / nrow(spectra) * 100 > marker + 1) {
+      marker <- marker + 1
+      print(paste(marker, "% complete", sep = ""))
+    }
+  }
+  #' print(proc.time() - ptm)
+
+  bin.spectra <- spectra
+  finalmz <- unique(spectra[, 2])
+  summary <- paste(nrow(spectra), "ions across all pixels binned to",
+    length(finalmz), "bins.",
+    sep = " "
+  )
+  print(summary)
+  #' log <- c(log,summary)
+
+  #' peaks <- list(bin.spectra, finalmz)
+  peaks <- list(bin.spectra = bin.spectra, finalmz = finalmz)
+
+  return(peaks)
+}
+
+
+#' ========================================================================
+#' Generate subset of first image file to improve speed of deisotoping.
+#'
+#' @param extracted Product of mzextractor:list containing matrix of m/zs
+#' and intensities in the first element.
+#' @param peaks Product of peakpicker.bin:list containing a vector of all
+#' unique binned m/z values in the 2nd element.
+#' @param percentage.deiso Defines the proportion of total pixels to select,
+#'   at random from the first file to produce a subset of the image
+#' @param thres.int Defines if intensity threshold, above which ions are
+#'   retained
+#' @param thres.low Defines the minumum m/z threshold, above which ions will
+#'   be retained
+#' @param thres.high Defines the minumum m/z threshold, below which ions
+#'   will be retained
+#' @param files a vector of file names
+#' @param spectra_dir Defines the path to the spectral files
+#' @param imzMLparse path to imzMLConverter
+#' @return matrix of subset of first image file. variables are binned
+#' peak m/z, observations are pixels (n = percentage.deiso x size)
+#' chosen at random from the first image file.
+#' @export
+#'
+#' -----------------------------------------------------------------------
+#' wl-24-11-2017, Fri: remove spectra_dir
+#' -----------------------------------------------------------------------
+subsetImage <- function(extracted, peaks, percentage.deiso = 3, thres.int = 10000,
+                        thres.low = 200, thres.high = 2000, files, imzMLparse) {
+  cat("\nMaking image subset...\n")
+
+  #' R parser
+  .jinit()
+  .jaddClassPath(path = imzMLparse)
+
+  sizes <- extracted[[2]]
+  bin.spectra <- peaks[[1]]
+  finalmz <- peaks[[2]]
+  file <- sample(1:length(sizes), 1, replace = F, prob = NULL)
+
+  #' wl-07-11-2017, Tue: change
+  #' imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(paste(getwd(),substr(files[file],2,100),sep=''))
+  #' imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(paste(spectra_dir,substr(files[file],2,100),sep=''))
+  #' wl-24-11-2017, Fri: change again
+  imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(files[file])
+
+  subset <- sample(1:as.numeric(sizes[[file]][3]),
+    as.numeric(sizes[[file]][3]) * (percentage.deiso / 100),
+    replace = FALSE, prob = NULL
+  )
+
+  temp.image <- cbind(as.numeric(finalmz), matrix(0,
+    nrow = length(finalmz),
+    ncol = length(subset)
+  ))
+  marker <- 0
+  for (n in 1:length(subset)) {
+    remainder <- subset[n]
+    rows <- floor(remainder / as.numeric(sizes[[file]][2]))
+    cols <- remainder - (rows * as.numeric(sizes[[file]][2]))
+    if (cols == 0) {
+      remainder <- remainder - 1
+      rows <- floor(remainder / as.numeric(sizes[[file]][2]))
+      cols <- remainder - (rows * as.numeric(sizes[[file]][2]))
+    }
+
+    #' i is height, j is width
+    spectrum <- J(imzML, "getSpectrum", as.integer(cols), as.integer(rows + 1))
+    mzs <- J(spectrum, "getmzArray")
+    counts <- J(spectrum, "getIntensityArray")
+
+    scan <- cbind("r.mz" = round(mzs, digits = 4), counts)
+    f.scan <- scan[scan[, 2] > thres.int & scan[, 1] > thres.low & scan[, 1] < thres.high, , drop = FALSE]
+
+    if (length(f.scan) > 0) {
+      for (k in 1:nrow(f.scan)) {
+        bin.group <- bin.spectra[which(f.scan[k, 1] == bin.spectra[, 1], arr.ind = T), 2]
+        if (length(bin.group) > 0) {
+          temp.image[which(temp.image[, 1] == bin.group), n + 1] <- as.numeric(f.scan[k, "counts"])
+        }
+      }
+    }
+    if ((n / length(subset) * 100) > marker + 5) {
+      marker <- marker + 5
+      print(paste(marker, "% done", sep = ""))
+    }
+  }
+
+  colnames(temp.image) <- c("mzbin", subset)
+
+  return(temp.image)
+}
+
+
+#' ========================================================================
+#' Filter to a matrix subset that includes variables above a threshold of
+#' missing values
+#'
+#' @param imagedata.in dataframe containing spectral informaion
+#' @param thres.filter Defines threshold for proportion of missing values
+#'   (this is the step number, not the actual proportion)
+#' @param offset Defines the number of columns that preceed intensitiy values
+#' @param steps Sequence of values between 0 and 1 that define the
+#'   thresholds of missing values to test
+#' @return Matrix of image data containing only variables with a missing
+#'   value proporiton below thres.filter.
+#' @export
+filter <- function(imagedata.in, steps = seq(0, 1, 0.05), thres.filter = 11,
+                   offset = 4) {
+  cat("\nStarting filter\n")
+  zeros <- zeroperrow(steps, as.matrix(imagedata.in[, (offset + 1):ncol(imagedata.in)]))
+  image.filtered <- imagedata.in[zeros[[thres.filter]], ]
+  return(image.filtered)
+}
+
+
+#' ========================================================================
+#' Generate subset of first image file to improve speed of deisotoping.
+#'
+#' @param ppm Tolerance (ppm) within which mass of isotope must be within
+#' @param no_isotopes Number of isotopes to consider (1 or 2)
+#' @param prop.1 Proportion of monoisotope intensity the 1st isotope
+#'   intensity must not exceed
+#' @param prop.2 Proportion of monoisotope intensity the 2nd isotope
+#'   intensity must not exceed
+#' @param peaks Product of peakpicker.bin:list containing a vector of all
+#'   unique binned m/z values in the 2nd element.
+#' @param image.sub Product of subset.image: matrix containing intensity
+#'   values to average for each binned m/z
+#' @param search.mod Search modifications T/F.
+#' @param mod modifications to search eg. c(NL=T, label=F, oxidised=T,desat=T)
+#' @param lookup_mod A dataframe defining modifications
+#'
+#' @return List of elements. Each element contains a dataframe with columns
+#' for m/z, mean intensity, deisotope annotation, modification annotation.
+#' Element 1, 2 and 3 have dataframes contain rows for all peaks, deisotoped
+#' and isotopes only.
+#' @export
+deisotope <- function(ppm = 3, no_isotopes = 2, prop.1 = 0.9, prop.2 = 0.5, peaks,
+                      image.sub, search.mod = F,
+                      mod = c(NL = T, label = F, oxidised = T, desat = T),
+                      lookup_mod) {
+  cat("\nStarting deisotoping and difference scanning...\n")
+
+  counts <- round(rowMeans(image.sub[, 2:ncol(image.sub)]), digits = 0)
+  spectra <- cbind(peaks[[2]], counts, "", "")
+  colnames(spectra) <- c("mz.obs", "intensity", "isotope", "modification")
+
+  C13_1 <- 1.003355
+  C13_2 <- C13_1 * 2
+
+  #' set pmm window
+
+  #' make column to store isotope annotation
+
+  #' isotope counter
+  k <- 0
+  m <- 0
+
+  #' run loop to find isotopes for each ion.
+  for (i in (1:nrow(spectra) - 1)) {
+    #' values of search
+    mass <- as.numeric(spectra[i, 1])
+    intensity <- as.numeric(spectra[i, 2])
+    #' calculated values
+    offset <- (ppm * mass) / 1000000
+
+
+    #' find isotope with ppm filter on isotpe
+    search <- round((mass + C13_1), digits = 3)
+    top <- search + offset
+    bottom <- search - offset
+    result <- spectra[as.numeric(spectra[, "intensity"]) <= (intensity * prop.1) & spectra[, 1] >= bottom & spectra[, 1] <= top & spectra[, "isotope"] == "", ]
+    result <- rbind(result, blank1 = "", blank2 = "")
+
+    if (no_isotopes == 2) {
+      #' find isotope with ppm filter on isotpe
+      search <- round((mass + C13_2), digits = 3)
+      top <- search + offset
+      bottom <- search - offset
+      result_2 <- spectra[as.numeric(spectra[, "intensity"]) <= (intensity * prop.2) & spectra[, 1] >= bottom & spectra[, 1] <= top & spectra[, "isotope"] == "", ]
+      result_2 <- rbind(result_2, blank1 = "", blank2 = "")
+    }
+
+    result_3 <- vector()
+    if (search.mod != F) {
+      for (j in 1:nrow(lookup_mod)) {
+        if (mod[which(lookup_mod[j, "type"] == rownames(as.data.frame(mod)))] == T) {
+          #' find isotope with ppm filter on isotpe
+          search <- round(mass + lookup_mod[j, "mass"], digits = 3)
+          top <- search + offset
+          bottom <- search - offset
+          if (0 != length(spectra[ spectra[, 1] >= bottom & spectra[, 1] <= top, ])) {
+            temp.hits <- rbind(spectra[ spectra[, 1] >= bottom & spectra[, 1] <= top, ])
+            for (l in 1:nrow(temp.hits)) {
+              res_3_temp <- c(temp.hits[l, 1], paste(as.vector(lookup_mod[j, "class"]), "(", row.names(lookup_mod[j, ]), ")", sep = ""))
+              result_3 <- rbind(result_3, res_3_temp)
+            }
+
+            #' res_3_temp <- c(spectra[spectra[,1] >= bottom & spectra[,1] <= top,], paste(as.vector(lookup_mod[j,"class"]), "(", row.names(lookup_mod[j,]),")", sep=""))
+          }
+        }
+      }
+    }
+    result_3 <- rbind(result_3, blank1 = "", blank2 = "")
+
+
+    #' result<- as.matrix(result)
+    #' add intensity filter
+    #' iso_intensity <- (((mass-380)/8.8)/100)*intensity
+
+    if (nrow(result) > 2) {
+      k <- k + 1
+      spectra[i, "isotope"] <- paste(spectra[i, "isotope"], " ", "[", k, "]", "[M]", sep = "")
+      for (j in 1:(nrow(result) - 2)) {
+        indices <- which(spectra == result[j, 1], arr.ind = TRUE)
+        spectra[indices[, "row"], "isotope"] <- paste(spectra[indices[, "row"], "isotope"], " ", "[", k, "]", "[M+1]", sep = "")
+      }
+      if (no_isotopes == 2 && nrow(result_2) > 2) {
+        for (j in 1:(nrow(result_2) - 2)) {
+          indices <- which(spectra == result_2[j, 1], arr.ind = TRUE)
+          spectra[indices[, "row"], "isotope"] <- paste(spectra[indices[, "row"], "isotope"], " ", "[", k, "]", "[M+2]", sep = "")
+        }
+      }
+    }
+    if (nrow(result_3) > 2) {
+      m <- m + 1
+      spectra[i, "modification"] <- paste(spectra[i, "modification"], " ", "Precursor[", m, "]", sep = "")
+      for (j in 1:(nrow(result_3) - 2)) {
+        indices <- which(spectra == result_3[j, 1], arr.ind = TRUE)
+        spectra[indices[, "row"], "modification"] <- paste(spectra[indices[, "row"], "modification"], " ", "Fragment[", m, "] ", result_3[j, ncol(result_3)], sep = "")
+      }
+    }
+  }
+  allpeaks <- as.data.frame(spectra)
+  deisotoped <- allpeaks[(grep("\\[M\\+", allpeaks$isotope, invert = T)), ]
+  isotopes <- allpeaks[(grep("\\[M\\+", allpeaks$isotope, invert = F)), ]
+
+  results <- list(allpeaks = allpeaks, deisotoped = deisotoped, isotopes = isotopes)
+
+  summary <- paste(length(as.vector(deisotoped$mz.obs)),
+    "monoisotopic peaks retained and",
+    length(as.vector(isotopes$mz.obs)),
+    "C13 isotopes discarded from",
+    length(as.vector(allpeaks$mz.obs)),
+    "detected ions",
+    sep = " "
+  )
+  print(summary)
+  return(results)
+}
+
+
+#' ========================================================================
+#' Performs identification of lipids and adducts
+#'
+#' @param ionisation_mode "positive" or "negative" determines which adducts
+#'   to search for
+#' @param deisotoped Product of function 'deisotope': list with dataframe in
+#'   the second element containing image data for deisotoped data
+#' @param adducts vector of adducts to be searched in the library of lipid
+#'   masses
+#' @param ppm.annotate Defines if ppm threshold for which |observed m/z -
+#'   theotical m/z| must be less than for annotation to be retained
+#' @param dbase The product of library - dataframe containing lipid massess.
+#' @return Character vector containing annotations
+#' @export
+#'
+#' wl-07-11-2017, Tue: should remove adducts in function arguments
+#'
+annotate <- function(ionisation_mode, deisotoped,
+                     #' adducts=c(H = T, NH4 = F, Na = T, K = T, dH = F, Cl = F, OAc = F),
+                     ppm.annotate = 10, dbase) {
+  cat("\nStarting annotation\n")
+
+  d.finalmz <- as.vector(deisotoped[[2]]$mz.obs) #' deisotoped
+  s1 <- dbase
+  spectra <- cbind(round(as.numeric(d.finalmz), digits = 3), d.finalmz)
+  combined <- vector()
+  sel.adducts <- vector()
+  index <- 13 # offset to search only rounded masses in library
+
+  if (ionisation_mode == "positive") {
+    adducts <- c(H = T, NH4 = F, Na = T, K = T, dH = F, Cl = F, OAc = F)
+  }
+  if (ionisation_mode == "negative") {
+    adducts <- c(H = F, NH4 = F, Na = F, K = F, dH = T, Cl = T, OAc = F)
+  }
+  for (a in 1:length(adducts)) {
+    if (adducts[a] == T) sel.adducts <- c(sel.adducts, index + a)
+  }
+  for (i in 1:nrow(spectra)) {
+    search <- as.numeric(spectra[i, 1])
+    offset <- (ppm.annotate * search) / 1000000
+    top <- search + offset
+    bottom <- search - offset
+    result <- which(s1[sel.adducts, ] >= bottom & s1[sel.adducts, ] <= top, arr.ind = TRUE)
+    if (nrow(result) > 0) {
+      for (j in 1:nrow(result))
+      {
+        col <- result[j, "col"]
+        row <- result[j, "row"]
+        row <- sel.adducts[row]
+        #' determine the adduct that was matched, summarising match information from library for matched mass (as 'data')
+        #' determine which adduct
+        if (row == "14") {
+          adduct <- "protonated"
+          name.adduct <- "H"
+        }
+        if (row == "15") {
+          adduct <- "ammoniated"
+          name.adduct <- "NH4"
+        }
+        if (row == "16") {
+          adduct <- "sodiated"
+          name.adduct <- "Na"
+        }
+        if (row == "17") {
+          adduct <- "potassiated"
+          name.adduct <- "K"
+        }
+        if (row == "18") {
+          adduct <- "deprotonated"
+          name.adduct <- "-H"
+        }
+        if (row == "19") {
+          adduct <- "chlorinated"
+          name.adduct <- "Cl"
+        }
+        if (row == "20") {
+          adduct <- "acetate"
+          name.adduct <- "OAc"
+        }
+
+        a.ppm <- round(abs(((as.numeric(spectra[i, 2]) - as.numeric(s1[adduct, col])) / as.numeric(spectra[i, 2])) * 1000000), digits = 1)
+
+        #' make vector with summary of match and paired match
+        data <- c(
+          s1[row, col], s1[adduct, col], spectra[i, 2], a.ppm,
+          s1["formula", col], name.adduct, s1["protonated", col],
+          s1["FA1", col], s1["FA2", col], s1["FA3", col]
+        )
+
+        #' make matrix of search results
+        combined <- rbind(combined, unlist(data, use.names = F))
+      }
+    }
+  }
+  if (length(combined) > 0) {
+    colnames(combined) <- c(
+      "mz.matched", "mz.matched.lib", "mz.observed",
+      "ppm", "formula", "adduct", "mz.lib.protonated",
+      "FA1", "FA2", "FA3"
+    )
+
+    ids <- unique.matrix(combined[, c(3, 5, 6)])
+    annotations <- cbind(d.finalmz, "")
+    for (i in 1:nrow(annotations)) {
+      result <- which(ids[, 1] == annotations[i, 1], arr.ind = T)
+      if (length(result) > 0) {
+        for (j in 1:length(result)) {
+          annotations[i, 2] <- paste(annotations[i, 2], "[", ids[result[j], "formula"], "+", ids[result[j], "adduct"], "]", sep = "")
+        }
+      }
+    }
+
+    #' image.roi<-cbind(image.roi[,2:ncol(image.roi)])
+    #' vresults<-cbind(annotations[,2], image.roi[,1],image.roi[,2:ncol(image.roi)])
+    #' colnames(image)<-c("annoation","modification","bin.mz", files)
+
+    summary <- paste(length(annotations[annotations[, 2] != "", 2]),
+      "from", length(as.vector(deisotoped[[2]]$mz.obs)),
+      "monoisotopic peaks were annoated (using accuract mass) with a",
+      ppm.annotate, "ppm tollerance",
+      sep = " "
+    )
+    print(summary)
+
+    return(annotations[, 2])
+  }
+  if (length(combined) == 0) {
+    print("No annotations were made")
+  }
+}
+
+
+#' ========================================================================
+#' construct dataframe of image data
+#'
+#' @param extracted Product of mzextractor: list containing a list of the
+#'   image diminsions in the 2nd element.
+#' @param deisotoped Product of deisotope
+#' @pgqaram peaks Product of peakpicker.bin:list containing a matrix of all
+#'   peaks and the corresponding m/z bin in the first element.
+#' @param imzMLparse path to imzMLConverter
+#' @param spectra_dir Defines the path to the spectral files
+#' @param thres.int Defines if intensity threshold, above which ions are
+#'   retained
+#' @param thres.low Defines the minumum m/z threshold, above which ions will
+#'   be retained
+#' @param thres.high Defines the minumum m/z threshold, below which ions
+#'   will be retained
+#' @param files a vector of file names
+#' @return Dataframe of image data. Variables are deisotoped binned m/z,
+#' observations are pixels. For image of width w and height h, the number of
+#' columns is w x h. The first w columns are from the first row (from left
+#' to right), the next w columns are the next row, from left to right and so
+#' on. List, first element is has column containing m/z values preceeding
+#' image data, second element has 4 columns preceeding image data which
+#' include m/z, annotation, isotope status, modification status.
+#' @export
+#' -----------------------------------------------------------------------
+#' wl-24-11-2017, Fri: remove spectra_dir
+#' -----------------------------------------------------------------------
+contructImage <- function(extracted, deisotoped, peaks, imzMLparse,
+                          thres.int = 10000, thres.low = 200,
+                          thres.high = 1000, files) {
+  cat("\nStarting 'constructImage'...\n")
+
+  .jinit()
+  .jaddClassPath(path = imzMLparse)
+
+  sizes <- extracted[[2]]
+  final.size <- 0
+  for (a in 1:length(sizes))
+    final.size <- final.size + as.numeric(sizes[[a]][3])
+
+  bin.spectra <- peaks[[1]]
+  d.finalmz <- as.vector(deisotoped[[2]]$mz.obs)
+
+  image <- cbind(
+    as.numeric(d.finalmz),
+    matrix(0, nrow = length(d.finalmz), ncol = final.size)
+  )
+
+  for (a in 1:length(files)) {
+    height <- as.numeric(sizes[[a]][1])
+    width <- as.numeric(sizes[[a]][2])
+
+    #' wl-24-11-2017, Fri: remove spectra_dir here
+    #' imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(paste(spectra_dir,substr(files[a],2,100),sep=''))
+    imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(files[a])
+
+    marker <- 0
+    for (i in 1:height) {
+      for (j in 1:width) {
+        spectrum <- J(imzML, "getSpectrum", as.integer(j), as.integer(i))
+        mzs <- J(spectrum, "getmzArray")
+        counts <- J(spectrum, "getIntensityArray")
+
+        scan <- cbind("r.mz" = round(mzs, digits = 4), counts)
+        f.scan <- scan[scan[, 2] > thres.int & scan[, 1] > thres.low & scan[, 1] < thres.high, , drop = FALSE]
+
+        if (length(f.scan) > 0) {
+          for (k in 1:nrow(f.scan)) {
+            bin.group <- bin.spectra[which(f.scan[k, 1] == bin.spectra[, 1], arr.ind = T), 2]
+            if (length(bin.group) > 0) {
+              image[which(image[, 1] == bin.group), ((i - 1) * width) + (j + 1)] <- as.numeric(f.scan[k, "counts"])
+            }
+            #' if(length(result)>0) image[result,((i-1)*width)+(j+1)]<- agg.mzs[k,"counts"]
+          }
+        }
+      }
+      #' progress report
+
+      if ((i / height) * 100 > marker + 1) {
+        marker <- marker + 1
+        print(paste(marker, "% done", sep = ""))
+      }
+    }
+  }
+
+  cat("\nimzMLcube constructed!\n")
+
+  return(image)
+}
+
+
+#' ========================================================================
+#' Normalise image data
+#'
+#' @param imagedata.in Product of 'constructImage' function.
+#' @param norm.type Mode of normalisation. Valid argument: "standards",
+#' "TIC", "median", "none".
+#' @param standards vector of row indices corresponding to variables that
+#'   are standards.
+#' @param offset number of columns that preceed image data
+#' @return Normalised dataframe containing image data.
+#' @export
+normalise <- function(imagedata.in = image.ann, norm.type = "TIC",
+                      standards = NULL, offset = 4) {
+  if (norm.type == "standards") {
+    #' from standards
+    images.f.n <- norm.standards(imagedata.in, offset, standards)
+    imagedata.in <- images.f.n
+  }
+  if (norm.type == "TIC") {
+    #' from TIC
+    images.f.n <- norm.TIC(imagedata.in, offset)
+    image
+    imagedata.in <- images.f.n
+  }
+  if (norm.type == "median") {
+    #' from median
+    images.f.n <- norm.median(imagedata.in, offset)
+    imagedata.in <- images.f.n
+  }
+  if (norm.type == "none") {
+    #' no normalisation
+    imagedata.in <- imagedata.in
+  }
+  return(imagedata.in)
+}
+
+
+#' ========================================================================
+#' Normalise data to the median ion current
+#'
+#' @param imagedata.in Product of 'constructImage' function.
+#' @param offset number of columns that preceed image data
+#' @export
+#' -----------------------------------------------------------------------
+#' wl-08-11-2017, Wed: rowMedians can be replaced by median. Example of
+#' rowMedians in `Biobase`:
+#' -----------------------------------------------------------------------
+#'   set.seed(1)
+#'   x <- rnorm(n=234*543)
+#'   x[sample(1:length(x), size=0.1*length(x))] <- NA
+#'   dim(x) <- c(234,543)
+#'   y1 <- rowMedians(x, na.rm=TRUE)
+#'   y2 <- apply(x, MARGIN=1, FUN=median, na.rm=TRUE)
+#'   stopifnot(all.equal(y1, y2))
+#'   x <- cbind(x1=3, x2=c(4:1, 2:5))
+#'   stopifnot(all.equal(rowMeans(x), rowMedians(x)))
+norm.median <- function(imagedata.in, offset) {
+  if (F) {
+    library(Biobase)
+    medians.1 <- as.vector(rowMedians(t(as.matrix(imagedata.in[, (offset + 1):ncol(imagedata.in)], na.rm = T))))
+    #' wl-29-01-2018, Mon: The parentheses for `na.rm = T` is wrong.
+  } else {
+    #' wl-29-01-2018, Mon: Do not use `rowMedians` in `Biobase`.
+    tmp <- t(as.matrix(imagedata.in[, (offset + 1):ncol(imagedata.in)]))
+    medians <- apply(tmp, MARGIN = 1, FUN = median, na.rm = TRUE)
+    medians <- as.vector(medians)
+  }
+
+  factor <- medians / mean(medians)
+  image.norm <- cbind(imagedata.in[, 1:offset], t(t(imagedata.in[, (offset + 1):ncol(imagedata.in)]) / factor))
+  empty.spectra <- which(factor == 0, arr.ind = TRUE)
+  if (length(empty.spectra) > 1) {
+    for (i in 1:length(empty.spectra)) {
+      for (j in 1:nrow(image.norm)) image.norm[j, empty.spectra[i] + offset] <- 0
+    }
+  }
+  image.norm <- cbind(imagedata.in[, 1:offset], image.norm[, (offset + 1):ncol(image.norm)])
+  #' hist(factor, breaks=100)
+  image.norm
+}
+
+
+#' ========================================================================
+#' Normalise data to standards
+#' @param imagedata.in Product of 'constructImage' function.
+#' @param offset number of columns that preceed image data
+#' @param standards vector of row indices corresponding to variables that are standards.
+#' @export
+#' wl-30-01-2018, Tue: modify and debug
+norm.standards <- function(imagedata.in, offset, standards = NULL) {
+  #' norm.standards <- function(imagedata.in, offset, standards){
+
+  #' wl-30-01-2018, Tue: do not plot too many boxplots
+  if (F) {
+    for (i in 1:length(standards))
+      boxplot(as.vector(t(imagedata.in[standards[i], (offset + 1):length(imagedata.in)])),
+        main = paste("distribution of standard",
+          imagedata.in[standards[i], 1], ".",
+          sep = " "
+        )
+      )
+  }
+
+  #' wl-30-01-2018, Tue: added.
+  if (is.null(standards)) {
+    standards <- 1:nrow(imagedata.in)
+  }
+
+  av <- mean(colMeans(imagedata.in[standards, (offset + 1):length(imagedata.in)]))
+  norm <- t(imagedata.in[, (offset + 1):ncol(imagedata.in)]) / colMeans(imagedata.in[standards, (offset + 1):length(imagedata.in)])
+
+  norm <- norm * av
+  norm.rep <- replace(norm, norm == "NaN", 0)
+  norm.rep <- replace(norm.rep, norm == "Inf", 0)
+  image.norm <- cbind(imagedata.in[, 1:offset], t(norm.rep))
+  image.norm
+}
+
+
+#' ========================================================================
+#' Normalise data to the TIC
+#' @param imagedata.in Product of 'constructImage' function.
+#' @param offset number of columns that preceed image data
+#' @export
+norm.TIC <- function(imagedata.in, offset) {
+  sums <- as.vector(colSums(imagedata.in[, (offset + 1):ncol(imagedata.in)],
+    na.rm = T
+  ))
+  factor <- sums / mean(sums)
+  image.norm <- cbind(
+    imagedata.in[, 1:offset],
+    t(t(imagedata.in[, 5:ncol(imagedata.in)]) / factor)
+  )
+
+  empty.spectra <- which(factor == 0, arr.ind = TRUE)
+  if (length(empty.spectra) > 0) {
+    for (i in 1:length(empty.spectra)) {
+      for (j in 1:nrow(image.norm)) image.norm[j, empty.spectra[i] + offset] <- 0
+    }
+  }
+  image.norm <- cbind(
+    imagedata.in[, 1:offset],
+    image.norm[, (offset + 1):ncol(image.norm)]
+  )
+
+  #'  hist(factor, breaks=100)
+  return(image.norm)
+}
+
+#' ========================================================================
+#' Remove outliers for image analysis
+#'
+#' @param x image data in
+#' @param na.rm remove missing values
+#' @param replace.1.min initial value to replace minimum values with
+#' @param replace.1.max initial value to replace maximum values with
+#' @return matrix of image data with outliers removed
+#' @export
+remove_outliers <- function(x, na.rm = TRUE, replace.1.min, replace.1.max) {
+  qnt <- quantile(x, probs = c(.25, .75), na.rm = na.rm)
+  H <- 1.5 * IQR(x, na.rm = na.rm)
+  y <- x
+  y[x < (qnt[1] - H)] <- replace.1.min
+  y[x > (qnt[2] + H)] <- replace.1.max
+
+  y[x < (qnt[1] - H)] <- min(y)
+  y[x > (qnt[2] + H)] <- max(y)
+  y
+}
+
+#' ========================================================================
+#' Rescale image values
+#'
+#' @param x image date in
+#' @param scale range of scaled data
+#' @return matrix of scaled data
+#' @export
+rescale <- function(x, scale) {
+  ((x - min(x)) / (max(x) - min(x))) * scale
+}
+
+#' ========================================================================
+#' Normalise image data
+#'
+#' @param imagedata.in Product of 'constructImage' function.
+#' @param scale.type Mode of scaling Valid argument: "c", "cs", "none" for
+#'   centre and center + pareto scaling, respectively .
+#' @param transform log transform data T/F
+#' @param offset number of columns that precede image data
+#' @return Centred, scaled, transformed dataframe containing image data.
+#' @export
+centreScale <- function(imagedata.in = image.ann, scale.type = "cs", transform = F,
+                        offset = 4) {
+  #' matrix of non-transformed data
+  if (transform == F) {
+    matr <- as.matrix(imagedata.in[, (offset + 1):ncol(imagedata.in)])
+  }
+  #' log transform data to remove heteroscedasticity
+  if (transform == T) {
+    matr <- as.matrix(log(imagedata.in[, (offset + 1):ncol(imagedata.in)] + 1))
+    #' log of 0 causes -inf values so +1..zeros (missing values) become 0
+  }
+
+  matr[matr == 0] <- NA # replace zeros for NA so they are ommited from center and scaling
+
+
+  if (scale.type == "c") {
+    matr <- as.matrix(log(imagedata.in[, (offset + 1):ncol(imagedata.in)] + 1))
+    #' log of 0 causes -inf values so +1..zeros (missing values) become 0     }
+  }
+  if (scale.type == "cs") {
+    matr <- t(scale(t(matr), center = TRUE, scale = apply(t(matr), 2, function(x) sqrt(sd(x, na.rm = TRUE)))))
+    #' mean center and pareto scale
+  }
+  if (scale.type == "pareto") {
+    matr <- t(scale(t(matr), center = FALSE, scale = apply(t(matr), 2, function(x) sqrt(sd(x, na.rm = TRUE)))))
+    #' pareto scale only for slicing=T
+  }
+  if (scale.type == "none") {
+    matr <- matr # no scaling
+  }
+  #' replace NA with value (in this case 0)
+  matr[which(is.na(matr))] <- 0
+
+  imagedata.in <- cbind(imagedata.in[, 1:offset], matr)
+  return(imagedata.in)
+}
+
+
+#' ========================================================================
+#' determine the number of zeros per row in a matrix
+#' @param steps Sequence of values between 0 and 1 that define the
+#'   thresholds of missing values to test
+#' @param matrix Matrix of image data
+#' @return List of row indices corresponing to variables that were retained
+#'   at each thres.filter step.
+#' @export
+#' -----------------------------------------------------------------------
+#' wl-25-11-2017, Sat: add plot.f
+zeroperrow <- function(steps, matrix, plot.f = FALSE) {
+  #' filter summary for MVA
+  indices <- list()
+  results <- vector()
+  counter <- 1
+  for (threshold in steps) {
+    filter <- vector()
+    for (i in 1:nrow(matrix)) {
+      if ((length(which(matrix[i, ] < 1)) / ncol(matrix)) <= threshold) filter <- c(filter, i)
+    }
+    print(paste("Step ", counter, ": ", length(filter), " records at ", threshold, " threshold.", sep = ""))
+    #' record the retained indices at each threshold
+    indices[counter] <- list(filter)
+    results <- c(results, length(matrix[filter, 1]))
+    counter <- counter + 1
+  }
+
+  if (plot.f) {
+    plot(steps, results[1:(length(results))],
+      ylab = "Number of ions",
+      xlab = "% missing values",
+      main = "Coverage of ions across selected pixels", type = "s"
+    )
+  }
+  #' results
+  return(indices)
+}
+
+
+#' ========================================================================
+#' Create heat map for PCA image
+#'
+#' Generate heat map based on spectral information.
+#'
+#' @param imagedata.in Dataframe containing image data.
+#' @param offset number of columns preceeding image data
+#' @param PCnum number of PCs to consider
+#' @param scale range of scale that intensity values will be scaled to.
+#' @param x.cood width of image.
+#' @param y.cood height of image.
+#' @param nlevels Graduations of colour scale.
+#' @param res.spatial spatial resolution of image
+#' @param rem.outliers Remove intensities that are outliers, valid arguments: "only", "true".
+#' @param summary T/F
+#' @param title show titles, T/F".
+#' @return heatmap image
+#' @export
+imagePca <- function(imagedata.in, offset, PCnum, scale, x.cood, y.cood, nlevels,
+                     res.spatial, summary, title = T, rem.outliers = TRUE) {
+  #' res.spatial,summary, title=T, rem.outliers="only"){
+
+  pca <- princomp(t(imagedata.in[, (offset + 1):ncol(imagedata.in)]),
+    cor = FALSE, scores = TRUE, covmat = NULL
+  )
+
+  for (i in 1:PCnum) {
+    imageSlice(
+      row = i, imagedata.in = t(pca$scores), scale, x.cood, y.cood,
+      nlevels, name = paste("PC", i, sep = ""), subname = "", offset = 0,
+      res.spatial, rem.outliers, summary, title
+    )
+
+    labs.all <- as.numeric(as.vector(imagedata.in[, 1]))
+    perc <- 5 # percent of data to label
+    y <- cut(pca$loadings[, i],
+      breaks = c(
+        -Inf, quantile(pca$loadings[, i], p = c(perc / 100)),
+        quantile(pca$loadings[, i], p = c(1 - (perc / 100))),
+        Inf
+      ),
+      labels = c("low", "mid", "long")
+    )
+
+    labs <- labs.all
+    labs[which(y == "mid")] <- ""
+
+    plot(
+      x = as.numeric(as.vector(imagedata.in[, 1])), y = pca$loadings[, i],
+      type = "n", main = paste("PC", i, " loadings", sep = ""), xlab = "m/z",
+      ylab = "p[4]"
+    )
+    lines(
+      x = as.numeric(as.vector(imagedata.in[, 1])), y = pca$loadings[, i],
+      type = "h"
+    )
+    textxy(
+      X = as.numeric(as.vector(imagedata.in[, 1])), Y = pca$loadings[, i],
+      labs = labs, cx = 0.5, dcol = "black", m = c(0, 0)
+    )
+    #' wl-23-08-2017, Wed: 'textxy' (from 'calibrate') places labels in a plot
+  }
+}
+
+#' ========================================================================
+#' Generate heat map based on spectral information.
+#'
+#' @param row indices of row which corresponds to spectral data to plot;
+#' use image.norm_short.csv to hel identify row number of interest
+#' @param imagedata.in Dataframe containing image data
+#' @param scale range of scale that intensity values will be scaled to
+#' @param x.cood width of image
+#' @param y.cood height of image
+#' @param nlevels Graduations of colour scale
+#' @param name main name of image
+#' @param subname sub name of image
+#' @param res.spatial spatial resolution of image
+#' @param offset number of columns preceding image data
+#' @param rem.outliers Remove intensities that are outliers, valid arguments:
+#' "only" (without outliers only) or T (with and without outliers0)
+#' @param summary T/F
+#' @param title show titles, T/F
+#' @return heatmap image
+#' @export
+#'
+#' ------------------------------------------------------------------------
+#' wl-23-08-2017, Wed: 'filled.contour' {graphics}: This function produces a
+#' contour plot with the areas between the contours filled in solid color
+#' (Cleveland calls this a level plot). A key showing how the colors map to
+#' z values is shown to the right of the plot.
+#' ------------------------------------------------------------------------
+#' wl-19-11-2017, Sun:
+#'  1.) @param rem.outliers Remove outliers or not
+#'  2.) change 'summary' condition. Default is FALSE
+#' ------------------------------------------------------------------------
+
+imageSlice <- function(row, imagedata.in, scale, x.cood, y.cood, nlevels, name,
+                       subname, offset, res.spatial, rem.outliers, summary,
+                       title = T) {
+  slice <- as.numeric(as.vector(as.matrix(imagedata.in[row, (1 + offset):ncol(imagedata.in)])))
+  #' wl-24-08-2017: take intensity for one m/z. (1+offset):ncol(imagedata.in)
+  #' is for only numeric values.
+
+  #' -----------------------------------------------------------------------
+  #' if(rem.outliers != "only"){
+  if (!rem.outliers) { #' wl-19-11-2017, Sun: changed
+    #' if(summary==F){
+    if (summary) { #' wl-19-11-2017, Sun: changed. Should be TRUE
+      boxplot(slice,
+        main = (paste("distribution with 'outliers' for", imagedata.in[row, 1], ".", sep = " ")),
+        cex.main = 1
+      )
+
+      hist(slice,
+        breaks <- seq(min(slice), max(slice), (max(slice) - min(slice)) / 100),
+        prob = T,
+        main = paste("distribution with 'outliers' for", imagedata.in[row, 1], ".", sep = " "),
+        cex.main = 1
+      )
+
+      lines(density(slice), col = "red", lwd = 2)
+    }
+
+    rescaled <- rescale(slice, scale)
+    section <- t(matrix(rescaled, nrow = y.cood, ncol = x.cood, byrow = T))
+
+    filled.contour(
+      x = seq(from = 1, to = x.cood, length = x.cood) * res.spatial,
+      y = seq(from = 1, to = y.cood, length = y.cood) * res.spatial,
+      z = section,
+      nlevels = 50,
+      axes = TRUE,
+      asp = 1,
+      plot.title = title(xlab = "x (micrometers)", ylab = "y (micrometers)", cex.axis = 0.5),
+      color.palette = topo.colors
+    )
+    if (title == T) {
+      title(main = paste("with outliers", name, sep = " "), cex.main = 1)
+    }
+    title(sub = subname, cex.sub = 1 / 2)
+  }
+
+  #' -----------------------------------------------------------------------
+  #' if(rem.outliers == T || rem.outliers == "only"){
+  if (rem.outliers) { #' wl-19-11-2017, Sun: changed
+    slice <- remove_outliers(x = slice, na.rm = TRUE, replace.1.min = 0, replace.1.max = 0)
+
+    #' if(summary==F){
+    if (summary) { #' wl-19-11-2017, Sun: changed. Should be TRUE
+      boxplot(slice, main = (paste("distribution without 'outliers' for", imagedata.in[row, 1], ".", sep = " ")), cex.main = 1)
+      hist(slice, breaks <- seq(min(slice), max(slice), (max(slice) - min(slice)) / 100),
+        prob = T, main = paste("distribution without 'outliers' for", imagedata.in[row, 1], ".", sep = " "), cex.main = 1
+      )
+      lines(density(slice), col = "red", lwd = 2)
+    }
+
+    rescaled <- rescale(slice, scale)
+    section <- t(matrix(rescaled, nrow = y.cood, ncol = x.cood, byrow = T))
+
+    filled.contour(
+      x = seq(from = 1, to = x.cood, length = x.cood) * res.spatial,
+      y = seq(from = 1, to = y.cood, length = y.cood) * res.spatial,
+      z = section,
+      nlevels = 50,
+      axes = TRUE,
+      asp = 1,
+      plot.title = title(xlab = "x (micrometers)", ylab = "y (micrometers)", cex.axis = 0.5),
+      color.palette = topo.colors
+    )
+    if (title == T) {
+      title(main = paste("without outliers", name, sep = " "), cex.main = 1)
+    }
+    title(sub = subname, cex.sub = 1 / 2)
+  }
+}
+
+#' ========================================================================
+#' k-means clustering for imaging processing
+#' @param cluster.type Currently only "kmeans" suported
+#' @param imagedata.in Dataframe containing image data
+#' @param offset columns preceding data
+#' @param res.spatial spatial resolution of the image
+#' @param width width of image; x.cood
+#' @param height height of image; y.cood
+#' @param clusters number of desired clusters
+#' @return clustered images and cluster centers; writes csv files for
+#'   cluster centers
+#' @export
+#'
+#' ------------------------------------------------------------
+#' wl-13-02-2018, Tue: return intensity for saving option
+
+cluster <- function(cluster.type = cluster.type, imagedata.in = imagedata.in,
+                    offset = offset, res.spatial = res.spatial, width = x.cood,
+                    height = y.cood, clusters = clusters) {
+
+  #' to do k-means clustering based on spectral similarity of pixels
+  if (cluster.type == "kmeans") {
+    k <- kmeans(t(imagedata.in[, (offset + 1):ncol(imagedata.in)]), clusters)
+
+    #' rearrange your matrix to fit in image space, where nrow=y and ncol=x
+    #' transpose for the heatmap
+
+    k.matrix <- data.frame()
+    k.matrix <- matrix(k$cluster, nrow = height, ncol = width, byrow = T)
+    t.k.matrix <- t(k.matrix)
+
+    #' plot the heatmap, choose colour scheme and colour according to cluster class
+    filled.contour(
+      x = seq(1, width, length = width) * res.spatial,
+      y = seq(1, height, length = height) * res.spatial,
+      z = t.k.matrix,
+      col = grey(seq(0, 1, length = 10)),
+      #' color.palette=topo.colors,
+      axes = TRUE,
+      nlevels = 12,
+      #' col=rainbow(10, alpha=0.5),
+      asp = 1,
+      plot.title = title(xlab = "x (micrometers)", ylab = "y (micrometers)", cex.axis = 0.5),
+      key.title = title("Cluster")
+    )
+    title(main = paste("k-means clustering -", clusters, "clusters", sep = " "), cex.main = 1)
+
+    #' ------------------------------------------------------------
+    #' wl-13-02-2018, Tue: get intensity matrix
+    colnames(k$centers) <- imagedata.in[, 1]
+    mz <- as.numeric(colnames(k$centers))
+    Intensity <- k$centers
+    rownames(Intensity) <- paste0("Cluster", 1:nrow(Intensity))
+
+    for (i in 1:clusters) { #' i = 2
+      #' wl-13-02-2018, Tue: move out this loop
+      #' colnames(k$centers) <- imagedata.in[,1]
+      #' mz <- as.numeric(colnames(k$centers))
+      #' Intensity <- k$centers[i,]
+      #' plot(mz, Intensity, "h")
+
+      plot(mz, Intensity[i, ], "h")
+      abline(0, 0)
+      title(main = paste("Cluster", i, sep = " "))
+
+      #' wl-24-08-2017: plot only this cluster and disable others using level
+      #' plot.
+
+      one.cluster <- t.k.matrix
+      one.cluster[one.cluster[, ] != i] <- 0 #' wl-24-08-2017: remove other clusters.
+
+      filled.contour(
+        x = seq(1, width, length = width) * res.spatial,
+        y = seq(1, height, length = height) * res.spatial,
+        z = one.cluster,
+        #' col=grey(seq(0,1,length=2)),
+        col = c("black", sample(rainbow(10), 1)),
+        #' col=c("black", "purple"),
+        axes = TRUE,
+        nlevels = 2,
+        asp = 1,
+        plot.title = title(xlab = "x (micrometers)", ylab = "y (micrometers)", cex.axis = 0.5),
+      )
+      title(main = paste("k-means clustering -", "Cluster", i, sep = " "), cex.main = 1)
+
+      #' wl-07-11-2017, Tue: any output should be outside function
+      #' write.csv(Intensity, paste("Cluster_",i,".csv"))
+    }
+    Intensity #' wl-13-02-2018, Tue: return Intensity
+  }
+}
+
+#' ========================================================================
+#' wrapper to process image data
+#'
+#' @param process T to process data from imzML, F to skip processing
+#' @param pca T to conduct PCA image analysis
+#' @param slice T to generate two dimensional image of one ion defined in row
+#' @param cluster.k T to perform clustering
+#' @param ionisation_mode Choose "positive" or "negative"; determines which lipid classes to use when building database
+#' @param thres.int Defines if intensity threshold, above which ions are retained
+#' @param thres.low Defines the minumum m/z threshold, above which ions will be retained
+#' @param thres.high Defines the minumum m/z threshold, below which ions will be retained
+#' @param bin.ppm Mass accuracy for binning between spectra
+#' @param thres.filter Defines threshold for proportion of missing values (this is the step number, not the actual proportion)
+#' @param ppm.annotate Defines if ppm threshold for which |observed m/z - theotical m/z| must be less than for annotation to be retained
+#' @param res.spatial spatial resolution of image
+#' @param PCnum number of PCs to calculate
+#' @param row indices of row which corresponds to spectral data to plot in image slice - use image.norm_short.csv to find row number
+#' @param cluster.type At the moment only supports "kmeans"
+#' @param clusters Number of clusters to use for clustering
+#' @param ppm Tolerance (ppm) within which mass of isotope must be within .
+#' @param no_isotopes Number of isotopes to consider (1 or 2)
+#' @param prop.1 Proportion of monoisotope intensity the 1st isotope intensity must not exceed
+#' @param prop.2 Proportion of monoisotope intensity the 2nd isotope intensity must not exceed
+#' @param search.mod Search modifications T/F.
+#' @param mod modifications to search eg. c(NL=T, label=F, oxidised=T,desat=T)
+#' @param lookup_mod A dataframe defining modifications
+#' @param adducts vector of adducts to be searched in the library of lipid masses
+#' @param sel.class A vector defining classes of lipids to be included in the library
+#' @param fixed Defines if one of the SN positions is fixed, default is F.
+#' @param fixed_FA Defines the name of the fixed FA is fixed is T, e.g. 16, 16.1, 18.2.
+#' @param lookup_lipid_class A data.frame defining lipid classes
+#' @param lookup_FA A dataframe defining FAs
+#' @param lookup_element A dataframe defining elements
+#' @param files a vector of file names; currently only supports processing one file at a time
+#' @param spectra_dir Defines the path to the spectral files,
+#' @param imzMLparse path to imzMLConverter
+#' @param percentage.deiso Defines the proportion of total pixels to select, at random from the first file to produce a subset of the image
+#' @param steps Sequence of values between 0 and 1 that define the thresholds of missing values to test
+#' @param imagedata.in Dataframe containing image
+#' @param norm.type "TIC" or "median" or "standards" or "none", recommend "TIC"
+#' @param standards default is NULL, vector of row indices corresponding to variables that are standards
+#' @param scale.type options are "cs" center and pareto scale, "c" center only, "pareto" pareto only and "none"
+#' @param scale range of scale that intensity values will be scaled to
+#' @param transform T/F to perform log transform
+#' @param x.cood width of image
+#' @param y.cood height of image
+#' @param nlevels Graduations of colour scale.
+#' @param name main name of image.
+#' @param subname sub name of image
+#' @param rem.outliers Choose "only" to show only images after removing outliers, T for both with and without outliers
+#' @param summary T/F to show extra information
+#' @param title show titles, T/F
+#' @param offset number of columns of text preceding data
+#'
+#' @return Dataframe of annotated image data. Variables are deisotoped
+#' binned m/z, observations are pixels. For image of width w and height h,
+#' the number of columns is w x h. The first w columns are from the first
+#' row (from left to right), the next w columns are the next row, from left
+#' to right and so on.
+#' @export
+massPix <- function(
+                    process = T,
+                    pca = T,
+                    slice = T,
+                    cluster.k = T,
+                    ionisation_mode = "positive",
+                    thres.int = 500000,
+                    thres.low = 200,
+                    thres.high = 1000,
+                    bin.ppm = 12,
+                    thres.filter = 11,
+                    ppm.annotate = 12,
+                    res.spatial = 50,
+                    PCnum = 5,
+                    row = 50,
+                    cluster.type = "kmeans",
+                    clusters = 6,
+                    ppm = 3,
+                    no_isotopes = 2,
+                    prop.1 = 0.9,
+                    prop.2 = 0.5,
+                    search.mod = T,
+                    mod = c(NL = T, label = F, oxidised = T, desat = T),
+                    lookup_mod,
+                    adducts,
+                    sel.class,
+                    fixed = F,
+                    fixed_FA,
+                    lookup_lipid_class,
+                    lookup_FA,
+                    lookup_element,
+                    files,
+                    #' spectra_dir,
+                    lib_dir, #' wl-07-11-2017, Tue: added
+                    imzMLparse,
+                    percentage.deiso = 3,
+                    steps = seq(0, 1, 0.05),
+                    imagedata.in = imagedata.in,
+                    norm.type = "TIC",
+                    standards = NULL,
+                    scale.type = "cs",
+                    transform = F,
+                    scale = 100,
+                    x.cood = x.cood,
+                    y.cood = y.cood,
+                    nlevels = 50,
+                    #' name = "",
+                    #' subname = "",
+                    rem.outliers = "only",
+                    summary = T,
+                    title = T,
+                    offset = 4) {
+
+  #' setting up, reading library files
+  #' to read and process very large files
+  options(java.parameters = "Xmx4g")
+
+  #' read in library files
+  setwd(lib_dir)
+  read <- read.csv("lib_FA.csv", sep = ",", header = T)
+  lookup_FA <- read[, 2:4]
+  row.names(lookup_FA) <- read[, 1]
+
+  read <- read.csv("lib_class.csv", sep = ",", header = T)
+  lookup_lipid_class <- read[, 2:3]
+  row.names(lookup_lipid_class) <- read[, 1]
+
+  read <- read.csv("lib_element.csv", sep = ",", header = T)
+  lookup_element <- read[, 2:3]
+  row.names(lookup_element) <- read[, 1]
+
+  read <- read.csv("lib_modification.csv", sep = ",", header = T)
+  lookup_mod <- read[, 2:ncol(read)]
+  row.names(lookup_mod) <- read[, 1]
+
+  #' parsing the data and getting x and y dimensions
+  imzMLparse <- paste(home_dir, "imzMLConverter/imzMLConverter.jar", sep = "") # spectra files
+
+  setwd(spectra_dir)
+  files <- list.files(, recursive = TRUE, full.names = TRUE, pattern = ".imzML")
+
+  setwd(spectra_dir)
+  .jinit()
+  .jaddClassPath(path = imzMLparse)
+  imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(paste(getwd(), substr(files, 2, 100), sep = ""))
+  x.cood <- J(imzML, "getWidth")
+  y.cood <- J(imzML, "getHeight")
+
+  #' make library
+  if (process == T) {
+    dbase <- makelibrary(ionisation_mode, sel.class, fixed, fixed_FA, lookup_lipid_class, lookup_FA, lookup_element)
+    print(paste("library containing", ncol(dbase), "entries was made", sep = " "))
+
+    #' extract m/z and pick peaks
+    setwd(spectra_dir)
+    extracted <- mzextractor(files, spectra_dir, imzMLparse, thres.int, thres.low, thres.high)
+    peaks <- peakpicker.bin(extracted, bin.ppm) # pick peaks
+
+    #' perform deisotoping on a subset of the image
+    temp.image <- subsetImage(
+      extracted, peaks, percentage.deiso,
+      thres.int, thres.low, thres.high, files,
+      spectra_dir, imzMLparse
+    )
+    temp.image.filtered <- filter(
+      imagedata.in = temp.image, steps,
+      thres.filter, offset = 1
+    )
+    deisotoped <- deisotope(ppm, no_isotopes, prop.1, prop.2,
+      peaks = list("", temp.image.filtered[, 1]),
+      image.sub = temp.image.filtered, search.mod, mod,
+      lookup_mod
+    )
+
+    #' perform annotation of lipids using library
+    annotated <- annotate(
+      ionisation_mode, deisotoped, adducts, ppm.annotate,
+      dbase
+    )
+
+    #' make full image and add lipid ids
+    final.image <- contructImage(
+      extracted, deisotoped, peaks, imzMLparse,
+      spectra_dir, thres.int, thres.low,
+      thres.high, files
+    )
+    ids <- cbind(deisotoped[[2]][, 1], annotated, deisotoped[[2]][, 3:4])
+    #' create annotated image
+    image.ann <- cbind(ids, final.image[, 2:ncol(final.image)])
+
+    #' normalise image
+    image.norm <- normalise(
+      imagedata.in = image.ann, norm.type,
+      standards, offset = 4
+    )
+
+    #' wl-23-08-2017: save results for 'make library'
+    write.csv(image.norm[, ], "image.norm.csv")
+    write.csv(image.norm[, 1:3], "image.norm_short.csv")
+
+    image.process <- image.norm
+  } else {
+    image.process <- read.csv("image.norm.csv")
+    image.process <- image.process[, 2:ncol(image.process)]
+  }
+
+  #' perform PCA if requested
+  if (pca == T) {
+    image.scale <- centreScale(
+      imagedata.in = image.process, scale.type,
+      transform, offset = 4
+    )
+
+    imagedata.in <- image.scale
+
+    imagePca(
+      imagedata.in = image.scale, offset = 4, PCnum, scale, x.cood,
+      y.cood, nlevels, res.spatial, summary, title, rem.outliers
+    )
+
+    pca <- princomp(t(imagedata.in[, (offset + 1):ncol(imagedata.in)]),
+      cor = FALSE, scores = TRUE, covmat = NULL
+    )
+
+    labs.all <- as.numeric(as.vector(imagedata.in[, 1]))
+    for (i in 1:PCnum) {
+      loadings <- pca$loadings[, i]
+      loadings <- cbind(loadings, labs.all)
+      write.csv(loadings, paste("loadings_PC", i, ".csv"))
+    }
+  }
+
+  #' make ion slice if requested
+  if (slice == T) {
+    imageSlice(row,
+      imagedata.in = image.process, scale, x.cood, y.cood,
+      nlevels, name = image.process[row, 1],
+      subname = image.process[row, 2], offset = 4, res.spatial,
+      rem.outliers, summary, title
+    )
+  }
+
+  #' perform clustering if requested
+  if (cluster.k == T) {
+    cluster(cluster.type,
+      imagedata.in = image.process, offset, width = x.cood,
+      res.spatial, height = y.cood, clusters
+    )
+  }
+
+  #' returns normalised data file, also printed as a csv
+  if (process == T) {
+    return(image.norm)
+  }
+}
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/imzMLConverter/imzMLConverter.jar
Binary file masspix/imzMLConverter/imzMLConverter.jar has changed
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/libraries/lib_FA.csv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/libraries/lib_FA.csv	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,32 @@
+FAname,FAmass,FAcarbon,FAdoublebond
+10,172.1463,10,0
+12,200.1776,12,0
+13,214.1932,13,0
+14,228.2089,14,0
+15,242.2245,15,0
+16,256.2402,16,0
+16.1,254.2243,16,1
+17,270.2558,17,0
+17.1,268.2399,17,1
+17.2,266.2245,17,2
+18,284.2715,18,0
+18.1,282.2558,18,1
+18.2,280.2402,18,2
+18.3,278.2245,18,3
+19.1,296.2709,19,1
+19,298.2866,19,0
+20,312.3028,20,0
+20.1,310.2871,20,1
+20.2,308.2715,20,2
+20.3,306.2558,20,3
+20.4,304.2402,20,4
+20.5,302.2245,20,5
+21,326.3184,21,0
+22,340.3341,22,0
+22.2,336.3028,22,2
+22.4,332.2715,22,4
+22.5,330.2553,22,5
+22.6,328.2396,22,6
+24.1,366.3497,24,1
+16.0L,272.2938,16,0
+0,0,0,0
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/libraries/lib_class.csv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/libraries/lib_class.csv	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,18 @@
+lipid_class,headgroup_mass,FA_number
+TG,41.039125,3
+DG,58.041865,2
+PC,223.09745,2
+PA,138.00825,2
+PE,181.05045,2
+PS,225.0404,2
+PG,212.04505,2
+PI,300.06115,2
+PIP,380.02745,2
+PIP2,459.99375,2
+PIP3,539.96005,2
+LysoPC,240.10019,1
+DG-H20,40.0313,2
+CE,369.3516,1
+FFA,1.007825,1
+SM,166.08675,2
+Cer,1.0312,2
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/libraries/lib_element.csv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/libraries/lib_element.csv	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,13 @@
+element,mass,comment
+H,1.007825,accurate
+C12,12,accurate
+O,15.994915,accurate
+P,30.973763,accurate
+N,14.003074,accurate
+Na,22.98977,accurate
+K,38.963708,accurate
+Li,7.016005,accurate
+NH4,18.034374,accurate
+C13,13.003355,accurate
+Cl,34.968853,isotope 35 (75% abundance)
+CH3COO,59.013305,accurate
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/libraries/lib_modification.csv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/libraries/lib_modification.csv	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,12 @@
+name,type,class,mass
+choline,NL,insource,-59.073499
+phosphocholine,NL,insource,-183.066047
+PE-C2H5N,NL,insource,-43.042199
+phosphoethanolamine,NL,insource,-141.019097
+water,NL,insource,-18.010565
+C13palmitate,label,stableisotope,16.05368
+oxidised,oxidised,biomod,15.994915
+desat.1,desat,biomod,-2.01565
+desat.2,desat,biomod,-4.0313
+desat.3,desat,biomod,-6.04695
+desat.4,desat,biomod,-8.0626
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/macros.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/macros.xml	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,36 @@
+<macros>
+  <xml name="requirements">
+    <requirements>
+      <requirement type="package" version="1.6.4">r-optparse</requirement>
+      <requirement type="package" version="5.0.0">r-writexls</requirement>
+      <requirement type="package" version="0.9_11">r-rjava</requirement>
+      <requirement type="package" version="1.7.5">r-calibrate</requirement>
+      <requirement type="package" version="8.0.112">java-jdk</requirement>
+    </requirements>
+  </xml>
+  <xml name="stdio">
+    <stdio>
+      <regex match="Execution halted"
+            source="both"
+            level="fatal"
+            description="Execution halted." />
+      <regex match="Error in"
+            source="both"
+            level="fatal"
+            description="An undefined error occurred, please check your input
+                          carefully and contact your administrator." />
+      <regex match="Fatal error"
+            source="both"
+            level="fatal"
+            description="An undefined error occurred, please check your input
+                          carefully and contact your administrator." />
+    </stdio>
+  </xml>
+  <xml name="infile_imzml">
+    <param name="imzML_file" value="" ftype="imzml">
+      <composite_data value="cut_masspix.imzML"/>
+      <composite_data value="cut_masspix.ibd"/>
+    </param>
+  </xml>
+
+</macros>
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/massPix.R
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/massPix.R	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,523 @@
+#' wl-02-11-2017, Thu: commence
+#' wl-07-11-2017, Tue: debug using manual test
+#' wl-10-11-2017, Fri: change 'steps' as float
+#' wl-24-11-2017, Fri: Major changes
+#' wl-25-11-2017, Sat: error handling
+#' wl-07-11-2017, Thu: add debug codes
+#' wl-25-01-2018, Thu: remove user's input for 'offset'
+#' wl-30-01-2018, Tue: fix bugs in 'standards'
+#' wl-12-02-2018, Mon: change output file as tabular (.tab) for galaxy only
+#' wl-14-02-2018, Wed: save cluster intensity data
+#' wl-28-03-2019, Thu: apply style_file() to reformat this script and use
+#'  vim's folding as outline view. Without reformatng, the folding
+#'  is messy.
+#' Usages:
+#'  1.) For command line and galaxy, change `com_f` to TRUE.
+#'  2.) For command line, change `home_dir` as appropriate
+#'      For Windows, run: massPix.bat
+#'      For Linux, run: ./massPix.sh
+#'  3.) For interactive environment, change `com_f` to FALSE
+
+## ==== General settings ====
+
+rm(list = ls(all = T))
+set.seed(123)
+
+#' flag for command-line use or not. If false, only for debug interactively.
+com_f <- T
+
+#' galaxy will stop even if R has warning message
+options(warn = -1) #' disable R warning. Turn back: options(warn=0)
+
+#' Setup R error handling to go to stderr
+#' options(show.error.messages = F, error = function() {
+#'   cat(geterrmessage(), file = stderr())
+#'   q("no", 1, F)
+#' })
+
+#' we need that to not crash galaxy with an UTF8 error on German LC settings.
+loc <- Sys.setlocale("LC_MESSAGES", "en_US.UTF-8")
+
+suppressPackageStartupMessages({
+  library(optparse)
+  library(calibrate)
+  library(rJava)
+  library(WriteXLS)
+})
+
+## ==== Command line or interactive setting ====
+
+if (com_f) {
+
+  #' Setup home directory
+  #' wl-24-11-2017, Fri: A dummy function for the base directory. The reason
+  #' to write such a function is to keep the returned values by
+  #' 'commandArgs' with 'trailingOnly = FALSE' in a local environment
+  #' otherwise 'parse_args' will use the results of
+  #' 'commandArgs(trailingOnly = FALSE)' even with 'args =
+  #' commandArgs(trailingOnly = TRUE)' in its argument area.
+  func <- function() {
+    argv <- commandArgs(trailingOnly = FALSE)
+    path <- sub("--file=", "", argv[grep("--file=", argv)])
+  }
+  #' prog_name <- basename(func())
+  home_dir <- paste0(dirname(func()), "/")
+
+  #' Specify our desired options in a list by default OptionParser will add
+  #' an help option equivalent to make_option(c("-h", "--help"),
+  #' action="store_true", default=FALSE, help="Show this help message and
+  #' exit")
+  option_list <- list(
+    make_option(c("-v", "--verbose"),
+      action = "store_true", default = TRUE,
+      help = "Print extra output [default]"
+    ),
+    make_option(c("-q", "--quietly"),
+      action = "store_false",
+      dest = "verbose", help = "Print little output"
+    ),
+
+    #' input files
+    make_option("--imzML_file",
+      type = "character",
+      help = "Mass spectrometry imaging data to be processed.
+              Currently imzML format is supported."
+    ),
+    make_option("--image_file",
+      type = "character",
+      help = "Processed imaging data to be further analysis."
+    ),
+
+    #' image processing
+    make_option("--process", type = "logical", default = TRUE),
+
+    #' make library
+    make_option("--ionisation_mode", type = "character", default = "positive"),
+    make_option("--fixed", type = "logical", default = FALSE),
+    make_option("--fixed_FA", type = "double", default = 16),
+
+    #' mz_extractor
+    make_option("--thres_int", type = "integer", default = 100000),
+    make_option("--thres_low", type = "integer", default = 200),
+    make_option("--thres_high", type = "integer", default = 1000),
+
+    #' peak_bin
+    make_option("--bin_ppm", type = "integer", default = 10),
+
+    #' subset_image
+    make_option("--percentage_deiso", type = "integer", default = 3),
+
+    #' filter
+    make_option("--steps", type = "double", default = 0.05),
+    make_option("--thres_filter", type = "integer", default = 11),
+
+    #' deisotope
+    make_option("--ppm", type = "integer", default = 3),
+    make_option("--no_isotopes", type = "integer", default = 2),
+    make_option("--prop_1", type = "double", default = 0.9),
+    make_option("--prop_2", type = "double", default = 0.5),
+    make_option("--search_mod", type = "logical", default = TRUE),
+    make_option("--mod",
+      type = "character",
+      default = "c(NL = T, label = F, oxidised = F, desat = F)"
+    ),
+
+    #' annotate
+    make_option("--ppm_annotate", type = "integer", default = 10),
+
+    #' normalise
+    make_option("--norm_type", type = "character", default = "TIC"),
+    make_option("--standards", type = "character", default = "NULL"),
+
+    #' output parameters and files
+    make_option("--image_out",
+      type = "character", default = "image.tsv",
+      help = "Processed imaging data visualisation"
+    ),
+
+    make_option("--rdata", type = "logical", default = TRUE),
+    make_option("--rdata_out",
+      type = "character", default = "r_running.rdata",
+      help = "All the running results in RData for inspection."
+    ),
+
+    #' plot parameters
+    make_option("--scale", type = "integer", default = 100),
+    make_option("--nlevels", type = "integer", default = 50),
+    make_option("--res_spatial", type = "integer", default = 50),
+    make_option("--rem_outliers", type = "logical", default = TRUE),
+    make_option("--summary", type = "logical", default = FALSE),
+    make_option("--title", type = "logical", default = TRUE),
+
+    #' pca plot
+    make_option("--pca", type = "logical", default = TRUE),
+    make_option("--pca_out", type = "character", default = "pca.pdf"),
+    make_option("--scale_type", type = "character", default = "cs"),
+    make_option("--transform", type = "logical", default = FALSE),
+    make_option("--PCnum", type = "integer", default = 5),
+    make_option("--loading", type = "logical", default = TRUE),
+    make_option("--loading_out", type = "character", default = "loading.xlsx"),
+
+    #' slice plot
+    make_option("--slice", type = "logical", default = TRUE),
+    make_option("--row", type = "integer", default = 12),
+    make_option("--slice_out", type = "character", default = "slice.pdf"),
+
+    #' cluster plot
+    make_option("--clus", type = "logical", default = TRUE),
+    make_option("--clus_out", type = "character", default = "clus.pdf"),
+    make_option("--cluster_type", type = "character", default = "kmeans"),
+    make_option("--clusters", type = "integer", default = 5),
+    make_option("--intensity", type = "logical", default = TRUE),
+    make_option("--intensity_out", type = "character", default = "intensity.tsv")
+  )
+
+  opt <- parse_args(
+    object = OptionParser(option_list = option_list),
+    args = commandArgs(trailingOnly = TRUE)
+  )
+} else {
+  #' home_dir <- "C:/R_lwc/massPix/"         #' for windows
+  home_dir <- "/home/wl/my_galaxy/massPix/" #' for linux. must be case-sensitive
+  opt <- list(
+    #' -------------------------------------------------------------------
+    #' input files. Note that using full path here.
+    imzML_file = paste0(home_dir, "test-data/test_pos.imzML"),
+    image_file = paste0(home_dir, "test-data/image_norm.tsv"),
+
+    #' image data processing parameters
+    process = T,
+
+    #' make library
+    ionisation_mode = "positive",
+    fixed = FALSE,
+    fixed_FA = 16,
+    #' mz_extractor
+    thres_int = 100000,
+    thres_low = 200,
+    thres_high = 1000,
+    #' peak_bin
+    bin_ppm = 10,
+    #' subset_image
+    percentage_deiso = 3,
+    #' filter
+    steps = 0.05,
+    thres_filter = 11,
+    #' deisotope
+    ppm = 3,
+    no_isotopes = 2,
+    prop_1 = 0.9,
+    prop_2 = 0.5,
+    search_mod = TRUE,
+    mod = "c(NL = T, label = F, oxidised = F, desat = F)",
+    #' annotate
+    ppm_annotate = 10,
+    #' normalise
+    norm_type = "TIC",
+    standards = "NULL",
+
+    #' output parameters and files
+    image_out = paste0(home_dir, "test-data/res/image.tsv"),
+
+    rdata = TRUE,
+    rdata_out = paste0(home_dir, "test-data/res/r_running.rdata"),
+
+    #' plot parameters
+    scale = 100,
+    nlevels = 50,
+    res_spatial = 50,
+    rem_outliers = TRUE,
+    summary = FALSE,
+    title = TRUE,
+
+    #' pca plot
+    pca = TRUE,
+    pca_out = paste0(home_dir, "test-data/res/pca.pdf"),
+    scale_type = "cs",
+    transform = FALSE,
+    PCnum = 5,
+    loading = TRUE,
+    loading_out = paste0(home_dir, "test-data/res/loading.xlsx"),
+
+    #' slice plot
+    slice = TRUE,
+    slice_out = paste0(home_dir, "test-data/res/slice.pdf"),
+    row = 12,
+
+    #' cluster plot
+    clus = TRUE,
+    clus_out = paste0(home_dir, "test-data/res/clus.pdf"),
+    cluster_type = "kmeans",
+    clusters = 5,
+    intensity = TRUE,
+    intensity_out = paste0(home_dir, "test-data/res/intensity.tsv")
+  )
+}
+#' opt
+
+suppressPackageStartupMessages({
+  source(paste0(home_dir, "all_massPix.R"))
+})
+
+## ==== Pre-processing ====
+
+#' imzML converter
+lib_dir <- paste0(home_dir, "libraries/")
+imzMLparse <- paste0(home_dir, "imzMLConverter/imzMLConverter.jar")
+
+options(java.parameters = "Xmx4g")
+
+#' enforce the following required arguments
+if (is.null(opt$imzML_file)) {
+  cat("'imzML_file' is required\n")
+  q(status = 1)
+}
+#' wl-07-02-2018, Wed: 'imzML_file' must be provided no matter what
+#' 'process' is. For 'process' is FALSE, it gives 'x.cood' and 'y.cood' for
+#' visualisation.
+
+if (!opt$process) {
+  if (is.null(opt$image_file)) {
+    cat("'image_file' is required\n")
+    q(status = 1)
+  }
+}
+
+#' read in library files
+read <- read.csv(paste(lib_dir, "lib_FA.csv", sep = "/"), sep = ",", header = T)
+lookup_FA <- read[, 2:4]
+row.names(lookup_FA) <- read[, 1]
+
+read <- read.csv(paste(lib_dir, "lib_class.csv", sep = "/"), sep = ",", header = T)
+lookup_lipid_class <- read[, 2:3]
+row.names(lookup_lipid_class) <- read[, 1]
+
+read <- read.csv(paste(lib_dir, "lib_element.csv", sep = "/"), sep = ",", header = T)
+lookup_element <- read[, 2:3]
+row.names(lookup_element) <- read[, 1]
+
+read <- read.csv(paste(lib_dir, "lib_modification.csv", sep = "/"), sep = ",", header = T)
+lookup_mod <- read[, 2:ncol(read)]
+row.names(lookup_mod) <- read[, 1]
+
+#' parsing the data and getting x and y dimensions
+.jinit()
+.jaddClassPath(path = imzMLparse)
+
+imzML <- J("imzMLConverter.ImzMLHandler")$parseimzML(opt$imzML_file)
+#' wl-07-11-2017, Tue: Location opt$ibd_file is also written into imzML.
+#' Note that opt$imzML_file and opt$ibd_file must have the same file name
+#' and extention names imzML and ibd, respectively. You can see this from
+#' CPP file: (https://goo.gl/WTkFkn)
+#'
+#'  // Remove ".imzML" from the end of the file
+#' 	this->ibdLocation = imzMLFilename.substr(0, imzMLFilename.size()-6) + ".ibd";
+#'
+#' Otherwise this function: J(spectrum, 'getIntensityArray') does not work.
+#' Three functions mzextractor, subsetImage and contructImage call this
+#' function.
+#' wl-25-11-2017, Sat: imzML and ibd file must be uploaded and located in
+#' the same directory. If so, no need to pass ibd file into R code since
+#' imzMLConverter will get ibd file implicitely based on the directory and
+#' name of imzML file.
+
+x.cood <- J(imzML, "getWidth")
+y.cood <- J(imzML, "getHeight")
+
+## ==== Main Process ====
+
+if (opt$process) {
+  #' make library
+  dbase <- makelibrary(
+    ionisation_mode = opt$ionisation_mode,
+    sel.class = NULL, fixed = opt$fixed,
+    fixed_FA = opt$fixed_FA,
+    lookup_lipid_class = lookup_lipid_class,
+    lookup_FA = lookup_FA,
+    lookup_element = lookup_element
+  )
+
+  #' Extract m/z and pick peaks
+  extracted <- mzextractor(
+    files = opt$imzML,
+    imzMLparse = imzMLparse,
+    thres.int = opt$thres_int,
+    thres.low = opt$thres_low,
+    thres.high = opt$thres_high
+  )
+
+  #' Bin all m/zs by ppm bucket
+  peaks <- peakpicker.bin(extracted = extracted, bin.ppm = opt$bin_ppm)
+
+  #' Generate subset of first image file to improve speed of deisotoping
+  temp.image <- subsetImage(
+    extracted = extracted, peaks = peaks,
+    percentage.deiso = opt$percentage_deiso,
+    thres.int = opt$thres_int,
+    thres.low = opt$thres_low,
+    thres.high = opt$thres_high,
+    files = opt$imzML,
+    imzMLparse = imzMLparse
+  )
+
+  #' Filter to a matrix subset that includes variables above a threshold of
+  #' missing values
+  temp.image.filtered <- filter(
+    imagedata.in = temp.image,
+    steps = seq(0, 1, opt$steps),
+    thres.filter = opt$thres_filter,
+    offset = 1
+  )
+
+  #' Perform deisotoping on a subset of the image
+  deisotoped <- deisotope(
+    ppm = opt$ppm, no_isotopes = opt$no_isotopes,
+    prop.1 = opt$prop_1, prop.2 = opt$prop_2,
+    peaks = list("", temp.image.filtered[, 1]),
+    image.sub = temp.image.filtered,
+    search.mod = opt$search_mod,
+    mod = eval(parse(text = opt$mod)),
+    lookup_mod = lookup_mod
+  )
+
+  #' Perform annotation of lipids using library
+  annotated <- annotate(
+    ionisation_mode = opt$ionisation_mode,
+    deisotoped = deisotoped,
+    ppm.annotate = opt$ppm_annotate,
+    dbase = dbase
+  )
+
+  #' make full image and add lipid ids
+  #' wl-23-08-2017: it takes **LONG TIME**.
+  final.image <- contructImage(
+    extracted = extracted,
+    deisotoped = deisotoped,
+    peaks = peaks, imzMLparse = imzMLparse,
+    thres.int = opt$thres_int,
+    thres.low = opt$thres_low,
+    thres.high = opt$thres_high,
+    files = opt$imzML
+  )
+
+  ids <- cbind(deisotoped[[2]][, 1], annotated, deisotoped[[2]][, 3:4])
+
+  #' Create annotated image
+  image.ann <- cbind(ids, final.image[, 2:ncol(final.image)])
+
+  #' Normalise image
+  image.norm <- normalise(
+    imagedata.in = image.ann,
+    norm.type = opt$norm_type,
+    standards = eval(parse(text = opt$standards)),
+    offset = 4
+  )
+
+  #' wl-12-02-2018, Mon: change the first column name
+  colnames(image.norm)[1] <- "peak"
+
+  #' save processed results
+  #' write.csv(image.norm, file=opt$image_out, row.names = FALSE)
+  write.table(image.norm, file = opt$image_out, sep = "\t", row.names = FALSE)
+
+  #' save to rda for debug
+  if (opt$rdata) {
+    save(image.norm, image.ann, final.image, annotated, deisotoped,
+      temp.image.filtered, temp.image, peaks, extracted, dbase,
+      file = opt$rdata_out
+    )
+  }
+} else {
+  image.norm <- read.table(opt$image_file,
+    sep = "\t", header = TRUE,
+    na.strings = "", stringsAsFactors = T
+  )
+}
+
+
+## ==== Perform PCA if requested ====
+
+if (opt$pca) {
+  image.scale <- centreScale(
+    imagedata.in = image.norm,
+    scale.type = opt$scale_type,
+    transform = opt$transform,
+    offset = 4
+  )
+
+  pdf(file = opt$pca_out, onefile = T)
+  imagePca(
+    imagedata.in = image.scale, offset = 4,
+    PCnum = opt$PCnum, scale = opt$scale,
+    x.cood = x.cood, y.cood = y.cood,
+    nlevels = opt$nlevels, res.spatial = opt$res_spatial,
+    rem.outliers = opt$rem_outliers,
+    summary = opt$summary, title = opt$title
+  )
+  dev.off()
+
+  if (opt$loading) {
+    pca <- princomp(t(image.scale[, (4 + 1):ncol(image.scale)]),
+      cor = FALSE,
+      scores = TRUE, covmat = NULL
+    )
+    labs.all <- as.numeric(as.vector(image.scale[, 1]))
+
+    #' for (i in 1:opt$PCnum){
+    #'   loadings <- pca$loadings[,i]
+    #'   loadings <- cbind(loadings, labs.all)
+    #'   write.csv(loadings, file=paste0(home_dir,"/res/", "loadings_PC",i,".csv"))
+    #' }
+
+    #' wl-05-02-2018, Mon: save as one excel file
+    ld <- lapply(1:opt$PCnum, function(i) {
+      loadings <- pca$loadings[, i]
+      loadings <- cbind(loadings, labs.all)
+      loadings <- as.data.frame(loadings)
+    })
+    names(ld) <- paste0("PC", 1:opt$PCnum)
+
+    WriteXLS(ld,
+      ExcelFileName = opt$loading_out,
+      row.names = F, FreezeRow = 1
+    )
+  }
+}
+
+## ==== Make ion slice if requested ====
+
+if (opt$slice) {
+  pdf(file = opt$slice_out, onefile = T)
+  imageSlice(
+    row = opt$row, imagedata.in = image.norm, scale = opt$scale,
+    x.cood = x.cood, y.cood = y.cood,
+    nlevels = opt$nlevels,
+    name = image.norm[opt$row, 1],
+    subname = image.norm[opt$row, 2],
+    offset = 4, res.spatial = opt$res_spatial,
+    rem.outliers = opt$rem_outliers, summary = opt$summary,
+    title = opt$title
+  )
+  dev.off()
+}
+
+## ==== Perform clustering if requested ====
+
+if (opt$clus) {
+  pdf(file = opt$clus_out, onefile = T)
+  intensity <- cluster(
+    cluster.type = opt$cluster_type,
+    imagedata.in = image.norm,
+    offset = 4, res.spatial = opt$res_spatial,
+    width = x.cood, height = y.cood,
+    clusters = opt$clusters
+  )
+  dev.off()
+
+  if (opt$intensity) {
+    #' write.table(intensity,file=opt$intensity_out,sep="\t")
+    #' wl-14-02-2018, Wed: more need to be done for "\t"
+    tmp <- cbind(Clusters = rownames(intensity), intensity)
+    write.table(tmp, file = opt$intensity_out, sep = "\t", row.name = FALSE)
+  }
+}
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/massPix.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/massPix.xml	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,714 @@
+<!--
+    wl-02-11-2017, Thu: commence
+    wl-25-11-2017, Sat: The first working version
+    wl-28-11-2017, Tue: deal with composite files
+    wl-25-01-2018, Thu: remove 'offset' and add more help from Zoe.
+    wl-14-02-2018, Wed: More modifications:
+      1) change text file format from csv to tsv
+      2) more control for output
+    wl-06-04-2019, Sat: add more tests for planemo. 
+-->
+<tool id="massPix" name="massPix" version="0.1.0">
+  <description>
+    Processes high resolution mass spectrometry imaging data,
+    performs multivariate statistics (PCA, clustering) and lipid
+    identification.
+  </description>
+  <macros>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="requirements" />
+  <expand macro="stdio" />
+
+  <command>
+    <![CDATA[
+      ln -s '${imzML_file.extra_files_path}/imzml' data.imzml &&
+      ln -s '${imzML_file.extra_files_path}/ibd' data.ibd &&
+
+      Rscript '${__tool_directory__}/massPix.R'
+      --imzML_file data.imzml
+
+      --process '$process.process_selector'      
+      #if $process.process_selector =="TRUE":
+
+          ## Making library
+          --ionisation_mode '$process.make_library.ionisation_mode'
+          --fixed '$process.make_library.fixed'
+          --fixed_FA '$process.make_library.fixed_FA'
+          
+          ## mz_extractor
+          --thres_int '$process.mz_extractor.thres_int' 
+          --thres_low '$process.mz_extractor.thres_low'
+          --thres_high '$process.mz_extractor.thres_high'
+          
+          ## peak_piucker_bin
+          --bin_ppm '$process.peak_piucker_bin.bin_ppm'
+          
+          ## subset_image
+          --percentage_deiso '$process.subset_image.percentage_deiso'
+          
+          ## filter
+          --steps '$process.filter.steps'
+          --thres_filter '$process.filter.thres_filter'
+          
+          ## deisotope
+          --ppm '$process.deisotope.ppm'
+          --no_isotopes '$process.deisotope.no_isotopes'
+          --prop_1 '$process.deisotope.prop_1'
+          --prop_2 '$process.deisotope.prop_2'
+          --search_mod '$process.deisotope.search_mod'
+          ##--mod '$process.deisotope.mod'
+          ## wl-25-11-2017, Sat: Must add single quotes here since mod
+          ##   content includes parentheses. Otherwise error:
+          ##   syntax error near unexpected token `('
+
+        #set $NL_var = 'F'
+        #set $label_var = 'F'
+        #set $desat_var = 'F'
+        #set $oxidised_var = 'F'
+
+        #if 'nl' in str($process.deisotope.mod): 
+            #set $NL_var = 'T'
+        #elif 'lab' in str($process.deisotope.mod):
+            #set $label_var = 'T'
+        #elif 'des' in str($process.deisotope.mod): 
+            #set $desat_var = 'T'
+        #elif 'ox' in str($process.deisotope.mod): 
+            #set $oxidised_var = 'T'
+        #end if
+
+          --mod "c(NL = $NL_var, label = $label_var, oxidised = $oxidised_var, desat = $desat_var)"
+
+          ## annotate
+          --ppm_annotate '$process.annotate.ppm_annotate'
+          
+          ## normalise
+          --norm_type '$process.normalise.norm_type.norm_type_selector'
+          #if $process.normalise.norm_type.norm_type_selector == 'standards':
+            --standards '$process.normalise.norm_type.standards'
+          #end if
+
+          ## save processed image 
+          --image_out '$image_out'
+          #if $process.rdata: 
+            --rdata_out '$rdata_out'
+          #end if
+      #else:
+          --image_file '$process.image_file'
+      #end if
+
+      ## plot
+      --scale '$plot.scale'
+      --nlevels '$plot.nlevels'
+      --res_spatial '$plot.res_spatial'
+      --rem_outliers '$plot.rem_outliers'
+      --summary '$plot.summary'
+      --title '$plot.title'
+
+      --pca '$pca.pca_selector'
+      #if $pca.pca_selector =="TRUE":
+          --pca_out '$pca_out'    
+          --scale_type '$pca.scale_type'
+          --transform '$pca.transform'
+          --PCnum '$pca.PCnum'
+          --loading '$pca.loading'
+          #if $pca.loading:
+            --loading_out '$loading_out'
+          #end if  
+      #end if
+
+      --slice $slice_selector
+      #if $slice_selector:
+          --row '$row'
+          --slice_out '$slice_out'
+      #end if
+
+      --clus '$cluster.cluster_selector'
+      #if $cluster.cluster_selector =="TRUE":
+          --clus_out '$clus_out'
+          --cluster_type '$cluster.cluster_type'
+          --clusters '$cluster.clusters'
+          --intensity '$cluster.intensity'
+          #if $cluster.intensity:
+            --intensity_out '$intensity_out'
+          #end if  
+      #end if
+    ]]>
+  </command>
+
+  <!-- =============================================================== -->
+  <inputs>
+
+    <param name="imzML_file" type="data" format="imzml" 
+           label="Choose an imzml composite file"
+           help="imzml file contains imaging meta data. The imaging binary 
+                 data file (*.ibd) contains the mass spectral data. The two
+                 files must be uploaded as an 'imzml' 'composite' data type 
+                 via 'Get Data'. " />
+
+        <conditional name="process">
+            <param label="Process mass spectrometry imaging data"
+                 name="process_selector"
+                 type="select"
+                 help="Choose if you want to process MSI data or only visualise
+                       processed MSI data." >
+                <option value="TRUE" selected="True">perform processing</option>
+                <option value="FALSE">visualisation of processed file</option>
+            </param>
+
+            <when value="TRUE">
+
+        <!-- ########################################################### -->
+        <section name="make_library" title="Making library" > 
+
+          <param name="ionisation_mode" type="select"
+                 label="Specify ionisation mode"
+                 help="Choose 'positive' or 'negative', will determine
+                       which lipid classes are in database"
+                 display="radio">
+                <option value="positive" selected="True">positive</option>
+                <option value="negative">negative</option>
+          </param>
+
+          <param name="fixed" type="boolean" 
+                 truevalue="TRUE" falsevalue="FALSE" 
+                 checked="false" label="SN position fixed or not"
+                 help="Defines if one of the SN positions is fixed, default
+                       is false." />
+
+          <param name="fixed_FA" type="float" value="16"
+                 label="Fixed FA"
+                 help="Defines the name of the fixed FA eg 16, 18.1, 20.4." />
+        </section>
+
+        <!-- ########################################################### -->
+        <section name="mz_extractor" title="Extract m/z and pick peaks" >
+
+          <param name="thres_int" type="integer" value="100000"
+                 label="Intensity threshold"
+                 help="Defines the intensity threshold, above which ions are 
+                       retained"/>
+          
+          <param name="thres_low" type="integer" value="200"
+                 label="Minumum m/z threshold"
+                 help="Defines the minimum m/z threshold, above which ions 
+                       will be retained"/>
+
+          <param name="thres_high" type="integer" value="1000"
+                 label="Maximum m/z threshold"
+                 help="Defines the maximum m/z threshold, below which ions 
+                       will be retained"/>
+          
+        </section>
+
+        <!-- ########################################################### -->
+        <section name="peak_piucker_bin" title="Bin all m/zs by ppm bucket">
+          
+          <param name="bin_ppm" type="integer" value="10"
+                 label="Bin width (ppm)"
+                 help="Mass accuracy for binning between spectra. Suggest
+                       starting with 10 ppm bin width for data acquired with mass
+                       resolving power 60,000 at m/z 400; increase/decrease with
+                       lower/higher resolving power, respectively. Used to group
+                       common ions across all spectra (pixels) where ions are
+                       measured with slightly different m/z."  /> 
+         </section>
+
+        <!-- ########################################################### -->
+        <section name="subset_image"
+                 title="Generate subset of first image file to improve speed
+                        of deisotoping">
+
+          <param name="percentage_deiso" type="integer" value="3"
+                 label="Proportion of deisotoping"
+                 help="Defines the proportion of total pixels to select,
+                       at random from the first file to produce a subset
+                       of the image"/>
+        </section>
+
+        <!-- ########################################################### -->
+        <section name="filter"
+                 title="Filter to a matrix subset that includes
+                        variables above a threshold of missing values">
+          <param name="steps" type="float" value="0.05"
+                 min="0" max="1"
+                 label="Steps for filtering"
+                 help="This produces a sequence of values between 0 and 1 
+                       that defines the thresholds of missing values to test. 
+                       Do not change this value from 0.05 but rather change 
+                       Threshold for filtering to adjust missing value tolerance." />
+          
+          <param name="thres_filter" type="integer" value="11"
+                 min="1" max="21"
+                 label="Threshold for filtering"
+                 help="Defines threshold for proportion of missing values
+                       (this is the step number, not the actual proportion).
+                       Range is 1-21, where each step size corresponds to an increase 
+                       in 0.05 (5 %) missing values allowed. For example: 
+                       Step 1:  0 threshold - no missing values allowed (feature must 
+                       be present in at least 100% pixels)
+                       Step 6: 0.25 threshold -25 % missing values allowed (feature 
+                       must be present in at least 75 % pixels)
+                       Step 11: 0.5 threshold - 50 % missing values allowed (feature 
+                       must be present in at least 50 % pixels)
+                       Step 16: 0.75 threshold - 75 % missing values allowed (feature 
+                       must be present in at least 25 % pixels)
+                       Step 21:  1 threshold - 100 % missing values allowed (feature 
+                       must be present in at least 0 % pixels)."
+                 />
+        </section>
+
+        <!-- ########################################################### -->
+        <section name="deisotope"
+                 title="Perform deisotoping on a subset of the image">
+          
+          <param name="ppm" type="integer" value="3" label="Tolerance (ppm)"
+                 help="Tolerance (ppm) within which mass of isotope must
+                       be within"/>
+
+          <param name="no_isotopes" type="integer" value="2"
+                 min="1" max="2"
+                 label="Number of isotopes"
+                 help="Number of isotopes to consider (1 or 2)"/>
+
+          <param name="prop_1" type="float" value="0.9" min="0" max="1"
+                 label="First Proportion"
+                 help="Proportion of monoisotope intensity the 1st isotope
+                       intensity must not exceed"/>
+
+          <param name="prop_2" type="float" value="0.5" min="0" max="1"
+                 label="Second proportion"
+                 help="Proportion of monoisotope intensity the 2nd isotope
+                       intensity must not exceed"/>
+          
+          <param name="search_mod" type="boolean" 
+                 truevalue="TRUE" falsevalue="FALSE" checked="true" 
+                 label="Search modifications"
+                 help="Search modifications T/F."/>
+
+
+          <param name="mod" type="select"
+                 optional="True"
+                 display="checkboxes"
+                 multiple="True"
+                 label="Specify modifications to search"
+                 help="Modifications to search eg.neutral loss of
+                       head group or water; 13C palmitate lablled;
+                       1 to 4 additional desaturations; oxidised">
+             <option value="nl" selected="True">Neutral loss</option>
+             <option value="lab">13C palmitate labelled</option>
+             <option value="des">1 to 4 additional desaturations</option>
+             <option value="ox">Oxidised</option>
+        </param>
+
+        </section>
+
+        <!-- ########################################################### -->
+        <section name="annotate"
+                 title="Perform putative annotation on deisotoped image">
+          <param name="ppm_annotate" type="integer" value="10"
+                 label="Specify ppm threshold for annotation"
+                 help="Defines ppm threshold for which |observed m/z -
+                       theoretical m/z| must be less than for annotation to be
+                       retained. Suggest to use same mass tolerance 
+                       as bin width." /> 
+        </section>
+
+        <!-- ########################################################### -->
+        <section name="normalise" title="Normalise image">
+          <conditional name="norm_type">
+
+            <param name="norm_type_selector" type="select"
+                   label="Select a method for normalisation"
+                   help="Mode of normalisation" >
+              <option value="TIC" selected="true">Total Ion Current</option>
+              <option value="standards">Standard</option>
+              <option value="median">Median</option>
+              <option value="none">None</option>
+            </param>
+            <when value="standards">
+              <!-- FIXME: not sure 'text' is the right type for standards -->
+              <!-- wl-25-11-2017, Sat: R has a class of NULL. Convert text
+               "NULL" to NULL in R: as.null("NULL") -->
+              <param name="standards" type="text" value="NULL"
+                     label="Specify vector of row"
+                     help="Vector of row indices corresponding to variables
+                           that are standards. The input format should follow the 
+                           example: 'c(1,3:21,35)' where ':' stands for the range. 
+                           If the input is 'NULL', all rows will be used."/>
+             </when> 
+             <when value="TIC" />
+             <when value="median" />
+             <when value="none" />
+
+           </conditional>
+         </section>
+       
+         <param name="rdata" type="boolean" truevalue="TRUE" 
+                falsevalue="FALSE" checked="true"
+                label="Save all R running results"
+                help="Save all running results for inspection" />
+
+       </when>
+
+      <when value="FALSE">
+        <param name="image_file" format="tabular" type="data"
+               label="Choose processed data"
+               help="Choose processed data file for PCA or clustering analysys" />
+      </when>
+      
+    </conditional>
+
+    <section name="plot" title="Specify plot parameters">
+          <param name="scale" type="integer" value="100"
+                 label="Specify scale range"
+                 help="Range of scale that intensity values will be
+                       scaled to."/>
+
+          <param name="nlevels" type="integer" value="50"
+                 label="Specify Graduations"
+                 help="Graduations of colour scale."/>
+
+          <param name="res_spatial" type="integer" value="50"
+                 label="Specify spatial resolution"
+                 help="Spatial resolution of image" />
+
+          <!-- FIXME: Problem: mix str and boolean. Change as boolean.  -->
+          <param name="rem_outliers" type="boolean" truevalue="TRUE"
+                 falsevalue="FALSE" checked="true"
+                 label="Remove outliers or not"
+                 help="Remove intensities that are outliers or not" />
+
+          <param name="summary" type="boolean" 
+                 truevalue="TRUE" falsevalue="FALSE"
+                 checked="false"
+                 label="Give summary information or not"
+                 help="Summary information with boxplot and histogram"/>
+
+          <param name="title" type="boolean" 
+                 truevalue="TRUE" falsevalue="FALSE"
+                 checked="true"
+                 label="Show plot title or not"
+                 help="Provide plot title for outlier handling."/>
+    </section>
+    
+    <conditional name="pca">
+        <param name="pca_selector"
+             type="select"
+             label="Generate PCA plot"
+             help="Select generating a PCA plot or not" >
+                <option value="TRUE" selected="True">Generate PCA plot</option>
+                <option value="FALSE">no PCA plot</option>
+            </param>
+
+            <when value="TRUE">
+                  <param name="scale_type" type="select"
+                         label="Select a method for scaling"
+                         help="Mode of scaling. Valid argument: center, 
+                               center and pareto, pareto and none">
+                    <option value="cs" selected="true">Center and Pareto</option>
+                    <option value="c">Center</option>
+                    <option value="pareto">Pareto</option>
+                    <option value="none">None</option>
+                  </param>
+
+                  <param name="transform" type="boolean" 
+                         truevalue="TRUE" falsevalue="FALSE" checked="false"
+                         label="Transformation or not"
+                         help="Log transform data T/F"/>
+
+                  <param name="PCnum" type="integer" value="5" label="Specify PCs"
+                         help="Number of PCs to consider" /> 
+
+                  <param name="loading" type="boolean" 
+                         truevalue="TRUE" falsevalue="FALSE" checked="true"
+                         label="Save loading values"
+                         help="Save loading values for inspection."/>
+            </when>
+
+            <when value="FALSE" />
+        </conditional>
+
+        <param name="slice_selector" type="boolean" 
+               truevalue="TRUE" falsevalue="FALSE" checked="true"
+               label="Plot ion slice or not"
+               help="Make ion slice if requested" >
+        </param>
+
+        <param name="row" type="integer" value="12"
+             label="For ion slice plotting: specify row"
+             help="Row number to plot - this can be determined by 
+                   opening the processed image data file."
+             optional="True"/>
+    
+    <conditional name="cluster"> 
+        <param name="cluster_selector" type="select" 
+               label="Perform clustering or not"
+               help="Perform clustering or not" >
+            <option value="TRUE" selected="True">Perform clustering</option>
+            <option value="FALSE">No clustering</option>
+        </param>
+
+      <when value="TRUE">
+          <param name="cluster_type" type="select"
+                 label="Select a clustering method"
+                 help="Currently only 'kmeans' supported" >
+            <option value="kmeans" selected="true">k-means</option>
+          </param>
+
+          <param name="clusters" type="integer" value="5"
+                 label="Specify cluster numbers"
+                 help="Number of clusters to use" />
+
+          <param name="intensity" type="boolean" 
+                 truevalue="TRUE" falsevalue="FALSE" checked="true"
+                 label="Save cluster intensity values"
+                 help="Save cluster intensity for inspection."/>
+      </when>
+
+      <when value="FALSE" />
+
+    </conditional>
+  </inputs>
+
+  <!-- =============================================================== -->
+  <outputs>
+    <data format="tabular" name="image_out"
+          label="Processed imaging data on ${on_string}">
+      <filter> process['process_selector'] == "TRUE" </filter>
+    </data>
+    
+    <data format="rdata" name="rdata_out"
+          label="R running results on ${on_string}">
+          <filter> 
+            ((
+            process['process_selector'] == "TRUE" and
+            process['rdata'] == True
+            ))
+          </filter>
+    </data>
+
+    <data format="pdf" name="pca_out"
+          label="PCA plots on ${on_string}">
+      <filter> pca['pca_selector'] == "TRUE" </filter>
+    </data>
+
+    <data format="xlsx" name="loading_out"
+          label="PCA loading file on ${on_string}">
+          <filter> 
+            ((
+            pca['pca_selector'] == "TRUE" and
+            pca['loading'] == True
+            ))
+          </filter>
+    </data>
+
+    <data format="pdf" name="slice_out"
+          label="Slice plots on ${on_string}">
+      <filter> slice_selector = True </filter>
+    </data>
+
+    <data format="pdf" name="clus_out"
+          label="Cluster plots on ${on_string}">
+      <filter> cluster['cluster_selector'] == "TRUE" </filter>
+    </data>
+
+    <data format="tabular" name="intensity_out"
+          label="Cluster intensity file on ${on_string}">
+          <filter> 
+            ((
+            cluster['cluster_selector'] == "TRUE" and
+            cluster['intensity'] == True
+            ))
+          </filter>
+    </data>
+
+  </outputs>
+
+  <!-- =============================================================== -->
+  <!-- 'WriteXLS' gives different size although the contents are the same -->
+  <!-- different result in clustering because of randomness-->
+  <tests>
+    <!-- full process image -->
+    <test expect_num_outputs="7">
+      <expand macro="infile_imzml"/>
+      <param name="process_selector" value="TRUE" /> 
+      <param name="rem_outliers" value="TRUE" /> 
+      <param name="summary" value="TRUE" /> 
+      <param name="rdata" value="TRUE" /> 
+      <param name="pca_selector" value="TRUE" /> 
+      <param name="loading" value="TRUE" /> 
+      <param name="slice_selector" value="TRUE" /> 
+      <param name="cluster_selector" value="TRUE" /> 
+      <param name="intensity" value="TRUE" /> 
+      <output name="image_out" file="res/image.tsv" />
+      <output name="rdata_out" file="res/r_running.rdata" compare="sim_size" />
+      <output name="pca_out" file="res/pca.pdf" compare="sim_size"/>
+      <!-- <output name="loading_out" file="res/loading.xlsx" compare="sim_size"/> -->
+      <output name="slice_out" file="res/slice.pdf" compare="sim_size"/>
+      <output name="clus_out" file="res/clus.pdf" compare="sim_size"/>
+      <output name="intensity_out" file="res/intensity.tsv" />
+     </test>
+    <test expect_num_outputs="5">
+      <expand macro="infile_imzml"/>
+      <param name="process_selector" value="TRUE" /> 
+      <param name="rem_outliers" value="TRUE" /> 
+      <param name="summary" value="TRUE" /> 
+      <param name="rdata" value="TRUE" /> 
+      <param name="pca_selector" value="TRUE" /> 
+      <param name="loading" value="TRUE" /> 
+      <param name="slice_selector" value="TRUE" /> 
+      <param name="cluster_selector" value="FALSE" /> 
+      <output name="image_out" file="res/image.tsv" />
+      <output name="rdata_out" file="res/r_running.rdata" compare="sim_size" />
+      <output name="pca_out" file="res/pca.pdf"  compare="sim_size"/>
+      <!-- <output name="loading_out" file="res/loading_1.xlsx"  compare="sim_size"/> -->
+      <output name="slice_out" file="res/slice.pdf"  compare="sim_size"/>
+    </test>
+    <!-- pca and clustering on processed image -->
+    <test expect_num_outputs="5">
+      <expand macro="infile_imzml"/>
+      <param name="process_selector" value="FALSE" /> 
+      <param name="image_file" value="image_norm.tsv" />
+      <param name="pca_selector" value="TRUE" /> 
+      <param name="loading" value="TRUE" /> 
+      <param name="slice_selector" value="TRUE" /> 
+      <param name="cluster_selector" value="TRUE" /> 
+      <param name="intensity" value="TRUE" /> 
+      <!-- <output name="pca_out" file="res/pca_1.pdf"  compare="sim_size"/> -->
+      <!-- <output name="loading_out" file="res/loading_1.xlsx"  compare="sim_size"/> -->
+      <output name="slice_out" file="res/slice_1.pdf"  compare="sim_size"/>
+      <output name="clus_out" file="res/clus_1.pdf"  compare="sim_size"/>
+      <output name="intensity_out" file="res/intensity_1.tsv" />
+    </test>
+  </tests>
+
+  <!-- =============================================================== -->
+  <help>
+massPix
+=======
+
+Description
+-----------
+
+massPix_ processes high resolution mass spectrometry imaging data, performs
+multivariate statistics (PCA, clustering) and lipid identification.
+
+The overall data processing workflow consists of initial data
+pre-processing, filtering, image subsetting, deisotoping, annotation,
+normalisation, scaling, image "slicing" and multivariate statistics.
+
+Data in imzML format is parsed to R. Ions with intensities greater than a
+threshold, from each spectra, are extracted and grouped to user-adjustable
+mass bins. Spectral features are defined by the median m/z value in each
+bin, and only features detected above a threshold proportion of spectra are
+retained. Average intensities for all features from a random subset of
+pixels are computed and used to perform deisotoping. The deisotoping
+algorithm identifies the molecular ion (M) and removes isotopes at m/z (M+1)
+and (M+2) which are within a calculated proportion of the intensity of M.
+
+Putative lipid annotation by accurate mass is achieved by searching
+deisotoped ions against a generated library of lipid m/z ratios computed for
+all combinations of common fatty acids, lipid head-groups and anticipated
+adducts in each ionisation mode (functions: ``makelibrary`` and
+``annotate``).  The criteria for a match can be adjusted according to
+different MS performance capabilities. Lipid classes searched in positive
+ion mode are diacylglycerides (DAG), triacylglycerides (TAG),
+phosphatidylcholines (PC), phosphatidylethanolamines (PE),
+phosphatidylserines (PS), LysoPC, cholesteryl esters (CE), sphingomyelins
+(SM) and ceramides (Cer). In negative ion mode, lipid classes searched are
+PC, phosphatidic acid (PA), PE, PS, phosphatidylglycerols (PG),
+phosphatidylinositols (PI), Cer and free fatty acids (FFA). Whilst this list
+is not exhaustive, it does cover the most common lipid classes. Possible
+adducts considered are [M+K]+, [M+H]+, [M+Na]+, [M+NH4]+ in positive ion
+mode and [M–H]-, [M+Cl]-, [M+OAc]- in negative ion mode. It is important to
+point out that a database hit based on accurate mass should only be
+considered the first step in metabolite identification, and confirmation
+carried out using MS/MS is required, where this appropriate.
+
+massPix_ has the further capability to perform difference matching on
+deisotoped features to search for mass differences associated with
+measurement-introduced alternation (e.g. loss of headgroup, loss of water)
+or biological modifications (e.g. oxidation). 
+
+The final image is constructed, based on all pixels. Ion intensities are 
+then normalised either to the median or total ion count, or to the 
+average intensity of a set of standard ions. 
+Single ion images can be produced, or 
+normalised intensities used to create multivariate statistical images 
+based on k-means clustering or PCA following 
+centering and Pareto scaling. 
+The analysis can be readily customised by replacing default parameters 
+for filtering, normalisation and scaling, library composition, lipid 
+assignment and image reporting.
+
+Inputs
+------
+
+**\1. Choose an imzml composite file**
+
+imzml composite file actually includes two files, ``.imzml`` and ``.ibd``.
+The former file contains imaging meta data while the later is the imaging
+binary mass spectral data. The two files must be uploaded as an ``imzml
+composite`` data type via ``Get Data``. 
+
+**\2. Choose processed data**
+
+If you have processed MSI data and saved the results as a tubular data
+before, you can upload it for further analysis such as PCA and clustering
+analysis.
+
+Beware that you still need to load the imzml composite file even you do not
+intend to process again.
+
+Parameters
+----------
+
+The parameter setting is for processing image data and plotting. Each
+section gives a brief description how to choose these parameters. 
+
+Outputs
+-------
+
+**\1. Processed image data**
+
+The processed image is saved in a tubular format: 
+
+========= =================================  =======  =====================================  ================  ================
+peak      annotated                          isotope  modification                           1                 2
+========= =================================  =======  =====================================  ================  ================
+573.4837  [DG-H20(32:0)+Na][DG-H20(34:3)+H]  [6][M]   Fragment[22] insource(phosphocholine)  568252.749061865  715704.166084769
+573.4896  [DG-H20(32:0)+Na][DG-H20(34:3)+H]           Fragment[23] insource(phosphocholine)  445494.724990511  502917.999955269
+573.4933  [DG-H20(34:3)+H]                                                                   96898.8800809354  259849.138593262
+577.5119                                     [7][M]   Fragment[28] insource(phosphocholine)  928718.952331844  365589.233479685
+577.5175  [DG-H20(34:1)+H]                   [8][M]   Fragment[29] insource(phosphocholine)  1724568.99083261  1519223.65269763
+577.5236  [DG-H20(34:1)+H]                   [9][M]   Fragment[30] insource(phosphocholine)  1069278.60455705  934887.648006579
+577.5277                                     [10][M]                                         147309.77849969   144416.617387283
+========= =================================  =======  =====================================  ================  ================
+
+      |
+
+**\2. R running results** (OPTIONAL)
+
+All running results are saved as an R file ``rdata`` for advanced user to
+further analysis.
+
+**\3. PCA plots** (OPTIONAL) 
+
+PCA as well as its loading are plotted. Also the loading values are saved as
+an Excel file. (OPTIONAL)
+
+**\4. Slice plots** (OPTIONAL)
+
+**\5. Cluster plots** (OPTIONAL)
+
+Besides the cluster plots, the cluster intensity values can be saved as a
+tabular format. (OPTIONAL)
+
+  </help>
+  
+  <citations>
+    <citation type="doi">10.1007/s11306-017-1252-5</citation>
+  </citations>
+
+</tool>
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/cut_masspix.ibd
Binary file masspix/test-data/cut_masspix.ibd has changed
diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/cut_masspix.imzML
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/test-data/cut_masspix.imzML	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,12418 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<fileContent>
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diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/image_norm.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/test-data/image_norm.tsv	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,393 @@
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+"516.2826"	""	""	" Fragment[3] 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+"516.289"	""	""	" Fragment[4] 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+"524.3694"	"[LysoPC(18:0)+H]"	""	" Precursor[1]"	190389.771880662	0	165070.54921005	163227.748857684	193382.470872672	292682.248385847	210768.683785515	142093.035059815	0	107710.152578325	0	131106.009409241	193583.412139387	0	108263.02819861	172327.394932118	159147.112119767	135148.171324635	285151.424139552	219740.754196879	211263.031791144	267254.04134798	358107.965628901	355093.026992901	188293.657840612	339225.511314427	475534.47757023	363561.648791272	242653.859300554	141052.744703657	221872.585814518	153208.709212759	0	0	160482.801729425	130179.171750962	164611.605088981	121738.170909941	0	170933.634966971	245214.04868643	0	348852.516078041	337498.379388075	215970.414810963	232098.077491738	471606.361986649	247075.322059586	246792.148194878	215118.167182195	134539.682344256	168268.355884823	188691.270237583	0	0	126844.921316134	131347.752818451	172628.763408859	126534.942686791	0	135306.221009191	265126.584238044	0	171242.492242391	173178.059225759	183385.875947196	224496.968748077	313368.347315754	357912.708627512	201140.426475191	258910.902503676	276712.069966634	134366.469921135	170484.078826326	0	0	0	0	153218.905597741	146170.128737313	120241.054936831	181104.757909281	0	0	123200.384041865	0	0	148851.777138217	159707.313836083	254002.00465646	248644.236603097	294283.690066316	283930.417496809	156393.21111731	162680.697839942	250716.612364529	180256.080071593	168905.229525523	190220.825695799	115886.212565987	176875.23471574	0	167996.246878667	0	112907.784298918	0	0	146114.373761287	111359.468210257	0	120201.42866574	161722.709607572	251629.551829288	158947.917317749	0	275645.382136752	282681.672183441	327281.848204581	302364.182904494	197284.957709403	398331.171179416	224472.791991462	154797.839985419	0	128857.388768187	0	220346.497978164	232589.087451581	119578.194192735	0	0	0	128936.053826604	0	176022.763511079	124962.584821729	179663.421515761	246054.798766687	121727.636552358	300667.50445892	302776.373324514	174069.699088913	0	0	149445.326502223	0	0	321945.915819031	105915.555543985	123921.823223945	99877.2173846792	106604.495843687	0	150272.521312029	136757.233360385	158771.31192753	132134.798421298	106563.677823218	116792.401903783	320670.75779563	344003.278821844	213338.544008993	505797.515896594	309121.514755215	129850.931088379	0	142696.642136596	109820.844459983	251161.592351954	149271.993455187	147140.615080682	182199.721687289	316075.310954387	223874.768919716	212032.216942708	210294.321328867	0	0	110752.650905173	0	186879.99771839	132140.381402739	0	228284.938984577	162812.07105725	0	171880.965398271	0	174732.518900676	137780.385668148	236785.442179919	266856.901463082	143463.362909207	321956.109668013	112845.486319546	114676.375101013	0	0	127532.306375597	159606.077963257	128870.703648771	0	0	124967.137777699	166887.038754889	168003.997225275	186448.361801258	100234.790706985	0	0	300632.062155555	330354.224341738	269986.920455852	259456.85136643	0	98983.9913142341	220868.021532735	148306.179126873	111335.962398519	112349.505501262	181243.84183637	103943.424735513	145275.55565431	0	148575.265220965	239157.015794396	174938.943622188	123491.558551063	148865.769039114	0	0	122902.822629046	199966.907875778	382840.877470087	329545.036007703	316112.520035992	151032.093522478	173097.552842577	0	145458.502071672	126306.459741954	143237.177269267	97081.9210837442	140494.473821671	150854.382472555	118797.161057908	0	130917.065600813	111031.22439909	0	200033.425819394	242885.471809608	0	227972.121194794	363370.43891401	373797.758521414	248699.059887106	216772.809734084	103306.955936313	0	120679.305326901	122751.150926285	202486.58825559	202115.149740932	126088.20193302	130460.099016733	178072.571111163	122415.137866824	170197.193836568	212823.294406026	137647.732410893	259829.902524726	479456.954338544	124736.359982958	107698.770084995	243397.782011424	328257.270730572	149082.845699967	103383.474755801	120163.920338202	0	0	418840.779518659	281234.828976201	100921.381962036	147590.331989608	151230.364065721	311222.258475698	279913.81211087	269874.430305042	0	139092.394730235	309026.654631447	346831.156322869	119726.699757396	230659.680651458	234301.191108676	247757.170647919	245212.362648088	115551.491337192	0	99295.7819407578	99733.0286487098	178540.733518605	166722.125364669	367431.789076992	142797.685324213	228139.206697446	153693.837488611	189981.777856554	281567.170792472	166640.00831684	219630.133435185	277852.565915386	318285.029052285	120554.538392363	195101.606594928	210329.606924261	242591.210498064	0	160265.468772992	0	141589.232899962	178836.919840867	230831.828433485	256303.517241788	281893.327567962	299276.586640701	0	162003.390787895	100397.177518873	0	191806.316264816	195971.541261985	160310.793173883	125154.786548626	0	296042.848384496	227750.119448786	149757.306509036	166355.597371733	0	0	117232.710588104	264421.078948282	175541.674179911	277660.911572308	116142.685666281	144037.149314575	164921.031024418	0	0	0	114045.714996423	0	159102.540225023	123578.694585881	222237.214952776	226390.726204424	235300.271101098	204218.933043404	202065.972115517	199405.117632694	132353.486487271	108624.104883716	378425.915713804	199494.75705939	205479.973854594	158400.278175123	159280.884115625	0	114972.866617956	0	0	108554.147434111	0	105585.406198942	261077.978080306	176804.841623093	171761.389298348	0	142538.488769763	139129.386724624	128617.305884114	0	0	0	122028.341234441	133155.630386447	114337.8446763	129722.091919262	171606.987557695	182179.583724085	0	93558.9910903423	202771.91593649	228226.491239366	208249.305235968	125294.435025561	0	177568.874309099	146797.364242205	108091.94542306	0	118861.863839121	104471.741209166	0	0	184588.646011077	0	159810.788653878	101670.60402675	133638.768532101	182888.440131409	244820.181720494	146780.361258818	181695.817137257	201976.38078314	318804.180649374	415346.150641549	0	0	0	0	171833.002786178	110688.701357855	148292.441692945	143839.034840048	0	0	189697.292325637	135744.789577001	161400.720864088	119735.804727559	0	0	192644.739746687	238408.73318856	356752.724982281	329374.623048722	346507.980793771
+"524.3762"	"[LysoPC(18:0)+H]"	""	" Precursor[2]"	143619.835424481	0	91311.1433202989	113035.999483824	140451.963838612	180204.83897282	143926.817930749	134415.204100765	0	102665.320441901	0	127983.896871894	140395.683073959	108567.139499361	110406.634844954	140934.249047873	108794.944199294	129069.63477607	205931.112640633	170703.238308764	146979.696254735	203061.812819522	126864.480658823	126058.110389429	162140.149337232	243019.889288475	179943.035499815	112570.357850258	115651.95654156	128148.153912879	151101.650984547	104562.255263237	0	0	136980.641918693	131765.739756534	163330.406695028	128529.043609046	0	103475.76861245	165143.003573809	0	129491.622567662	154855.713567862	132697.484846953	172721.104538137	170979.942580755	109648.981191857	179246.192257709	124904.555309632	113069.859139001	122266.080463794	130682.424110748	0	0	109386.287985846	127990.880057092	106870.109892741	116240.756465925	0	125424.526701841	137463.32028867	0	140924.801672378	153153.177844021	138286.889456206	161595.027216495	133619.555921202	134464.11525769	149011.453272447	193605.179057148	182593.429560406	119313.91493494	111616.268902721	0	0	0	0	153788.107881285	136065.798881939	131748.479266957	120920.525744034	0	0	112244.405690872	0	0	123062.296924119	123762.160666183	101539.694760628	115476.047729498	195804.937357541	124031.466388211	133472.593853227	120403.562616136	101354.553531817	121626.689674875	147750.13481	155898.73246448	112342.183624084	125098.550140149	0	110195.115607904	0	108709.787335858	0	0	140373.853757402	111272.315013868	0	110520.65721632	149732.534631173	185209.951824183	116130.059491493	0	172154.272006503	195870.824233977	147333.375163344	179629.015113563	105552.76950876	160870.968179938	151253.145185502	125588.240626388	0	116711.618881896	0	135029.947721389	163597.101181921	0	0	0	0	126693.998329873	0	116821.758532501	100441.396157074	129325.63610389	96545.6758259464	109221.443209581	98359.6199104535	149170.564819636	114932.245764159	0	0	117073.721706254	0	0	129147.9115359	101838.862895372	122344.318457609	96574.0341269704	98384.4225405427	0	123361.360069966	100428.761475175	99780.3348836441	122263.661123081	117964.977788324	112626.561245009	139973.721692151	168937.16557562	151863.524979616	208799.739072066	182609.29625416	119656.094937527	0	124295.497788322	104041.938013731	108208.736276489	113509.187963935	120765.908917803	142903.91150758	159689.341881689	171689.470289403	140552.094387801	158125.123358235	0	0	0	0	114530.358351781	121678.64524516	0	104666.127637706	119589.272312874	0	117661.092421851	0	160861.672403881	126275.148459705	172510.926877351	175908.444054264	143609.643040815	112804.355660149	108956.338897917	122509.884200843	0	0	121619.592879761	129796.157263671	130824.536252717	0	0	109382.08344831	131071.982786746	137358.395863464	131196.129853362	0	0	0	124128.293960201	136594.557971759	125642.894920411	139467.938470575	0	0	163654.176772912	105788.900158524	105430.105425192	116978.662888495	131598.778076593	0	108213.656553449	0	138265.857678689	157483.908865287	105365.988483793	100127.903822763	140923.123224922	0	0	122250.647920678	162879.981440837	118178.024161797	111129.013698451	132499.876828141	147322.801336635	120576.9736563	0	125735.387865592	111347.038064252	125113.431837326	0	116206.2023893	141146.06854616	129179.085145521	0	124984.258748393	109674.677031721	0	140025.601496201	179644.017944872	0	106214.694317707	139135.284978146	140211.817808383	121203.922887033	105854.926487692	98389.2528759259	89918.4101548967	123107.844280102	121700.360638874	154810.015949717	134149.705548776	121497.944642059	93788.0441337745	115651.503032116	130534.217978668	118518.984038259	170006.651201705	137157.348180227	111072.999937732	197991.659483381	106660.662397959	108783.363003289	114055.564027142	178008.885532174	114678.019783427	0	111410.223830778	0	0	178420.662307204	121626.195807864	0	139375.90042371	86727.2955342103	101613.823165356	203910.12750982	180595.993910314	0	131383.918501096	114209.117867439	156211.507421668	113268.265382191	181082.061775346	162514.888503963	188380.955995748	178813.851185976	102819.240586438	0	0	107411.223076336	95070.0848854379	131599.721425929	235384.288886397	121061.128208623	115221.648550925	111157.385411665	153858.626119398	191441.510647201	130587.948556837	138371.744831966	182862.836321914	116338.938329231	123813.526481361	102454.90671693	106554.502820209	176319.481568982	0	154938.686469003	0	128268.533946152	133397.586767553	160867.162318863	136321.200317687	194927.168899553	205915.437477003	0	146161.753742569	100855.445836286	0	141829.776657686	152755.551317609	145950.898340505	124373.654721255	0	141367.702575937	98755.3076376345	156268.46394837	110796.795414385	0	0	122002.133776339	112211.050860922	140554.30920492	128813.852456554	112859.693902944	131687.953619304	106766.818947765	111621.973673178	0	0	94192.3799305864	0	132552.76535724	123487.285006239	162575.636140731	179503.064805322	171052.819162286	161917.058364274	160836.144388748	151743.994879478	92436.3685675293	117015.722917561	184029.021528754	156546.433316134	92690.9705409313	112000.710488097	124941.96659255	128251.858207476	100840.86146974	0	0	107729.058573009	0	94645.6592781091	150859.67931009	111808.995785519	102851.860888255	0	106448.420309501	125706.119599281	127293.629129456	0	0	0	123916.393172909	135808.789787248	108288.255659975	132474.880356151	128388.46236987	129183.853182042	101089.19059738	98573.6545785931	154148.788434173	157866.696648774	132276.777506295	129413.061253643	0	112724.312699738	144499.958062478	119378.248654231	0	110836.865928987	109921.108102036	0	0	120342.507529678	0	133337.439108155	104620.756988506	135947.875427125	162805.624986231	183746.768191354	142624.413975441	122084.304415999	146064.192363611	142127.06726635	152759.92594054	0	0	0	0	164097.441571556	96274.5156010781	108133.081207139	117377.570991123	0	103333.42780095	103076.765800474	104087.513596153	126341.011261372	133393.018339342	0	92604.1189549154	119386.493201817	92796.2980448672	166490.911180721	162723.981803439	159644.444724727
+"534.2912"	"[LysoPC(16:0)+K]"	""	" Precursor[3]"	0	170911.274541382	176975.995690778	0	248340.612948748	389081.760719924	279893.74004405	181335.275344868	118906.185643466	243675.245785079	0	0	166015.433320572	151093.078136788	232588.353998533	244077.352152811	162285.426163523	454727.739407453	188371.395410017	239664.591477363	0	245737.407351915	413722.599394283	296661.946146533	402965.938977432	403541.59062677	446903.630072345	350194.743805634	220352.618651401	0	161022.262736262	0	0	145170.962543261	0	0	248393.678850322	141711.612908008	234654.609283216	163769.755246523	173287.874839655	199229.133725319	473499.212922445	387160.090878203	232660.093676077	322010.887495368	435025.025103905	322627.937266103	253971.931174008	269065.716307208	209391.899440047	128290.708656383	186833.783320142	141384.529004643	153633.282285954	109528.984458066	173973.998243952	116780.167147847	134690.856716013	165451.495053794	144979.692658667	175517.599325158	265264.6301064	172009.178840204	157076.655722282	165067.541809803	342280.327948079	329738.83397791	230271.167053666	268444.463949783	324731.050702449	384782.804085279	141887.838500344	158589.288770458	139622.738038843	112676.024182194	193106.848617803	0	137386.126203918	147587.525603322	0	133636.275944184	142747.880510539	177257.004720713	144357.933041192	201680.883959704	0	0	123726.028358084	246614.31503577	342112.739228232	609960.8908049	354642.390756112	164151.408139913	121765.320452898	188680.659652668	221447.172391462	220189.27593385	134814.305405654	152210.72024754	251771.771404201	171772.874841264	110165.915123002	152618.228402175	200549.005606562	110498.024782794	126439.582739854	0	120378.63119131	160252.14024737	164607.726925284	167079.949221238	247944.629476319	193046.36689682	240708.358236332	311056.171208276	458458.662877506	294198.263799482	291808.463459615	193272.733065053	312367.468809205	330131.719727687	206012.208612243	166666.370104757	192839.776939368	225433.892165707	269875.971977683	0	0	167582.275632294	0	0	110165.355803415	0	107353.181394293	127891.4431563	194146.363564824	215949.198522813	219415.801455449	327236.764110496	234683.680560842	219765.782494973	257205.925751822	177653.536675632	121568.860383919	149795.673388553	172046.993382288	246903.485791402	236034.978092596	130045.032090749	129354.472416261	173718.348542313	0	146236.535268943	139863.638342425	0	91611.1424509238	134767.423943865	120901.353331566	226117.738365358	433264.338156351	227120.610151126	497343.289872653	326188.624408615	292930.752417761	125023.831962017	133834.304704117	123254.196880167	404847.023850652	338230.590388869	207445.367840596	237265.215617088	349433.570502184	162793.946912648	0	135019.588385823	0	0	110575.400761312	0	0	247366.236615292	182909.773800377	278995.183757159	388425.644607492	164089.253666017	169694.219275978	173728.740565932	163393.627842269	171103.548778517	345643.082295349	199689.818521011	344625.223496949	221388.661006764	0	149676.605820591	107931.627940213	150557.898111979	154863.983945395	145208.484734104	0	176107.636026443	183083.838497953	0	129485.366549743	211666.04558099	142027.706981984	159236.86670335	99443.1269632264	138585.159221981	234337.951250458	495267.167230163	303237.465305539	165679.311143762	189827.605150656	148786.168389864	0	119779.405781903	90388.2219870038	148637.331599645	105969.042953168	203727.121792512	118457.596527462	145033.891038756	134338.882684241	174209.585024137	171100.460728224	169452.482822532	146900.089572419	107866.33263578	134997.218089931	236671.176460749	268591.3436467	320872.241352475	454842.00220722	114895.499071665	155390.045110264	189730.076050939	185247.060708779	181571.169074584	170879.539651322	120635.843581613	181491.115069781	159399.931454512	144220.955201703	161247.609337584	150718.986214342	0	200754.202870449	150215.116128397	143182.707373611	249741.581358684	102592.563467326	187079.975692219	431622.026899027	203579.61332021	207119.891822663	0	128266.8733411	159740.665702789	0	233447.817662792	107625.003148493	170601.665276816	111275.862329501	121268.971319734	123955.185361399	219826.72537573	114687.272406925	119619.502693011	0	202363.334011693	431981.06487409	164519.728126041	126415.883325547	0	388294.418322026	210264.052889996	0	140664.62640371	142398.615666824	212160.159681088	410491.510142187	303851.855496927	252930.915121301	252581.691087726	245759.945334002	230308.583538397	197111.100048048	116879.134714184	133102.295955288	248281.055909939	274181.209139701	395422.448123776	119618.126287635	147954.432784836	301101.178762473	356364.902648243	261631.494809669	122974.915403979	165881.149373761	149609.930749108	101670.292950161	368000.346544803	393925.554224457	449742.469153493	321178.803502259	449065.076714934	142230.024644655	118616.135371754	98211.7995820233	244538.098538364	362567.701895354	160531.990885698	189217.043169176	216256.883141528	230950.564363464	228862.524474919	176774.877802028	0	0	183165.891500739	117071.447116758	160311.476228654	249170.927909205	308166.438147655	266468.200802692	360678.841706613	0	103245.11314673	1354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+"534.2981"	"[LysoPC(16:0)+K]"	""	" 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+"661.4642"	"[DG-H20(38:6)+K]"	""	" Fragment[72] insource(phosphocholine)"	130379.911159957	0	0	0	0	106393.328438965	0	116582.974835448	0	0	0	0	115119.340246832	0	0	0	0	0	112287.134154785	0	0	0	0	0	0	0	0	0	0	126491.584141377	113708.841819376	99660.1538880291	0	127316.76101971	156599.021274954	0	0	0	118318.825446186	0	0	104239.195023997	0	0	0	0	0	0	0	0	110766.139091694	147437.027280451	0	0	0	0	0	0	161154.182988665	134398.548185875	0	0	0	0	106841.676287504	100516.198993971	0	0	0	0	0	0	0	0	0	0	0	138578.976182814	118136.177240688	0	0	118362.422613418	0	197728.375863326	114697.091412239	119593.475958929	97643.2198295871	0	131640.141359504	103073.436856752	0	100550.935150832	0	0	0	117801.461768875	0	0	111516.413572088	116262.370678314	150115.686536212	108548.854960744	126416.442121157	120285.191856429	118590.554294364	123047.229018119	0	0	114681.345811082	0	0	132319.688808265	118677.320781171	108488.324632786	0	119825.970287373	0	0	0	0	0	0	0	135765.310959118	108232.193392274	0	107505.78589388	129333.642078272	0	144894.972275382	139375.681055857	0	0	123294.538866748	128652.605808523	0	0	0	0	0	0	115193.093802469	85592.7959791184	111040.592147438	104814.622647567	124253.68726323	106586.172733625	0	137180.568149916	106735.993182367	101265.888019159	131132.282645754	0	109820.114916854	132337.423921453	156623.740109448	128161.262562163	0	111065.264759219	0	0	0	0	0	0	112541.427636898	111786.665066898	0	0	102491.313592382	0	0	0	0	133577.052925058	112044.069247131	0	126036.83954286	114557.101494781	122302.77312578	0	0	0	0	0	121503.787800274	124927.971686165	104035.680735493	0	0	0	0	0	0	124791.827062839	0	177176.729137714	0	117657.870426778	116705.830349889	0	111976.400630687	0	0	0	0	160625.942988666	128532.395843284	110187.968951878	171916.121260872	0	0	0	0	83241.9647365576	146893.292290535	129345.543565106	116395.119165543	85309.8121227551	0	0	141049.603798192	100304.067967178	129262.433274976	0	0	109460.63517176	140854.644427038	0	155969.354250099	0	95010.2340054499	0	0	0	0	0	117341.248412088	0	118693.573443088	119263.101897887	164991.765803343	120541.764666513	129914.488145653	0	108391.772933034	0	160005.312698846	0	129412.01459951	0	0	129420.682735551	90550.3966644513	0	0	0	129647.846939936	101570.667355939	0	112861.066129644	0	0	116264.743899831	103227.517093284	100619.562369364	121917.549950912	123362.765671183	132620.038544556	137842.108253687	0	110788.620641423	0	111367.378755266	0	0	0	0	121114.202487649	107427.046825365	154680.280208414	147536.718817572	0	0	0	0	0	0	0	0	0	105072.799003908	0	0	0	0	0	0	0	114927.098042127	150854.168275381	101183.649710097	117029.532060809	0	0	0	0	99166.6427983099	122875.320539376	0	98123.0602081333	0	0	0	0	0	0	0	0	0	0	128937.0849856	141338.220706802	0	87635.9312920652	0	0	0	0	146384.408765036	155343.089489524	0	0	147247.540612852	0	97180.5921674982	0	0	0	0	0	0	134258.892424453	130625.202816478	0	0	0	106387.166191113	0	111349.141285741	114068.862288403	128476.68775604	118239.139598674	106675.184597305	125234.568999546	0	100905.264910523	0	105470.216537499	0	0	0	168212.432880833	123672.336703472	132425.930062417	105161.940616828	0	0	110135.085048288	94777.4947839292	0	138403.24951705	136280.53354504	105584.090379893	107378.618075282	101366.5685585	129299.28398069	0	0	113076.505084328	90767.8020208447	106311.060325328	0	132156.800285705	100017.895035979	145940.378408332	105324.220597333	117104.446577185	0	113804.276513802	148259.624734612	124845.340980379	111938.676767025	102253.656396365	121183.63554514	0	0	122700.332818127	134718.584981068	138699.875216733	170421.836432448	0	130153.85031311	126113.885194666	114559.68170244	148755.848931511	123002.994934754	155759.191375698	106201.023360075	126384.446859673	120627.975391117	134701.492560042	126521.941109799	0	133302.874735274	128343.668241403	102701.854304524	93861.1488251762	0	0	0	0	137810.486719976	134830.656759709	0	91138.6153354915	104058.241811326	117191.262830084	121222.034418695	0	0	0	125226.618429982	0	163828.082708731	116717.795126273	0	0	0	0	0
+"669.3561"	""	""	" Fragment[6] insource(choline)"	160429.187972848	121174.02041569	0	0	155189.514175653	200801.598715871	113552.778566898	0	115119.678755016	116136.053186131	0	0	141213.780667839	0	0	108438.247481067	0	161928.762481337	0	0	0	124384.574585786	189783.576945305	125828.694844921	98978.8606175521	117473.826067582	126636.624807966	108736.636668243	133039.813573066	0	0	0	117230.1578452	108286.757676281	0	0	0	0	0	111891.713028014	138149.239112532	0	0	127699.660241116	0	177259.820580767	0	92869.5970456227	104257.745736365	131087.360829079	0	128408.430577851	0	0	0	155119.881248031	118099.543697782	119128.977343768	122436.122606979	114502.250138038	0	0	0	0	138355.179048712	0	0	114462.879121308	0	122056.698304044	104601.484130167	0	0	126504.149175258	0	0	108604.334895531	116994.90574613	116952.698397309	0	138606.567159728	0	148372.987910716	105983.598212537	0	115445.80284219	0	0	0	0	0	162403.862106926	107854.888964038	0	109549.684892582	0	0	0	153149.972518696	0	117384.368062914	150619.280074293	0	0	0	0	104619.660687577	0	0	0	104960.954951239	0	114753.120990383	106450.444798788	0	0	125623.68287473	113415.596272388	104964.383831666	182710.788671953	116579.382858802	89617.5950907156	0	106939.287738999	117553.287946245	0	107638.229119991	0	0	0	0	0	108528.840068042	0	106279.161502527	158651.42914152	103755.687380623	0	128763.680845333	149775.693764152	136921.770726739	0	149454.097816556	0	0	0	107166.8165961	0	112083.135472776	0	101471.044023611	0	0	0	0	0	0	100252.930669613	93221.5001361259	0	0	217603.785029364	120303.357480463	0	0	118072.856931393	0	103897.246642109	107543.088453159	131289.484541624	0	125271.32700659	123528.261644143	0	0	114387.865122236	124398.166692266	0	0	111575.844087185	0	0	109144.592521652	90340.1356635475	0	107192.79489299	0	121307.005060434	127828.429107949	0	109886.411534183	169611.443784552	123784.714837436	103086.417740541	0	0	98446.8413500899	120100.118049756	0	0	0	0	110836.280116754	0	0	109290.858034296	0	102553.346009364	0	94177.5943840521	0	190668.617108118	150727.099108276	178758.844869712	178263.660691232	0	0	106807.168525858	135231.57015542	0	105081.932897472	114289.835978348	0	0	0	0	0	117403.934701209	0	0	134260.648220866	94924.4588853899	184729.317857056	134373.6782867	107334.451283659	0	109255.160505458	0	0	144429.354585536	118732.976047582	0	103492.379955398	111121.112549768	0	126921.886747537	124579.5093102	0	0	132979.931200929	0	117802.610942848	154861.585013591	91184.9091602967	139007.245657499	123062.393591607	0	106483.316746137	101766.791369223	0	100701.03625509	103741.553757787	123071.993670635	0	0	0	99750.6331451653	126134.783034776	0	114591.544267951	120663.369537476	102582.795482516	115442.532621017	111320.264380805	153661.131334879	156754.385115562	134699.646554674	0	108047.33918688	86817.852585737	0	164995.274356386	188624.090846678	90587.5034018231	0	0	110138.84034958	151397.998389001	122795.906643743	0	0	142128.431302448	0	141156.554378553	122944.491645361	158295.942586466	134637.280543053	114317.510899894	0	0	94842.0182248549	105876.952391761	0	169147.603742024	109293.300146022	151847.65906746	108546.240832497	106698.255755678	99951.4081351704	107509.053926871	137540.745973755	89616.8519577097	153581.142232934	125005.606963794	236504.914697723	109593.630556012	0	133267.445940136	0	109075.054990497	0	0	0	98608.8372450812	183878.05647521	182083.863293308	0	122322.426484309	126531.864654872	0	0	0	118184.866353767	165326.286740426	160895.566441196	0	0	134367.619613934	106741.282768376	148036.657397615	116719.25389902	0	135264.639501922	122297.781857715	0	98130.8856373618	108250.685037919	0	109628.791372108	0	122110.441699725	0	108231.664371847	120760.428710824	120094.479962625	129490.218239702	100116.707250604	116804.95866885	213745.018077121	0	152930.671423554	120342.726304289	123071.335785741	99775.9850118835	0	0	113544.010751493	119237.853140671	135838.710994035	122942.650910936	0	119742.720860715	0	104845.795187765	0	159277.651074584	0	140269.917117666	103126.109794733	158316.401670502	110893.599369722	131098.834253064	114834.061631853	0	0	115888.209406265	0	0	104055.432296358	117229.986501106	134930.905594161	121089.272221589	117103.961527669	105788.989753541	0	95882.4949543635	0	115970.796458477	0	0	118140.448150391	131524.633745867	0	110772.999243065	110184.687157674	124347.309917728	116042.584604854	0	0	180624.893705809	197186.894437326	141925.59029522	144212.938813341	123167.069101779	0	0	0	132233.983231203	94624.7678216055	154621.03996982	0	0	0	158244.597661608	0	164593.000961429	108754.010982243	146069.445228706	130455.508170845	99731.2527151703	0	116484.529572312	178695.865057582	114926.389863074	0	0	115526.255166348	188975.29983479	181414.518280016	115700.944660292	140869.659100721
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+"682.4471"	"[PE(32:5)+H][PE(30:2)+Na]"	""	" Fragment[8] insource(choline)"	0	0	454563.442882971	132007.638008027	322903.695593163	506289.743645618	648468.392961618	136903.809028618	0	125727.846568374	0	0	0	213261.477079972	144638.543422093	406766.97126306	625265.731646493	610075.111366795	378624.954464469	0	0	490307.567358798	739441.659680856	504358.595683967	829379.678640804	546721.844271698	679359.440731577	523137.4112004	256926.548856991	0	0	244801.80894256	274843.578891413	0	0	137880.759525834	0	133483.358990982	0	130903.582957682	0	143326.204241402	656895.7803406	210137.291396104	566794.734588059	485826.053894329	665641.225581946	816216.813778026	539778.976950214	176051.625379387	131365.93136064	0	0	0	0	0	0	117398.956646884	137330.303251819	0	317204.877952667	143037.478273055	0	0	305046.157374326	354058.703796674	311672.143092094	704810.045638369	494228.732504056	657378.245454898	790038.155289273	633760.91561131	0	0	153703.880381184	0	0	107879.923051831	0	179848.963653398	0	0	183328.584974012	162652.134198985	290151.707889743	260306.924482475	240197.779082345	0	0	417007.801448438	565602.137509723	579024.282171666	146829.972353283	299556.565595692	416256.828469619	385825.097111387	0	128204.998921555	228071.731935828	0	0	0	275206.684351752	0	0	0	124761.336428928	0	257809.7848302	0	104697.204220221	0	104555.82701352	192008.221919003	175459.024693424	781292.450390259	760120.508151864	595976.025411246	599163.599339765	323040.220916063	607581.695669336	607318.049045208	0	0	107710.227621719	0	465088.091091749	332755.914509977	247408.354401579	241892.090562053	287800.328112253	273781.598703146	0	256860.325928321	0	260406.552118487	544123.830589176	537044.947521005	509704.604737824	522493.499650364	504064.038103663	577842.796389205	333804.328484145	118742.979527401	264630.592470294	0	115447.542387588	178918.00702267	317388.688490663	203702.888194031	175198.578374323	220935.277690772	0	285607.052712101	247036.240915521	182415.042497476	232763.583316818	0	282644.67208216	404417.709071626	685044.964348199	230693.960390741	776970.435304818	253579.522083468	0	173853.422281367	253968.753969227	298055.944118524	712629.365892102	674773.129417456	0	123171.330824913	467570.078332415	251528.701844876	0	186879.360896276	0	0	110555.405883009	110303.404605747	286878.698676619	155044.605573601	0	494604.422780184	488263.492032787	292841.330461491	0	297531.959190912	117904.44274375	215127.871508657	832809.279311274	891979.702448331	648075.54207066	535211.053532043	322761.269232883	204268.530620655	115485.595054097	0	0	152361.079467331	0	214900.500536568	283820.84601408	111898.853899889	423386.401880496	319813.559434661	0	229255.524858881	0	210693.548999679	443164.051036003	693968.217008884	707502.96591412	215634.490699236	335794.063740906	0	0	0	173971.247930444	226290.626757258	271307.725662376	229216.801845024	228524.750456754	221947.880165509	0	263146.220083753	0	0	0	0	0	533663.759132559	524772.883117649	779147.036837267	541381.978374699	313724.587251334	0	0	0	0	284946.135036739	0	0	242939.515829732	0	252522.294419241	0	201656.63352075	0	0	0	584343.17530815	235858.683677909	658739.271800303	1024029.53737258	730728.080949039	146890.588234573	182167.921385107	179072.622116953	259430.938139821	177130.229320573	192959.562191535	253948.987637465	135366.582018102	260506.672250517	215977.634582029	324971.78007081	122849.792108439	0	205026.734045863	0	283473.458759562	700924.072644233	0	499776.023291203	346156.06214814	963389.498027875	403991.23651722	249190.01620368	237580.866093096	315668.90863404	141531.045625094	499954.037652397	533354.011759265	236953.267808009	621776.788644391	507063.216872198	497061.768210098	628659.508711301	411145.742965734	292192.098584115	303952.831434898	778144.584953581	844048.795384368	115959.389379826	405021.278019751	724728.580862799	252278.69632926	772800.116510853	171738.485602076	335741.777560914	103220.200068351	245739.926491122	580094.159560383	908789.433759194	396630.21030839	832036.425857421	885926.039070162	588958.106298481	345454.525007184	0	576087.928804787	675177.276431395	455893.209014487	479139.993854405	0	481773.258050336	578740.355263456	290668.456641699	0	0	0	210031.522308053	354682.166231315	599079.30100451	753331.246045077	652940.203088167	807616.494180036	253098.011296798	182850.366744039	145952.489882664	335543.713460074	387856.041480782	544074.458595641	374939.911193515	238085.505146525	117755.35129089	615191.809318713	743266.036489274	599027.68805565	598599.866770567	0	107303.538428692	191102.947629353	556495.305080913	605890.815539269	624524.884596095	232338.495777095	227987.382998835	281954.316877549	111576.702323414	0	188429.054732906	233820.504761404	114454.707010549	0	227532.268689145	326841.562020559	593636.75840475	604694.426230416	773368.194244515	376376.771775063	220405.178937248	296730.551595212	192275.270304798	524177.247632736	348729.315856035	430108.174914267	118659.197288969	259617.478234991	0	300227.204693714	0	164484.193127965	246419.718764802	261185.492628621	0	0	266052.819605716	268478.686447241	244588.536725574	356235.937126042	0	186578.160952905	0	263382.409692667	0	224750.226120505	234646.648562492	177297.760830829	256598.787249608	0	294092.541769964	273079.406220971	238652.097861462	210756.369351499	252128.255651639	292706.439101245	214519.317279767	0	195831.166418584	0	266690.20978189	0	0	219697.746062418	155099.112263327	0	254270.030590117	196381.718602751	0	0	0	319946.985333209	0	237687.193998213	482806.650548901	587330.867387866	638085.58494814	439560.984547135	0	0	0	0	403960.46456076	462555.421456565	255071.008323038	253399.807194621	0	284870.120339844	326217.301508702	248374.591015319	113124.991473802	0	0	232206.586331926	329822.858626085	468727.092761296	638510.622389431	675534.403857731	678566.198756078
+"682.454"	""	" [5][M]"	" Fragment[9] insource(choline)"	540264.701620638	939199.067864765	1182934.55052729	649790.198564776	751780.443579808	1227908.92016898	1652244.40486995	663021.078010071	766135.842186252	623997.296606715	642060.969992463	632061.953549704	602888.168630952	547437.295615252	786943.214466994	1094810.82925822	1563904.53377173	1562360.13497435	1068981.78185483	847040.640978391	494272.238254753	1109817.08994593	1776093.35841359	1398440.43781688	1922935.80548196	1539765.71882338	1699108.35527973	1460013.99123505	655501.597366923	626618.255124956	560598.636952862	695894.054683337	687152.684271641	519765.593047458	580144.027318115	870022.492162529	860165.948307836	1216994.47876599	758911.639806541	826294.300513555	880469.555765958	856449.373921664	1693607.87649874	2072614.13034163	1499304.972749	1304186.95148196	1822740.89019808	2310802.6472329	1350117.07854522	1357195.80695585	1167887.62887725	713781.27579588	639562.676538032	758562.358002834	592497.96288645	621797.618719158	615748.06793122	872106.151055271	768965.720319606	799268.917575623	766345.7206267	856573.980869972	642762.595150554	780363.244311782	922266.946209624	930741.353451694	807533.085760858	1859122.41987618	1478741.44372041	1830429.02712851	2218202.4517796	1779014.24088529	888136.585171291	669387.880665167	576247.388913441	496520.868895704	615737.874010306	722213.517398502	537810.796361883	545866.772527154	800545.813788035	759492.935430445	809382.201248686	911429.015414933	779099.334859868	660770.646688784	670491.918953904	595355.599031372	624711.460447466	1139711.9891236	1531581.4190772	1479286.61730294	1355015.13671711	904368.734851954	1030788.42344547	968729.702839465	943178.116023708	856246.402950266	533616.904824127	895634.687370855	655941.089774119	882873.098624784	690010.315413632	903299.748703798	779598.228023451	517250.632279362	708951.625962553	714319.748779591	634466.934894434	409129.240445573	740997.842124871	736972.38586099	841814.450214138	613148.801609997	1040505.11812529	2078002.25059559	1946394.92372775	1598037.74022292	1632416.37535307	874260.440721387	1511070.48323508	1508358.04063731	565815.421973617	628030.680804892	655602.221390481	765730.57403062	1144639.55816824	805970.584704202	619503.175409667	626440.09621513	753193.087754548	697282.018407852	593456.111166505	751919.866123779	643964.11039394	605746.274704076	1266159.14970946	1438419.59746948	1234646.82154999	1471209.88462506	1396176.7548482	1553472.61812103	965373.021688163	809785.980161529	672593.462168465	551104.129348824	663841.364286519	1287915.19292553	875333.561247885	589649.989864969	484965.934838029	673693.331628674	492607.165679747	693798.34721183	611381.671505647	560384.845206473	656112.762687182	625248.882785846	830752.22253075	1152561.94025674	1834518.69907829	1662934.61354724	2143713.71665206	1543722.1383558	715300.770802472	477049.195212964	686965.58224522	793765.812441337	2064253.38136166	1949944.3465737	1081068.05505486	1097021.60942888	1242221.60412074	713312.783041729	539797.709695195	595140.023588593	703692.891571414	503948.223514269	611386.712876445	352083.869744775	791212.460326179	1373849.35032283	877997.914998559	1348824.5561972	1299717.49120439	831649.048608245	541059.964019554	763311.608954684	943529.852363277	726445.287130359	2153091.39793961	2494038.75317295	1725808.50926998	1495793.3438221	897181.204258545	639279.585919914	675805.026691356	750326.5764047	825262.828609174	711023.898756683	578007.900212106	524321.205661801	788648.993401552	649064.986271114	1097300.57069253	892173.357966591	682241.58455523	611560.030844788	622457.652529303	634287.846483945	1167759.78443382	1838561.80332188	1881396.33592939	617286.124382375	909563.691823638	512177.838328763	539369.304281491	752648.2854235	501426.362678781	632259.567144709	698979.941370524	659858.682614924	577547.992394605	613217.31181632	656460.157349104	660570.618045089	656157.292851965	730160.555750301	670399.108920761	610515.947419733	635932.982300151	1365323.87537424	1622199.81944117	2068720.20006477	1476520.79785727	928026.789862957	365898.723691343	511271.014489533	720617.831786813	604767.632291326	754965.967532455	709207.408901567	556837.406712436	741046.32992171	609306.462510332	737000.533482846	636793.125311007	640371.436805228	783196.339646085	893235.09695658	804151.14481254	1550370.52032475	677561.035700842	1763282.64798954	2574470.37327016	1911153.67095707	1007619.78700589	548337.686627838	644891.79388063	608240.434861864	556385.418708956	613971.592004739	705961.354391635	898637.973481618	687023.402322028	620041.18053694	859461.661820354	921389.683805292	708442.311306334	591320.507206373	715645.025002763	824720.147271216	2052063.38318141	525239.21790912	1324513.86094615	930459.38942622	2788403.36104573	1142140.7472227	647719.75343326	639952.481468259	738345.431163419	891931.389519752	1275507.29574469	1504296.54528921	1640826.71059451	1579435.10360332	1434851.11402298	1439466.33281952	1800112.82487599	1112815.70566064	807255.297619279	937297.690408292	2099813.36906869	2343094.09937699	800741.670152292	1152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+"682.4608"	""	""	" Fragment[10] insource(choline)"	496090.614029678	816982.397988049	1031808.85514083	499160.860966138	624410.846766479	988508.603480048	1441770.95046141	549698.748756118	681648.267308706	472307.029344965	545436.172919221	510867.282253409	470839.327381826	442681.836487213	656813.695941363	971561.357088425	1309318.63517167	1311640.47359016	974414.610314852	717220.119538195	597023.055057386	935778.803477991	1482895.43414683	1273384.11949324	1603667.52818044	1348366.35672675	1474167.7838005	1299716.01327427	574398.751989986	514103.91120517	490759.195787592	605285.777603705	572596.608625188	428916.128311286	490856.135918256	752167.305127101	724665.234399851	1039012.36074615	661550.198019483	706002.951721584	741445.841117019	692381.386058772	1481125.80934445	1802135.94932637	1311185.63198243	1199045.09622329	1666695.9170294	2152830.28840049	1182133.02607082	1193706.24293588	1045860.32144291	602519.123248867	516986.691494728	676436.139402574	488201.244883871	515129.763675722	531963.797696485	736621.903385078	634536.040167868	708325.670691576	646500.488148723	745428.469173805	564935.00435546	715148.128547494	877078.357447164	807661.443643067	709895.675782543	1655366.82890553	1394989.04848734	1680904.6417151	2072673.53876807	1582270.63240847	777712.214794854	617092.88144359	539367.819572115	448473.532843646	515774.751221317	603506.634281378	473452.696187206	473251.563266961	715421.925419081	660235.946577829	676474.702070697	790097.019003892	658450.013345595	566862.81925469	582921.01557724	506330.294007403	519847.318464694	976273.225900444	1388402.69356267	1277859.6372608	1191209.19805575	812472.296882732	839894.166480669	828441.349624023	818141.004488552	745075.442852889	446939.278937442	798666.667744751	613047.456783196	751312.117435436	587300.152671845	765453.031850787	656714.201557707	477157.898719285	613037.079828126	635967.7769336	536418.441409582	325577.214557925	625850.702786101	609903.4878603	710104.268621827	543053.140878872	884550.861477801	1818161.02300215	1703655.48721202	1386124.42564821	1462692.14503791	747971.72463401	1318456.1690717	1267693.06318434	472037.983880969	581025.423013262	534510.132619042	639559.162536603	992395.657300916	680365.87226377	508879.975714752	529794.587228262	675140.807195392	613247.113719654	529521.796745681	702964.14969669	565858.859918798	499469.358586034	1045056.73811338	1231719.61947364	987213.685781048	1324090.11345978	1234755.80952658	1413317.36180099	876088.916554347	720679.896594639	601037.729215556	459987.919088984	583821.901207311	1153479.16020714	786811.97978269	540016.036356321	425987.250517494	593801.621943919	567388.372305349	584386.520688344	519391.694580179	492115.93109715	601195.372146121	550385.398957648	736554.586443342	994425.452432525	1642754.49630837	1378405.88200884	1930415.26542143	1259060.07475602	589604.171381745	400982.122512063	602547.524148602	688931.551014573	1939685.48391233	1842652.56874004	959634.170301038	983777.063632355	1127673.53272277	645999.53508043	461515.689560643	543364.867264663	579563.194208606	438181.355287011	529316.366808782	317850.424214795	683977.853340623	1192406.80341722	775846.99636076	1187925.969051	1124784.75073413	747934.383652283	443763.46375561	635878.302373417	821263.004182118	687012.161177677	1910769.87848318	2285795.82883581	1522221.42324104	1379171.68721921	804353.751580347	608742.666480383	583530.177470962	661895.527572348	762413.715589125	646819.301262017	502565.603919999	452620.979685099	679890.801033081	544473.739736427	960681.111757017	824629.138421734	606609.492046845	541263.469686848	562109.746680717	598713.720199879	1042976.16576282	1672174.19609503	1675176.71818112	539900.562166134	821131.832312866	430571.120129372	451915.771746934	729895.284112416	448120.759901398	565258.764303911	598549.763293679	585709.107760963	477172.094645308	538266.366648374	562118.429441266	578445.656287365	581499.375835242	592949.707160622	556637.44017354	498300.21601642	517673.558891481	1190960.36930577	1519493.49381854	1854509.35682253	1293586.13991893	806138.285524415	330197.820563913	452996.696570932	599714.744159181	531481.660408902	662800.934641051	604734.676139354	498621.553512961	653735.999415931	519384.753080177	687498.810958061	532347.866016831	583281.133198436	716445.710678869	789922.883446896	672358.384925093	1414660.44638205	611817.300955987	1607946.99308553	2225158.36292802	1664012.48923627	860988.735463765	497437.715781975	613183.254318421	529051.296044529	493622.613304478	565938.571899411	660932.977841921	801226.252208811	585090.747344512	564029.636309861	745678.145003562	850403.559544682	645051.493759444	532808.429651191	596905.201052327	726108.688473668	1919229.84011985	489729.295644246	1191033.97665433	835937.455335936	2600526.99045044	1081307.13005055	552937.276868928	553842.472809685	624133.662895508	729217.14502967	1107086.2608101	1359790.18372763	1379639.77386029	1394655.71225236	1308617.20741036	1289342.13857832	1678092.02609186	1006943.60172763	703283.130871042	867179.847498688	1902540.22601312	2109389.81355936	758420.9117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+"682.4679"	""	""	" Fragment[11] 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+"704.3987"	""	""	" Fragment[15] insource(choline)"	137921.570465669	198346.61617333	126952.703454642	130173.659267643	179260.84744423	220921.501804768	171571.865850369	0	139669.511783844	189059.087632533	146051.354435319	152733.484696007	115454.229905987	93976.3820201011	147113.061106396	183049.138838692	161654.758262655	154724.823122736	103427.491935237	151900.546558662	191440.854482832	192722.24031355	178500.652413562	299226.613291866	217715.417182738	281004.603547676	242910.417783521	220732.080815048	189096.685761744	131494.838960144	129859.770029262	97267.4063358012	149885.181145957	150801.87344011	118684.139902274	124855.393149728	173486.350895756	219418.316061774	146300.151791272	197805.816241054	178617.882512667	162028.006502655	155666.184551389	168652.723487929	114583.160655834	282221.347059267	372932.357423952	117017.301412523	214963.153614542	186978.295272206	147409.714576553	111743.031828226	149030.416823467	122009.763485338	144461.790418418	132055.110817477	0	150063.141360575	165399.274914556	191205.759277899	136685.752653237	0	176584.311018997	134301.613164036	162985.601338463	107101.256745739	138834.216065628	142112.582945819	130178.467948074	273855.812969448	191122.103218242	188488.939273183	159694.454711072	155289.12111738	192237.642413371	140692.389538722	168812.95871917	156937.294407558	163807.332687781	151475.732472771	173161.058282079	173922.861282103	241254.575749999	133462.560268812	146687.29990177	130376.729416848	123016.79207651	166176.163865503	152408.334816218	184939.996883056	148363.252521804	204352.314117298	129079.68212079	109615.191388892	201536.080426314	175473.289632369	121264.321732866	134042.671045615	232231.472820835	117351.226207859	140558.035659433	135284.578978656	114769.705858995	0	131170.901271064	163564.241254481	111760.738450187	0	156136.597155198	121039.594869995	128530.817503655	126502.264836828	142227.430534981	258418.4213835	143567.736773621	178051.827595263	215416.029151856	155855.949461206	157822.3818638	169972.566985537	151166.296110961	123952.413198571	118191.117594384	148558.441225937	158356.498493205	189364.278171752	162074.396212155	111247.158493851	113887.697606292	126737.848315251	101215.119674487	121478.15311395	147573.855485765	126970.052675706	162137.877852916	116665.521427313	97773.0077360842	191245.355338959	103477.460147084	253953.150763072	154893.648929655	144527.164083167	141332.423275886	134060.87726085	139252.643559067	158391.520268206	107875.034037732	133461.236514159	208054.118263979	229872.50856756	146345.83421654	100597.601535891	0	143211.814749419	131182.060168877	149454.133541918	148958.777667925	205556.195092135	155250.329093944	129996.744815738	240786.162433165	328179.776525452	306878.982840475	135044.324382216	221565.401308228	207631.086323418	108552.877197731	248091.234862989	244044.482992625	191462.574184652	139833.208187249	212957.475582467	132416.333049538	117819.769012635	188268.375125751	161743.534938726	152918.212173408	137508.455512851	128826.66091608	235178.370938795	111422.917059371	0	131240.330516311	131253.510740801	144839.059567237	113033.842845585	141283.714907175	103864.753481486	137638.333275161	170813.626302479	159042.089255972	221382.478601569	270355.204455349	251661.530887531	97376.6365395653	103395.569240896	174152.327743739	176719.957384333	154272.162848272	146928.689346162	114780.444442155	132181.60274811	141535.837959232	120022.729017078	118344.168314815	129699.81148345	127276.85674169	104771.527906653	165998.208896324	130640.721373506	155336.617790826	234481.599633937	187322.94918309	162544.074147165	120328.287044037	168023.026805262	128060.548780775	130031.333802543	104969.94408482	159779.897193425	135202.027059963	102513.574011878	133447.724702751	120093.159218752	130908.486256455	95131.759316675	129048.880871371	148219.24569472	156597.238019098	199528.543137873	135183.040610588	140728.980086615	142678.685194704	227167.376471869	120742.217334345	152454.423790584	239035.736311898	112715.184946418	136330.953782816	158265.95217069	221732.981246709	140324.78195481	155462.099312695	114420.715906178	0	114946.52360369	152177.00916569	218871.405946658	146613.204454132	139862.330775645	142726.549642778	169653.12459299	200593.168035165	129229.314553094	275281.257173096	96845.3103757309	133176.669077291	130738.833329074	123627.362836321	122220.596207527	185500.215103589	152621.63330232	161675.120615545	120208.295309226	141398.794284602	122662.770888016	105610.390426317	203904.720941474	154697.73255569	144824.183415005	122840.543724197	199085.48447381	167650.225780881	128500.266072917	159697.755446888	171086.111869744	167770.722619427	255619.975886003	137855.54197533	137143.260852101	110805.494015445	251486.990338575	222227.446696934	162232.178106404	133675.344485107	104895.222484453	85767.7930575614	172649.139095757	118032.162856618	105312.131820433	126472.773047309	210919.144196854	137360.006384862	95056.3725392349	258958.413135314	254231.804480099	164842.957023666	136104.486438318	110751.945999945	103990.548058588	114576.070494823	104623.102594036	1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+"738.4716"	""	""	" Fragment[24] 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+"739.4773"	""	""	" Fragment[27] insource(choline)"	555731.441361325	616884.56531499	888994.369961822	606385.510066226	779397.953866161	980606.36324439	766192.199317566	666844.403547693	643970.134053304	620176.962874708	632264.492946782	669386.422389767	510014.982241188	567548.553884937	595546.198429346	745744.837756023	1115606.03880966	1005978.10011287	760532.520478111	608233.945680158	639909.643288931	662846.146659608	879428.417399353	883216.435379078	1013384.88748003	983372.787786416	926406.887329249	915004.530271125	774604.683407477	600163.221748203	636793.232622679	715680.881647692	662236.202826286	653939.455599469	529203.814015678	570214.925350354	564147.369111218	750118.043635106	654362.898601725	848313.606018556	536570.437452817	754348.104514909	1063044.99157692	1023863.27949891	979866.822302155	1225802.07840527	1065789.4647344	1292837.64522916	1020110.02600009	1113937.59376732	859555.995600521	530996.178296524	583323.428562152	488669.148071041	606452.69939944	551137.026299127	621518.29689724	619789.594001564	607756.772851409	642669.346200278	628703.229231247	556394.741988409	637475.043038809	698883.537658547	849617.625821996	682781.834683309	719873.522550258	979686.40339114	1031413.89506807	1039528.46512103	1180745.5796829	949452.019011463	559727.914011872	606498.564169003	732148.799420822	587389.527275838	671200.789155899	665417.025279961	583292.607697302	646618.400319361	639807.691257987	707269.831547997	614726.009471913	788485.162680243	533493.834287023	682693.30979947	631487.66762363	557489.882847871	536878.448566355	779080.64107752	1136859.05281416	964265.207107628	910967.996762872	784804.587262785	764727.532258571	798304.330505961	622363.215779777	608267.269624656	816211.661572868	728242.236165903	811360.556231036	737865.416935441	633388.232293502	634358.771911541	622244.272555126	570139.395302886	601714.604523484	537694.243139966	709186.396059678	604078.907341779	613272.048153227	459846.832365329	692526.498499394	687151.577811496	680939.389616645	1066001.00880896	1140738.44036232	952484.507125282	1013060.82657858	893938.911987253	841788.521076752	914263.959028161	571934.340977426	734125.621791403	678760.756509842	628588.072874765	780446.533415271	579300.130669351	554376.368745458	638782.944071278	613405.358239093	638210.475579441	709323.971886666	702107.69553412	703974.605041956	717082.871633395	774973.90601925	991962.612768091	1105126.35696166	1250182.09292179	1135838.08735489	1136732.04307113	1117513.61780468	679380.582646003	598830.734656315	663859.563759426	690437.110135741	797253.00214176	638007.971005518	611888.54806819	554859.676894966	524758.597351197	571576.060497713	572276.628318675	529527.103560074	611988.744786401	615008.609548155	659494.144677672	731017.726644546	834095.479887321	1107526.83639594	1023980.31414384	1055552.40254076	732813.058728954	526551.41379512	649396.536971634	723665.631602275	798222.835951029	1102679.10530704	1265514.03012354	830679.209810413	1170612.26024083	843820.212813001	624531.539456588	515664.632257393	701486.294972218	717849.671577096	584891.026908445	531333.987646185	648273.737727741	657623.338419914	845974.340685876	1081485.87342736	1079657.83687167	732102.495970572	730325.495781306	522340.392586805	608557.334018272	636452.601147623	1052570.39479916	1172978.45428263	1346203.36813139	1099617.27054065	871007.097571202	889137.607929198	692044.560331404	606250.891399008	741894.953160784	747414.151829742	679878.892190587	634590.631911364	580343.194054008	624019.703386807	1068864.46448194	1091992.27297063	790713.69661987	475605.061780909	769971.367331804	704666.105995392	756486.791270232	1048815.23725759	1181316.82808059	1350385.42981964	1134885.20734119	917234.441993476	652527.655198541	433748.553280037	743376.269832725	632413.027611875	625082.91186522	532527.742691405	646553.37923123	581140.693424191	537562.713942633	616742.996558733	673810.4834368	655565.420845505	748300.537999801	544238.439878773	718362.362104402	520801.869998696	863108.799298718	1159756.09824332	1348867.0996887	1081399.42412067	643708.579832778	654668.719026385	599352.534478539	561131.329567865	724909.417647486	740218.725143204	823280.631953468	780047.154728268	802718.330025664	544762.321503801	732912.00977061	622105.991216583	633828.41519479	697855.273839576	743500.009626373	524657.993946929	836903.283141834	831961.082557375	1203297.10710422	1306711.86770966	1134386.54013976	770145.734248056	564376.668445646	648491.200120418	692894.288291733	689835.444375659	771179.54161622	677930.033192248	772156.123020554	713813.188428989	604170.841124622	630121.309246595	713288.582453881	582306.211264765	580912.487524781	567698.019828974	654543.092821524	869876.639482403	667138.191179004	1088913.21367328	1152213.95387914	1323437.34832571	876199.755665241	596774.666771265	589844.076158308	620944.616426027	892394.072920802	1117960.24981769	1147781.01991824	878220.703260847	909307.350814103	984051.879631306	974534.163363504	855593.442031585	587745.239551169	634621.417543192	885786.3540072	1066679.06275181	1088356.63774899	635945.515396731	891624.349214614	1204736.22611582	1178261.97795075	1038201.3166017	783997.716809445	631573.40716113	716207.573556965	1133490.97706723	1224647.46175005	971187.929120657	889644.032589232	956699.496116038	1051050.2406901	901134.699300353	735499.518681873	784347.409701518	1053696.8367922	1179236.29547727	1092168.30697138	1114687.28358814	809381.897334925	1083355.80411587	1302268.73796759	1056958.48582292	878474.602254812	441493.314331042	568362.867427214	576761.568670284	939041.267100629	1090782.65209106	1261087.28922768	1218990.50487913	1078076.52292929	761689.587084605	577824.189713269	514381.90642549	689254.931022916	1028848.32939061	817085.441626036	702510.51696988	661992.30265369	1028657.70501329	1286378.34972629	1236819.15905674	1091422.10647695	1145792.54968878	671864.827285771	800768.538500563	685773.40788718	884464.492978581	1155255.43806601	1042612.68395729	1277398.0656801	751922.821267483	590356.903356131	722731.597979411	602384.925130503	665428.407234347	584802.701155515	708167.453480546	575307.356367177	578237.88304511	847245.869452092	1065876.39101521	979141.990955852	1279369.69633402	662096.135786137	739373.867395061	798014.388562284	623183.351908329	918572.63121211	780250.80038442	1049609.46912808	807274.781274486	692046.591121453	509041.46213163	648482.036518558	611339.978145913	697362.07557129	750259.233411637	711410.228634062	685790.242951932	745170.344425789	772886.976467897	804517.970336402	733772.64154204	660849.445367079	664097.352429804	748028.698456166	813620.793415555	804221.405778666	683587.631946431	703361.835159781	739015.249785222	774613.083122853	795351.197158571	685898.325239481	821919.323407506	700722.382517778	683419.570548371	668224.314560419	620322.540874227	711419.249630936	690559.329505137	634151.851214807	684551.823227483	604168.389938087	978539.098529408	806893.591482807	698220.457786247	663674.597956302	801188.513025789	751082.089427639	770478.953918496	739347.495238314	688417.483091268	650741.887390918	868055.797382828	596056.957594218	397915.91704546	604525.308731821	988989.143090181	1149016.81289545	1246340.5456679	865978.646978878	1053086.20792188	750970.825597235	633445.150305721	781080.261657991	829982.331785877	902404.084489084	816708.225895837	895142.466823267	941122.35365277	1145699.73118972	760912.734527275	690389.339312319	816542.709138623	599913.234995417	702478.997946592	925424.798615158	1222053.82267559	1242241.84409893	1049792.12780984	1304797.80487307	1093174.84522128
+"739.4833"	""	""	" Precursor[7] Fragment[28] insource(choline)"	229356.343325118	246200.565910202	374905.86157561	217768.739263339	320070.785087609	401120.083466679	313257.936501312	274479.594673174	261882.327084537	263295.802963756	251664.955280093	264253.974456379	156720.644998388	236914.560112569	251413.410174438	106671.578012285	125593.409130691	109726.04467087	313113.271628562	237421.731703106	277325.812667878	259030.829546963	383576.016552067	358368.247322219	419360.986519104	436442.59442537	391791.731153871	391217.263400261	320029.153362067	249003.774017612	263225.224435873	312653.400690213	287044.733398078	254597.088257193	204769.525229812	219302.224719631	202698.335757294	306061.70218978	279002.656957818	358351.536138764	176260.998939917	323639.11435094	434542.529206415	437236.983265705	407912.721214873	114893.336102248	435986.138333601	177033.514451051	112354.655546978	134238.191377629	370490.181041041	241813.417455238	242616.061869794	201576.112959054	258607.295883284	221261.092120992	264394.093795079	239500.828228872	239648.116621877	249883.173183749	278991.629948907	245982.798307463	274666.295753164	315102.793762739	378396.982960675	280208.785045211	304764.218857221	394944.561121875	128624.642054851	124284.161420034	114483.217999591	390975.472832992	217192.622243472	249483.319445485	324519.904264068	232297.761246843	302598.118497084	268905.307597434	248434.44271256	268025.481449671	268171.626784959	306659.184677489	229914.017952921	327714.719387704	219669.007803602	315341.153156532	250449.234895037	249131.594648849	203659.873089748	330001.401876187	130563.922828619	109842.386785698	387084.14955582	328175.666449838	307667.359717844	316548.208511634	264104.744186166	240881.341394075	340731.036043064	297573.154000107	345594.014295639	308097.368836117	259189.646945198	245669.23198158	252919.200739018	219663.442349094	262402.044926188	229093.12541154	304414.005342889	111642.880991581	258890.280084726	176597.699731516	266462.636025634	307007.551420519	276767.805114161	450953.786886672	103026.094350742	402688.166255207	95459.6282742852	327419.399269403	351944.06538866	378428.851994695	256225.844879934	328640.906166827	288408.782395638	241151.417659046	329835.571535939	251306.007552468	205457.667303339	272997.689860171	276549.048801122	271059.861925828	294466.741002138	312024.05574805	327675.390162488	290682.800560166	328747.968927461	135855.395891858	443678.756339796	121915.541622973	469658.289123521	137251.862208269	468965.607156458	283269.779413164	257427.174650295	273310.021530345	295240.188838144	343372.699521952	264340.311684849	259865.412282392	235408.890600718	194036.063774569	219437.046952001	241006.771905408	230720.865703371	268817.305829026	258064.714419473	271889.516228166	303640.706090013	362241.155357465	480085.001929711	424022.120951547	454212.244886105	292772.307994886	226472.002606973	268506.811019291	285591.281363861	337511.778984548	137987.448437045	140298.62202286	121657.905622562	505173.153779597	336489.885042836	286027.746645434	214041.171353396	301078.861546176	308587.375051948	263024.082038579	202081.240854417	275165.202404575	246069.232667916	361052.902619489	436026.172999257	131273.509080259	291144.238679485	339265.167422425	203153.925638533	228699.201685191	249666.214047809	116654.681167265	115004.882564008	146512.337380636	108159.07307349	141956.481443434	107749.29283681	288647.045856909	229601.015390057	319180.714755819	336357.432334364	291404.972900956	270439.088597633	236490.973096909	258157.854689269	105660.674767845	442477.449490306	336821.332337107	152569.918280468	331937.899356124	299468.928859014	342825.141121352	112835.513759749	154143.343126811	135927.728565637	127851.412800351	127805.508519649	251789.812979036	147960.771684163	126654.746145474	267387.602872338	271807.80687504	220859.170037867	267230.135114859	235501.002462475	213601.716205806	261605.535900536	297234.477714309	267744.958167725	331205.52790927	220421.222691038	318297.313876483	197183.455235582	372461.478648906	126620.39650214	142588.593173956	444929.810400701	262389.600758868	280571.749438444	253469.208387924	200764.505265027	328239.534464576	319863.297250984	362787.641653211	323251.497103381	104913.501613983	225971.986344296	105222.480736998	277981.177729861	279517.577939905	117743.325030322	121532.646224002	191428.083462831	374216.910027383	355705.516909053	124355.63575065	539325.020778772	116102.854780525	317293.061684569	256535.186444003	308245.696030301	102760.182702398	297171.08996681	326331.025934526	296555.018516061	322774.247733241	105404.481922331	279416.585863772	261948.234692166	327376.030235356	249883.127551647	242394.158195108	222996.829364462	273583.549532037	110755.74920817	276533.035464725	131260.529081808	105248.467991221	136388.558637578	109437.02149517	244209.599323465	88369.2421233086	230405.351363864	362696.315581394	469168.823929471	122113.114911624	344869.224959867	374153.284650045	390270.083255612	103154.714583506	372632.905145334	219688.50858452	279032.021685229	356216.459074733	94760.1166026911	109396.681819371	256507.012857929	372821.628624001	103578.321749687	127012.886037766	124985.911181466	301405.138582753	278736.672733742	314913.39449435	97326.7208903875	163669.116759405	369564.782001324	371534.421261481	407611.809960595	98572.6086439555	383254.903228042	299756.754174568	333091.127163674	131941.543127334	98763.8506615007	110163.626108473	109236.878858445	341911.089266819	92260.635485884	150631.38950759	436709.518051926	123810.343516532	146487.69872304	234407.02633284	232714.589043525	408878.651636434	126279.117318995	152756.707253368	115096.560580702	450403.436483006	336812.76916787	256624.075066258	211676.801808735	305322.0526998	129302.255702714	333114.785752093	292392.968959068	302266.007656057	445570.130484537	161816.294666883	149896.242907447	466745.785206673	129778.960176731	274271.537844092	104143.057421321	302226.672213841	354951.642101372	484022.041275137	94589.202282721	170081.982654422	339825.706997661	238029.98481616	270103.79467771	250870.189418708	295463.263487027	263142.178602761	299093.214822716	245862.32793774	255132.047088883	350459.860770308	103152.340306401	414393.235023087	160314.49623328	285475.19510162	320808.874607908	342156.085967359	264356.061057949	390974.832027489	309747.178870602	124490.346612226	351030.925273124	300348.732631587	196777.537797597	275981.254503032	257762.42674715	296208.159969826	337755.117218252	317381.346463558	285806.577749612	342417.565307711	97202.2939183488	145294.025960821	90056.2676508608	298007.042200841	278903.786450689	349593.21548981	113252.137372201	366319.594428609	317030.320348542	299186.28588718	316816.177845624	342918.632527966	340060.293256223	288147.305628072	359811.115955889	300716.639077411	86651.3416082563	317358.580101093	268201.625643719	308571.061352878	291825.466810867	261742.798637459	324836.016776809	259847.282718671	110961.613920491	360870.258788542	302982.39550126	288501.211803369	127583.954528322	306410.023579505	321510.087171863	101107.862291676	305669.019674124	263194.308704912	377491.02310451	220420.231824988	159502.543259716	253049.655356407	145458.302576281	121655.232507536	124633.703953497	128946.329091115	1003529.06143498	331606.079574299	271382.913721532	347018.338021292	113643.326626125	129156.504528243	133372.648218143	395106.324871827	119177.12512301	153376.615084442	346532.442836276	310983.31658792	103878.573190638	249958.719808239	315110.879762623	399400.330437472	169911.638284906	155262.915693152	129874.757455963	202398.827018252	130988.581353166
+"740.4603"	"[PC(30:2)+K][PE(33:2)+K]"	""	" Fragment[30] insource(choline)"	234791.183967297	245912.474268573	381504.144100121	209624.581198651	223195.736773726	345527.438367362	216232.923913945	218802.522047227	176407.444335424	313995.196354463	161104.040846247	223283.507209076	226398.945829374	227164.502233104	285796.136441922	212483.880868218	437191.095273605	283361.175459584	242322.503316055	286298.62665195	264421.072482577	239515.005756475	379541.706861147	262136.616324111	355942.532661533	371906.198668644	331217.295957652	317088.376769903	266570.010597471	253266.372337006	219535.722478898	198185.920694455	288970.767192044	328066.791208733	247920.483897649	204731.970891622	145813.196121329	229068.116111793	244683.549324659	255511.061479611	263414.155398112	180133.298002547	368321.796952349	287751.417041775	303216.731436981	308537.143804295	275558.585276028	302342.875175089	378916.121467902	307603.945328489	240997.739299498	215850.628268898	166987.004608161	197462.459648145	240344.127386595	205209.913370314	138786.772869937	235713.164431999	188776.249875612	234951.962451024	164011.564866734	193593.208843598	166208.66809082	250412.321704196	265400.372273365	252543.575837186	231548.588870501	240745.193475218	286193.827526792	462405.723498689	352280.546340536	276104.260992122	154310.584392231	196225.234325465	208728.680391447	173042.496305635	165227.404777375	205562.128776274	256353.04727385	167033.442531656	0	258167.644748058	267496.155154736	252569.210686279	184395.838155059	228524.66709884	234437.817227234	189669.080758499	281076.273904913	274210.886320069	343300.083311891	436837.746324337	286309.755408598	233482.092726769	328314.919145974	333293.815590597	214264.7642426	181024.720932662	304687.022734872	337940.977454339	190918.977878623	209416.130480823	194346.984457468	0	214410.544926253	249459.810664933	306349.806552281	203439.407014128	191142.376072774	177846.05818376	129794.357846225	178876.865799526	230751.42794475	289210.136912268	342874.335977405	342382.711647223	435896.640325109	285114.205957391	287161.093177474	453059.225733792	279520.815739157	264063.5199572	315065.322592492	260555.399620798	239904.451006798	221269.098010589	274364.254463273	240608.167454108	187687.245552262	231859.474276999	264250.441164477	214256.936259935	310914.230579862	185458.382594062	187797.060737692	261915.374702121	297897.350788649	369378.835771008	435790.311788423	368713.636211656	320530.719227815	361999.274897474	372206.564365425	260639.400754368	262742.41639745	254410.140719811	222234.807577293	256334.463561125	158627.983864563	204636.746034707	203739.118986144	227265.146474783	201953.478587413	223267.019878309	264111.705711414	250689.600645075	192257.935946183	240457.565128724	226169.155209453	298927.286677315	394820.105160774	368700.68364646	251483.998314388	278620.63555418	249524.244829898	119950.981080019	233287.548891453	173615.464790037	345012.03483129	284701.317072558	318974.644125631	304379.927620774	391911.709639575	271175.842292531	251086.253570201	219104.169773581	286311.38694223	220943.351104144	0	133864.071625816	159855.940784219	278504.968381124	407383.416760729	463126.640465824	335426.43941634	198246.830273033	203480.381718431	269482.014389572	247027.788454339	373746.873256833	317100.448909797	321133.908150767	273033.049653291	207733.575881258	248891.867107516	260226.639584847	255552.631593086	192566.093216926	212386.792191576	264905.953314678	109816.862967337	144935.380508666	223332.568789729	393712.169349529	416633.820923549	279651.03966856	229992.368976236	244025.42451435	173733.248123298	200512.291036873	337788.221028496	377627.217271128	464749.578125738	407160.508496911	291079.035712103	207728.328575395	0	112536.28968161	228284.129998406	154674.578324878	140190.246116001	250476.830092713	207468.851219369	224693.53863837	293960.824649719	153012.548809998	195157.968227536	157858.284922633	159897.129852061	145550.995881934	302610.044982209	390760.873103822	295382.646144286	364218.435436553	273070.186411999	240048.83497773	140925.508713356	158397.444431697	194646.646117907	235262.316273715	226697.877291435	215188.077471752	277579.325892315	253079.552547955	194771.055011378	193757.460903577	214349.606015999	183355.727884891	196307.143532649	154431.551103397	116168.197910294	254955.803875443	285336.28794832	344129.877978178	457142.321454599	306659.407739365	201797.031995412	0	179241.40002726	232190.648865898	188752.359647502	301088.843177697	112119.783792004	265443.003172035	215241.412095741	224738.517242238	211845.731919191	171709.465937945	146841.323954327	161627.091254096	148464.337273445	214745.072379439	225963.778373463	212100.613712468	388280.649490385	423922.754332399	349618.864474695	270371.214672845	197521.771063911	169911.186217595	237944.684151793	283628.070922779	265074.497055945	411821.277436264	313267.9270294	345614.774614932	411644.853495652	346649.381553083	181072.794441477	188327.171639422	235218.565481881	239210.39539144	309882.327339744	386877.112075729	194309.25388367	249843.634008419	355104.756742659	423793.930350566	330859.027118575	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+"740.4774"	""	""	" Fragment[32] 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+"740.4835"	""	""	" Fragment[33] 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Precursor[9]"	898337.961886023	1261675.77092345	1696102.79189365	1193857.51848199	1259600.20940834	1901218.74465402	2742758.05873788	969376.080686712	1018859.44322601	1264471.40069511	1087544.60493049	1141464.77148699	1198922.66394386	1044327.91058774	1149289.74839105	1865613.19244811	2828198.63076938	3186663.15725	1545927.02264314	1321026.54943357	1335485.54347532	1992012.66312941	2959499.58478263	2793026.56422878	3133146.34477769	3288748.03214361	3520092.96034249	2587548.28395351	1036600.59415072	1132319.28641479	990923.313329591	1030499.737887	981808.588495844	840708.47316055	1027549.63111691	1280618.82010534	1478619.46876427	1651122.49976947	1356694.80036578	1175083.30386455	1281515.92391768	1191646.36188572	3377121.62367471	3456689.81865619	3152175.27747723	2036742.72973084	2874787.24514259	3430807.24199212	2436979.04431296	2270107.34066604	1778855.07033213	1192352.70101731	1229678.69838778	1004317.67281055	889862.800626762	1197109.72531122	967783.017133117	1263644.9361066	1107606.12038335	1267000.23843398	1321228.80076777	1253382.47056375	881642.254479568	1706963.57893662	1387740.30253902	1525127.04957102	1537492.38056623	2866949.04667651	2758673.23484955	2921893.5191882	3758009.81662701	3256407.08029319	1121224.72683945	1045328.12030341	788990.168291925	1080808.93576472	1068844.8881014	979364.360780893	918570.48948183	1024252.63111106	1270979.51777613	1469519.63072467	1463323.42906045	1225613.53382023	1094682.96976091	1231100.34601385	1205712.29567215	1196194.66572412	1095481.53032168	1900798.54532129	2103085.05979245	2437522.71191288	1949774.81205123	1627302.33741116	1636779.25769153	1273803.51644593	1498258.44194919	1280965.64176775	1412581.39819704	1407438.83937467	1053028.02474034	1421427.96416402	1161327.97065836	1655519.68284979	1170906.53895806	1131304.99695887	935389.695648751	1221206.62835024	776742.263103438	995214.413940161	1309889.96709166	1052039.12898195	1514423.45245049	1067096.85939194	1419904.76241067	3249677.33109316	3134506.92991907	2895212.55891968	2487059.02726077	1754581.899815	2423602.45087263	2495911.74968636	1221426.34650077	1161476.93122453	1271143.49582374	1310653.78096685	1737903.45380366	1157326.7030956	1012439.90902827	949085.175794028	1209226.81496711	1181450.33823372	1085327.39634715	965997.308652808	932336.005970382	1144331.81494635	2170278.19716096	2433474.1761046	2312855.24272038	2850818.99635744	2650545.63134568	2136708.58063227	1585896.48876907	1356225.52358707	978924.891180856	1071069.85257101	1054278.17440257	1919740.99794782	1408980.97488882	1041911.58939317	810723.83607935	1181503.34557955	1390146.87603499	1023944.38018834	909720.970917778	1027654.1638897	1033046.13304245	837566.343357259	1438654.17757188	2422012.21283363	2700438.53973164	2905735.67251714	2928911.42365075	3011973.34815871	1298709.66233085	1004171.84835679	1070747.15488089	1041344.00392338	3602205.85889096	3047490.98591341	2024339.67557953	1828349.03645882	2100415.29658011	945506.28270475	916147.236858842	888705.229309795	997686.020935369	1296421.66240075	847781.4153355	733574.226794556	1068574.1575171	2202067.17079063	1584205.80282752	2341031.85905438	2344939.63679622	1044969.66698173	821906.116775392	958591.33722329	1344134.35944549	1090365.35470996	3307996.35624928	3844011.54279139	2693555.93034956	2562957.33961309	1231315.90627359	999073.715304294	1183003.74498617	1074313.85484328	1116420.15442142	1490268.37454478	954528.050569609	916464.865858617	979190.639116796	896775.493608863	1842758.00513754	1421740.66530545	1234510.26170106	1191578.65720939	1083619.89069885	757893.014865202	1642133.69325881	2962853.34901208	3344330.32001038	1163774.65974243	1333245.94891003	765581.902021708	1030326.0521237	907448.096992373	899938.013745463	1036826.34030674	973596.091640616	1078916.48729356	1120332.54549126	986911.767484819	1362582.61033098	1235738.34337542	918339.670096945	1226353.79559492	1134388.27189127	1060124.25890816	1257358.85003881	1932605.68862283	2323888.95141376	3258188.18829136	2140866.67922505	1569128.53207521	1051440.68863581	1000097.64979498	1319725.05696671	950658.081141973	900843.582201574	967260.106322278	1147068.2241373	919605.154939901	1097137.35165193	990190.705158153	1088700.37640811	903382.360547552	1065089.18913835	1243628.61521056	1409906.17997648	2215537.90292748	1169836.99454288	2450014.97945598	4035362.45794469	3252817.01961383	1820949.39070627	1074417.93019765	1022752.2329754	884974.302779017	932141.111250061	1184888.82822973	1230755.68072114	1258829.62156487	1055960.02734165	1106066.43384425	1485464.38969014	1466742.31465252	1021522.00305089	1015459.52798138	1055732.7439169	1352269.53432378	3414548.5145127	877383.666343668	1642445.22271852	1354828.31669347	4447464.81014543	1889476.92740361	1245017.36428893	1059297.23765297	823826.21621658	1161981.05194019	1801834.08698575	2694362.9573627	3089506.19599493	2580324.91590542	2211634.85107704	2344007.71976962	2936563.94408119	2056329.00881979	1352894.28513301	1596260.73754156	3410873.52099602	3892838.96990641	1094321.15255685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+"741.5343"	"[SM(34:1)+K]"	" [11][M]"	" Precursor[10] Fragment[17] insource(PE-C2H5N) Fragment[34] insource(choline)"	1313630.2301884	1805116.37974328	2410176.74736542	1664947.26176352	1842176.53848033	2586860.05619497	3937618.88186491	1404719.85338853	1530570.15956113	1715678.34579873	1497081.94461799	1598891.57422417	1600924.62729363	1485717.67973524	1629512.92377023	2806404.44170467	3964338.16579604	4496604.21130569	2320109.86374406	1841819.5282057	1886909.28731018	2791925.69102743	4303034.3453061	4102036.94764363	4412667.11230558	4748588.21497268	5122610.49658409	3858767.90629324	1530544.14669833	1602071.83939677	1491652.89715932	1553245.1575346	1357428.91536226	1280817.76261777	1479949.82724483	1833671.84893991	2100540.37707295	2369530.99419106	1959760.34861076	1675741.38154624	1855018.02893281	1628823.79476379	4951372.93452134	5116751.560537	4698069.34610728	3045140.35223221	4442542.33287571	5334442.9612446	3652682.67207393	3318843.55355596	2708739.10913912	1741755.55827834	1731591.53625209	1502296.81420119	1309815.17925555	1731176.20598198	1365478.79387184	1805812.72297668	1578547.19519198	1937381.18551729	1913308.92249047	1821070.38691194	1339702.4938011	2485842.92843403	2180491.96480023	2265886.01106071	2290773.3462357	4158481.22606432	4232351.19417764	4436128.26752412	5858421.89726278	4801589.34211225	1679996.13771258	1585132.10764648	1240642.90508569	1607627.21751062	1552409.05165472	1379928.27809054	1380130.86434683	1481559.17768028	1835979.8686777	2107766.29508236	2136767.59846079	1723666.68019702	1625919.56798717	1758302.41889991	1749772.67071373	1705540.73976128	1501180.20452708	2808540.45658826	3128825.52164381	3607273.83258983	2875599.9654895	2399569.49034764	2309506.68457205	1841774.05749556	2188712.01189937	1870974.14603066	2061619.16855603	2093467.84888013	1564939.43815836	1967202.9231277	1683741.10296302	2342610.18793231	1699661.43603984	1724025.88544888	1409445.75103036	1768944.88331709	1123434.05450515	1465216.19335839	1874210.8392431	1498585.24209158	2162131.59951389	1566969.07127458	1971611.07704651	4667132.38866992	4650254.33139857	4244495.6460853	3695943.40780525	2544833.71855898	3533423.0529647	3623353.70857141	1782369.05698568	1684333.14018454	1801647.84186626	1857301.74879977	2635094.82619867	1699726.5095453	1395138.65446444	1411322.93156967	1811268.4277307	1697622.53433396	1587329.3940026	1466489.6983601	1340130.26604543	1623807.03694486	3125828.72479238	3525766.38952578	3221964.60250417	4305244.28057126	3884065.07780369	3282988.37934577	2404939.8076299	2052413.0538446	1483445.14009856	1577242.1493007	1524466.43103455	2904120.24292133	2096855.58294401	1554480.91638987	1262423.16990838	1755686.2864216	1953214.36841925	1529293.195477	1319916.65342016	1461178.78449659	1561054.61223608	1221200.25103217	2095292.95840519	3511653.23394143	4116975.27343823	4214142.97134782	4476196.99271881	4254811.98139321	1919425.09304918	1489864.91090747	1558281.6104744	1552309.80668505	5573754.51923287	4795144.32899624	2938056.51698647	2798864.44291779	3239598.79992939	1446574.61491469	1373467.14495803	1344835.11512267	1457769.90549577	1900559.2838563	1268920.63346646	1085146.56953678	1596706.66650954	3149483.83771306	2296641.43006396	3385321.01556629	3308342.64505418	1602581.54014786	1215866.88814771	1380087.66587043	2012009.92892105	1702258.18613717	4964082.06322388	5776466.29478021	3912562.41563014	4002255.73462882	1840517.29703668	1504957.66583233	1721365.73531051	1624316.75289793	1719905.22636394	2174815.6556831	1439784.5863235	1334404.65075028	1422002.44475664	1328815.24014016	2753480.35960128	2131551.71144581	1815398.76251181	1750498.34824128	1723493.78692959	1192482.54285915	2498730.85039582	4493292.54888783	4882311.73474605	1736738.8828178	2002485.79882787	1140957.3181153	1579465.54969009	1423764.00565979	1329839.35130752	1510654.89323853	1365274.81257466	1623172.76041991	1591645.1757686	1466897.69748641	1900021.37169244	1822137.58240707	1349089.36126147	1734769.7620375	1602047.64961341	1574750.37728286	1748124.81167726	2871003.02720806	3608880.17286693	4889767.09294833	3100283.72287533	2293973.0740388	1631896.95570601	1501467.73698308	1898759.8414497	1395695.63113018	1340500.4703311	1453100.30242454	1635241.64801605	1425772.44564719	1621140.11207243	1544536.57906066	1535448.97325018	1388947.53906536	1614525.91417611	1872907.6103757	2077901.43860577	3355583.06674073	1737133.43406397	3701961.15143651	5828636.61040707	4755603.31746927	2641107.15719237	1586598.38217529	1555350.55797684	1311370.72075449	1384117.2162974	1785390.1737571	1909369.34115187	1855376.44354906	1590944.26438331	1631391.28010494	2189891.13082055	2221977.84139129	1531669.05463204	1498926.64907736	1551285.24455156	2041793.93214644	5263634.51765353	1284846.34202279	2530171.00741893	1968778.48225424	6724113.94463343	2952163.31689765	1804060.25200945	1550063.17335467	1152464.12655551	1685690.561871	2645300.88903126	3961373.84890563	4377862.00547614	3788881.51276919	3316139.6383949	3533526.0593915	4441048.90452413	3142456.74803353	1977719.85012486	2481845.11962671	5142730.99044391	5850579.95069949	1719945.79333835	2879500.72460358	4702980.2767332	4337951.14905637	4915089.41129533	2473660.69747005	1887492.185576	1634560.61993726	1414917.48551442	3648607.34750476	5071278.83641388	5902655.40970115	4921865.05425889	4486706.35727005	2578852.12579614	1996293.44939439	2245169.50117971	3392646.60545164	4200616.89493077	3003754.35595529	2689661.29779725	1743026.62388518	3035032.55520655	2984721.85915545	3659326.2401897	1668118.890611	1854392.84099355	1621331.63898054	1552814.06204352	2536859.43528097	4100873.71148973	4550832.84899335	4284088.90000995	4354672.884003	3232125.37952986	1190723.27392873	1536940.1704019	1677655.17970719	2465937.95967084	2781638.08030725	2501394.8244107	1837279.49789518	2572930.59555234	4072004.50071843	4724303.43643333	3865594.94400494	3497686.58784401	1635957.16973809	1395057.51965617	1488681.52869259	3472775.03643838	3363325.62114079	4149417.12208997	2139989.22407464	1446917.6823665	1325620.37329788	1623197.57287184	1206221.41990084	1440348.46828304	1529295.4323613	1636906.61198594	1458148.82258731	1355187.0324939	1650633.15449118	3626185.09844458	4045325.64073885	4679313.41412442	2158561.85327642	1451171.32329137	1414680.26983722	1545917.62120885	3360936.44369366	2767853.40107974	2867650.97381037	1656627.72779636	1779094.36686238	1263241.11026433	1743823.67983843	1614869.55832181	1712893.44351881	1634089.99063444	1484395.29162131	1492340.69157282	1294261.07001277	1481046.22679844	1840557.07393522	1453720.82286559	1896573.23736071	1640294.20560793	1718652.70338701	1710131.24507422	1831952.29610441	1531479.05798805	1696897.5557151	1479870.3023324	1381605.22523393	1609039.14578881	1488193.60535311	2146027.31990032	1905779.23388078	1447814.30215392	1807201.90856586	1765290.53823129	1789141.44790447	1546858.47323427	1304504.16910173	1379183.02623116	1448206.16322317	1697831.95812184	1556625.51327597	1314356.12676031	1466566.33654426	1690503.52037653	1480867.80490713	1333829.14329827	1723223.59766887	1606638.54291918	1701415.78083385	1856450.22105755	1642494.97998019	1521707.78973365	1542222.42694536	2566177.33405878	3544791.79256291	4572346.40135785	3059529.72470337	915907.590932042	1412517.12795202	1365756.08636505	1329993.38128265	2193572.84532195	3135559.77401892	1792057.29074785	1612751.8035055	1410782.5022092	1894412.57010212	1973640.04011141	1493814.15279099	1419134.42190838	1690773.5030189	1583113.29801161	1602031.91998757	2862017.69358556	3589950.53220371	3641623.95017904	5092702.88814537	4242129.26452109
+"741.5419"	""	" [12][M]"	" Precursor[11] Fragment[18] insource(PE-C2H5N) Fragment[35] 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+"758.5743"	"[PC(34:2)+H]"	" [14][M]"	" Precursor[14] Fragment[36] 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+"758.5822"	""	" [15][M]"	" Fragment[37] 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+"761.4557"	""	""	" Fragment[43] insource(choline)"	739670.790697578	964232.385644978	950397.925668589	953046.763600878	905429.777747269	929346.534228374	979812.811367953	1239005.08432166	756590.554027336	742856.857714833	864510.752043845	1117771.44351955	845400.856412158	956504.688813237	1253633.0116977	1119299.51583355	882053.14696734	1057343.63898835	1360055.27739372	1058617.33425027	837737.578753539	933378.537213154	612515.698797686	674963.261830905	816896.084486008	799662.762378084	661047.661228848	624114.488056033	1059424.54602263	1074019.62012712	1209158.14549045	1028005.29725889	1175298.36785351	977217.457029465	876454.108004085	888458.983035918	1133164.89856946	1086438.92627276	923171.518358519	1245303.58056317	973652.318870994	1072144.80106335	924452.699160788	1012208.47240016	1011378.92190244	775755.891858097	743357.864272373	922654.377846043	791750.703646267	776373.895160903	1054425.93355912	1254976.91512377	977662.815583282	898048.593544577	906764.878983242	1039981.02698788	852413.987615079	1001623.20259112	1144942.90078861	974998.256770264	1062513.54420345	964974.36605803	885974.306564181	957265.450189635	1029637.88311581	1012591.66603328	871055.520090222	1043134.57552514	931140.831645506	792776.935932212	939788.441711187	1019438.46022625	1281691.08924924	1027003.46938661	926234.868623502	889488.651096065	829371.697051461	981670.945742032	1049311.07587342	865110.768519992	786589.073608144	1029324.06201542	755009.924068059	1295697.68080745	1002366.48647629	1232319.75447929	992312.528052931	939151.413481194	1162597.0635292	1110902.07090225	1108017.23871366	976180.688244472	824200.680108977	1055883.93919125	1199065.96844497	893879.154961078	1061753.23640784	855179.999463886	841431.772392328	1081674.86984654	1091475.00915247	918109.656456196	1143045.6099197	1122421.79873897	1087975.87843408	1108834.33060932	1236397.71120451	835107.816089196	857854.891381754	1223714.5930996	998679.779184961	1150461.68196757	997127.112685653	926531.097487959	1229739.90348582	1174126.84752535	782403.583721176	783538.705514122	1062006.70752874	614137.384539568	580872.47541718	1216934.7705317	966755.51472	928603.690088968	1078913.85414824	1047828.51938939	1056996.91073924	1045867.99645398	862117.13619039	956100.3692496	1102975.00002978	1114873.17046776	974249.910918018	1149839.27167732	937942.73364827	1028554.15415751	1002018.98825645	937378.029182284	976790.321547867	829268.853223483	854531.041515992	970418.915957643	1048671.25432295	1219840.39089586	1064839.32626154	842799.09132893	1084622.05441684	954100.581339194	904855.230408298	978209.215115076	1042500.58256347	866866.124631097	1119391.32827975	996281.171395434	1101954.3850416	1149003.54951683	1129856.0798272	1076009.07883456	1029700.63111622	821025.234189975	974549.492025209	829983.444343339	798228.524645642	705212.353191031	901125.610003518	1111828.561744	1135662.42238481	861509.207407126	829677.171816569	1053137.29569653	946487.942455783	791854.015906227	820528.309428169	1018967.22346097	1011891.61078586	1012098.62758023	672172.361707883	992344.922159213	1036459.82212498	1031729.87414931	934636.913697703	1071101.33969973	968044.962440104	1074711.34330824	770767.57820578	1090808.5231833	954622.376100357	1011819.0632884	943459.375354613	1011555.72914389	1085292.32051122	784247.91667092	813242.955078937	851612.513435463	1174647.83493979	907974.45295376	948620.111209868	977893.943360082	929928.496717262	1046257.3986392	1213340.07672442	1069887.81127564	1137140.44708711	1021070.54983547	1038046.11315348	1265486.02567123	911543.501083686	1145356.00061373	1249826.2109819	1204148.57709257	1008005.45506453	901842.46786213	1084396.80341816	737916.281205375	1244913.62953406	1089081.67469394	948619.658762058	1037717.14194882	1076332.41998344	1048613.2642403	1053328.31550367	1089322.82234073	1168219.68840312	875065.776242709	991937.15732457	1133546.10398372	958922.770894236	969341.917935659	938030.429086821	1056427.94168532	887509.932265822	1191666.28969353	937361.25922368	690778.315107271	1024648.21188958	1095919.17062072	952527.968573346	843629.970988574	1101464.4648241	903214.803580809	1146201.72045696	1017790.38111247	1101975.24285144	1151555.68106534	1036268.45899134	974277.275587111	1141529.76134884	1031603.34388644	1175420.12635317	1193477.859587	1080322.70358687	994561.865146954	933730.045422928	951959.322307348	945919.51249697	991598.458697752	865437.644868922	1128901.68312358	1247574.50745638	780912.217746365	1024558.49898217	999071.710743274	873445.687118418	993247.232353611	1277208.83453683	1092086.86711302	1130931.78186535	923401.347523341	1183114.77454435	1082236.19146194	906628.926561215	986516.419115083	988034.789068796	1143038.54126039	1187364.42783412	807675.383368113	1003204.92937148	1141841.31439523	1155006.58870428	1230241.12698415	1014918.80903437	791155.127528208	899475.949578232	1054597.19944399	1040295.85703448	799056.912317144	866060.075388934	798073.394713856	1118521.07685456	1091408.25356436	1382721.82604361	949528.453114307	759216.992216033	1129924.61507824	1122041.90614828	87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+"761.4621"	""	" [22][M]"	" Fragment[44] 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+"763.4801"	""	" [24][M]"	" Fragment[47] insource(choline)"	166787.219450062	208329.196196648	145662.542927113	253632.670497764	150290.23465749	203624.466820845	192792.117088285	238781.142507235	258938.964694944	167248.582241164	209318.749343348	174541.394102339	204969.233809169	257838.077561664	162902.632847878	146168.68780012	225278.407976365	199350.615938377	137537.800945019	138389.392629237	201214.839256141	217485.3462733	191310.516057816	206658.711090607	123557.343196074	267146.717494683	249722.057541049	147263.639480928	208404.314513077	111485.180958048	211506.721012859	230703.202595026	173303.66886486	205177.33908145	194757.146564394	171787.923561998	169183.13655728	124856.276235343	155249.837236049	129518.233395017	245124.681755883	171804.561249649	159419.560008746	145791.13767629	197322.891485101	182778.794186801	180400.746559947	124005.031059758	165055.266901824	128143.548249458	150626.286784978	129982.613175027	166385.935855197	208712.010081619	217231.42156236	214825.723197011	168415.604074041	172039.69219755	159740.631391541	188683.40459793	172737.624202681	195515.155700277	223615.553042076	191854.266102126	188389.26079437	162409.405230613	104775.384666505	142977.483771593	124349.93411229	144836.34124418	155163.563610938	125016.934250436	180203.93073812	172927.000779304	152893.92279474	205193.674609146	216163.617367609	128167.879306633	129923.212126758	169467.849682806	176868.409619839	148946.617805531	266635.012146198	222018.294948911	198760.362539735	214763.857442873	236725.989534165	139063.652053004	225416.609842362	200105.860553167	134414.777208578	144516.900506445	151159.141563342	172486.477841943	105948.643357444	168586.214394207	139165.770132418	246840.015858704	214210.335701355	150224.094372683	133325.727703333	174584.889936082	151734.96255902	152578.618833488	164784.626496977	182045.44147005	159228.146948027	215945.868860879	185947.686204501	229637.973471629	167527.474708452	156403.632744055	131879.226152207	232450.010672077	151529.033893819	214182.763594297	153577.05655726	135168.70680865	117435.156705553	104707.781180753	135485.002662257	158138.188863478	157962.826951735	257985.885665184	175801.288998424	151776.776193288	232540.333469295	192810.203397252	159724.756765537	205215.837734881	212986.647856507	126188.985028537	143267.503960111	229210.283418134	233087.44986852	205394.913318444	127017.787027771	171680.889820699	209647.557617365	168866.183558383	123120.052106345	153784.610843735	110626.065995296	129866.561233353	229776.553830151	211606.094622996	263007.163408661	180742.671726244	135186.63548195	207570.371156667	203969.819168676	200498.687479098	152397.502326642	208936.039243866	198307.679859567	191502.828862572	244737.138291967	150013.366275235	157128.438280746	115523.601895696	149965.320057519	145537.26007544	187923.822863874	147561.308375148	138602.507180195	259350.416803817	208566.956246373	204858.137952142	173596.361649613	154271.618271374	126198.324214601	160778.870701424	182879.961916132	153031.538136795	151259.80248174	245435.723508547	154308.210650047	186639.549681177	156097.894001828	153861.138660452	156532.682287924	114913.344635129	170656.363497774	97130.2781216869	101936.060689519	146548.606224434	122221.437151327	210526.52473624	176099.815522457	147323.703680627	114134.047943812	127218.03066177	115830.88660218	144360.700034779	232881.874502639	223149.479698399	242563.883212614	224949.085101565	245290.986544646	186202.26564989	276273.623519537	218784.96239823	173271.101073338	174547.490477444	183308.222592137	159660.559845649	167601.675936868	219045.242497317	256293.598755076	194394.287338807	187345.741633237	146810.599550901	167048.925078665	158905.476513983	206971.814600949	226417.335081726	176017.111592953	180562.689385857	260528.548895138	233300.576782697	208261.388618356	203038.818381577	224322.669359095	224397.603513298	178470.040926983	204138.816939319	169976.951902446	136346.974849263	139674.89695491	172296.710351448	247273.307969038	186256.295585175	138517.928084962	145026.618203864	107058.435520596	181703.228798239	183327.994416958	183946.27497329	201921.651841032	182810.289199229	141614.093784801	249406.907162406	166138.477296718	187988.137731777	171152.898687912	198717.83589435	127414.497468453	242975.986267945	236405.996492205	238644.605485761	170632.762160721	143768.444768262	174183.26613613	186797.904650743	118188.260541137	165268.980286937	119335.873164461	150182.580254651	153712.202969609	228779.749571563	154713.453232278	120234.645301733	128046.004554469	168431.165146271	218410.27936488	226573.963953352	144506.155086481	166219.677321172	217488.021358984	157962.267715388	144367.609441312	168414.71937106	238219.306593871	141668.693520899	132956.345816713	115997.627085857	159923.153397341	219774.025186406	174583.581613866	221301.240709452	152724.106822191	180843.876229535	194824.843470438	107930.03537645	117261.40558858	160558.873919592	88054.476009333	107383.785787622	180152.544859971	229361.451959044	197579.639698495	179954.544857556	140741.43941853	178146.419385706	186842.46946499	116675.463851989	141051.562587336	113074.200383216	114199.311578584	178984.524500146	154971.217163896	108247.791186217	109371.710172935	118411.552208087	101117.56420741	146492.326089405	149445.10470048	152229.111702675	124344.681755271	211328.084803797	171071.210744685	129291.0248391	163642.101880484	252674.212206064	100809.160254162	151336.148260995	175909.571460798	206247.53827058	137599.725908918	143100.193254545	130425.52738283	147650.612992694	154542.789003721	97745.4766513371	108172.104582971	132513.555522624	202109.061011723	142241.984764268	137554.486072688	151028.102032312	229238.593331267	172368.900625056	129112.435383992	130828.415668664	148471.323916813	183649.390486071	214916.300222685	99139.2080516315	141154.279810865	116027.739286625	155476.916586151	187204.933124446	228430.046679139	160873.42492653	195345.075290884	145347.324061749	128216.319770354	123742.760842568	129672.444600467	193136.282927789	208757.149685875	239016.880841138	187222.681862427	183875.070499399	179459.714760884	175748.892066796	232169.847884796	152904.859748219	122119.677964856	99356.5003965384	142226.709504337	153473.925936792	167947.127778932	264383.860082666	198188.158722511	220109.166667988	164340.883177724	138164.322412892	181788.809621362	184617.346593252	299417.606116609	214088.822371581	262080.66406048	262639.482656937	264346.927723567	128933.463586131	209594.949079107	139980.667216138	266945.434396814	224104.162250261	190119.428488067	192972.808108008	227753.728626508	222937.783091835	211636.377376406	225901.985022436	189831.938341378	220993.54452623	197205.937776749	160327.425356492	292412.992660434	194031.615745591	220737.071217707	344344.011528641	261379.090943076	180816.750062587	156356.514666782	147305.303264263	168201.649619293	188766.077447754	160674.508077887	185353.456077178	199681.597965133	211762.10830931	204061.740644634	259267.00816973	184213.849857572	169558.212467996	184390.716074232	221889.045613078	159581.908399663	221922.866316128	238479.887845897	150727.083772286	209187.954089411	170287.640853261	127689.800802365	125967.346640164	115678.706521836	194162.829949163	781119.734651418	198585.405895407	200549.388493031	223884.495773217	155665.55371011	184506.185782585	210486.86905149	194992.7962179	164574.676761166	186690.576813798	182624.490883354	176702.946731599	209482.720375493	251676.197585997	234806.467913643	172528.540375095	152147.598969003	155170.152766119	142004.212693394	115533.811909115	136622.809581255
+"764.4631"	"[PC(32:4)+K][PE(35:4)+K]"	""	" Fragment[48] insource(choline)"	0	135556.544016876	0	0	129878.701733697	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	132402.281824385	0	0	106587.713827582	0	0	0	0	0	122053.684267031	113263.110863503	0	0	0	147011.374847823	0	0	0	0	0	0	0	150044.597376929	0	124579.861627648	0	0	115019.818160115	0	0	135462.945220858	145052.416967982	0	0	0	0	0	0	0	0	0	103652.52680944	0	0	0	100947.104306704	0	0	0	0	0	0	0	0	115585.816093013	0	0	92047.3614026416	0	0	0	0	0	0	0	0	100642.983913126	115879.373746667	0	0	0	0	144809.924195539	0	0	0	0	114492.262358254	137794.198354731	112413.324298609	0	162486.284947807	0	0	146481.231271745	0	0	0	0	0	0	0	0	138086.40993666	0	99705.2020016068	0	0	140833.967615024	0	99997.294847459	96378.6640388509	0	0	106229.253051667	129929.284100748	107890.494555114	0	0	100733.541934347	0	0	0	92998.4281453753	103326.809532049	0	135902.052627759	0	0	102885.686216179	0	98508.41751928	96426.8891135739	0	0	0	0	0	0	0	0	0	0	0	0	127502.899544679	0	160317.951100282	0	0	0	0	0	0	0	0	219360.448934177	118604.326167111	0	135212.927905134	110767.856456172	0	0	0	0	0	0	0	115401.298376606	137676.885642564	0	0	0	0	0	0	113873.579551285	156287.751709806	0	113831.933914002	140372.342325193	0	98506.2070845333	0	0	0	0	0	128202.5619159	0	0	0	0	0	0	85526.3021281331	124698.350910625	0	164281.473369766	116225.23602755	103957.089243401	122935.089675509	0	109391.459885427	0	0	136693.369025804	0	0	110458.516738791	0	0	0	0	0	0	0	125125.671588035	0	0	180135.525004659	96880.821514035	0	0	137472.033607475	118419.081684342	103903.149436082	0	123492.640205808	140832.204498756	0	105800.260429622	0	96290.0877946553	0	0	0	0	0	0	0	138547.148970355	0	0	0	109884.041329203	0	142758.459015181	0	137550.081957579	0	0	0	0	119774.214226798	0	0	0	0	159671.516881284	106434.468836945	0	125712.890808633	0	0	0	0	88343.376804309	0	0	0	0	130690.388432786	0	93668.3196558601	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	107119.730860991	0	0	0	0	0	134864.695880727	0	115346.508385977	0	0	0	0	0	0	0	174986.151903595	0	0	0	0	0	115831.927351622	0	0	0	0	0	109042.061273868	0	0	0	0	0	105472.509906829	0	0	142747.869986228	99126.7394846908	113566.957712929	0	0	128628.564101991	0	0	0	0	0	110709.348309949	0	0	0	115138.367256131	0	114079.502954843	0	0	121257.728570125	0	0	0	111716.003391667	99704.5298915395	0	0	0	0	0	0	0	140912.112202213	0	0	106995.771256857	0	0	0	127184.50683902	0	110025.203032126	112094.443050072	101128.225085709	0	0	0	99616.1983070707	111830.130938931	0	0	125093.997014155	0	0	157374.713865751	0	0	100532.779324142	130555.697050535	156596.973377371	153202.051571423	0	0	0	0	0	0	135922.629578555	0	155472.413975504	0	142305.27244915	0	101419.034921232	108458.906087307	0	0	0	0	0	156654.861760682	0	0	0	0	0	0	0	0
+"764.4692"	"[PC(32:4)+K][PE(35:4)+K]"	""	" Fragment[49] insource(choline)"	188556.959136316	331560.227423748	178149.195221746	201108.502941378	259473.412177305	136311.072991818	185518.08342917	208496.313054584	193553.537209749	175481.65244236	182843.517696046	253435.710991336	149246.626097333	193687.434674446	191000.276723961	235516.09044726	167067.422366665	182086.915616192	158971.679787834	206817.991246912	216477.727168145	125807.95646981	0	129460.901392362	0	204348.29642688	0	121898.250461639	148443.401178348	307899.59567959	203266.678882548	267921.451611483	328394.22129049	260242.362321098	220314.269542858	198368.834974486	242452.158097701	160613.998931386	220200.690226174	218203.684283063	0	214644.636144227	159168.722313876	280818.236775131	238566.105821942	162117.732998256	180809.163713781	200785.606787044	100525.136848132	0	174031.349410519	311817.943714137	243101.440839927	293152.137979509	272826.52615061	259093.813705989	253112.577592018	153100.94702704	181020.34352347	302897.206162436	334009.511652325	215500.374352209	108207.312377169	237947.210610584	200504.877952416	270504.779072877	190298.481579255	169491.888637721	141560.804235224	108576.723370992	226970.028728365	206253.587619741	216701.156317258	151766.020361808	281863.751104353	151485.110369984	147887.276932059	137569.116990737	201579.147535136	205839.554987587	250286.101486762	170105.50790898	139772.428811468	230238.058447014	124933.781300297	134020.077559252	283953.667164313	147003.555094572	233670.432895699	162825.791375364	189099.994935352	138683.399963042	179186.329368286	225411.916071971	109722.868357869	258835.950206322	230990.772527956	199743.240606184	154821.54010031	226237.244785457	146755.820494182	325813.639624047	220309.029867383	226494.599867236	192875.720714368	216636.195580169	249512.256455049	288306.221370855	263826.435639538	216473.757540672	361919.520843287	191317.659835616	198113.842220866	346634.464705891	250090.976573117	243077.672305404	182106.238232398	152556.659434481	164387.070892325	137205.81175293	0	122159.74002517	269273.4475021	231227.433265486	292616.742568386	139309.816255145	199512.15501657	318234.635350807	229100.38213384	264210.951564975	338397.726404267	233792.518128966	241549.592314267	275562.31912019	284057.214673865	236447.42377748	208689.441669116	117137.516235183	204215.111427546	205564.290228986	186435.638119631	180871.0324713	148715.609014092	230030.804813989	208137.339470611	249476.214678397	244715.929340718	169412.025343355	271213.081863081	262257.374746997	252392.281953231	282120.436677173	167995.443572265	219213.819095559	252185.494408896	267216.107424352	237745.713535349	221693.181090632	160102.635027829	147991.591686903	123405.733573516	0	180037.100817734	131400.404989161	253412.451686625	211666.194533869	373747.209712313	198947.89626088	149459.665334032	213233.350464017	196614.210882541	0	146735.707783569	98240.9255152183	228001.586166784	495095.973737138	326844.331784615	207019.131938768	337097.555154597	247434.208147136	187304.1049089	168908.345183276	218222.877177198	135228.269809685	229903.505289478	256763.335991787	188474.775525886	304165.132389806	306860.734558215	151767.310531202	249462.868865385	187353.617010371	119668.301002244	220634.597746183	192479.969514421	247533.133451542	343085.329110557	263372.089640137	295839.949403779	318071.850467697	227209.190834447	297648.64061645	279581.220839963	0	106404.493876065	199954.576755488	255730.570607905	303900.974857897	264911.952890883	269192.808876369	144647.376456935	141708.720607853	171155.599609231	108931.602638023	246831.530562942	173583.979531751	189693.57564033	338293.628987238	261984.758675433	246256.800432295	283839.638963466	294892.682000996	376502.383099803	232920.748731867	213151.579391559	280341.091066381	263834.910935964	313885.169936487	202363.465681622	219935.653730666	158763.046577312	183331.939628714	212746.163962812	259289.29170229	0	227014.325003542	250616.604772825	224487.165865067	231462.653826704	345809.347725158	207641.848707752	238577.995422489	206283.296224024	331095.370214104	284166.584652998	258741.863013227	270736.803161318	253662.713086786	346483.007226324	224613.286462528	253494.336624125	127063.586124844	267202.470859776	160544.422425579	193690.86689286	197438.300454565	178048.332075622	226209.163644724	285595.745817274	222258.375298122	340031.837630973	175655.130910844	185363.368720413	211694.140421431	258475.854450491	206062.2295166	314722.854484101	264299.746193867	304654.405378437	223651.576934828	191021.051056046	0	195928.732490827	198115.204673894	212426.609448943	133949.756774532	212629.48433517	240861.510540576	379349.042353788	333430.503856261	225193.659122796	279291.410296394	229968.659223236	203566.172602733	146419.685122108	115352.662635491	167654.562030977	132201.552212339	120084.761408399	157473.744622341	253060.300582716	294232.03458967	254329.281078596	229556.078072473	227140.963121666	0	0	0	152843.322916181	270085.677102254	173289.217405191	189641.752808762	159951.093730564	106293.290194546	192179.271427078	0	187611.09563213	0	136968.836345047	29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+"765.4701"	""	""	" Fragment[51] 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+"766.4912"	""	""	" Fragment[56] insource(choline)"	998515.21698383	974692.115908773	1007402.47528971	871591.8045298	892075.452827485	850333.424907791	779746.2861224	948267.950030987	927152.264369553	1060501.46130825	813766.877680626	906101.758216419	994058.886494047	949358.05717002	1051276.12932826	1100200.0484006	915157.849623337	804265.97111943	799816.074342549	900135.53766134	833351.468642527	757069.006266159	659507.879874619	635731.217297184	823450.883220623	810139.870633568	697662.323649888	839980.797208579	1248614.52746557	891001.802527622	1137663.49963338	1117577.52486395	1269219.7507177	1214510.35102794	904922.139237676	1001101.3266428	857023.194198021	1060814.70296439	972045.904676952	1086291.72810392	1120552.93380707	1133980.82689088	787193.822396829	828860.570469389	758171.729010274	787851.499596642	751437.552790612	860227.61689044	864923.498348867	821631.633927194	1068687.37077393	1141918.09820627	909219.321322426	917867.924006335	1043825.10921666	1178395.14981828	988547.546456905	934000.705928581	881735.698965384	1033005.39630697	1159067.34669691	1176465.25079032	907043.627174976	991111.98979135	1077761.38915197	1051385.91621543	883410.562751026	906336.169379677	652029.252530672	755514.075120192	1131770.95622049	960686.819681171	1362103.45848472	739725.743621054	1026155.84983789	855300.610321712	933894.423292403	1068211.17571944	866761.167852343	855164.278923665	914753.645819442	836571.659768474	855106.039896527	1002264.58757937	919857.311277137	968028.698305889	927826.65048275	909189.476549323	1074838.55972198	998250.119197104	823621.471331776	870744.218174842	631870.865572716	1054666.42922864	990992.174558472	1018357.07345672	760778.696618306	1111254.11091138	808703.584419429	1054972.34911527	982526.524120031	1215426.9546769	974242.578215039	1117346.48826649	982879.266208904	915951.650525324	1075048.92991835	953506.836092378	932693.697464576	965743.520288772	904913.691222886	1000769.19689491	1058044.6080163	1024098.52214255	1212576.61827548	699618.777361458	929527.567042738	905514.299754434	929496.652252184	651264.543482252	720810.734945173	898429.767874605	912520.117280558	960448.651372111	1226020.74299577	967760.144745736	1137213.20526	1133694.86299317	898199.896426907	1207356.65450834	1040693.20305723	991236.938705656	985348.352591603	959795.107668274	1001620.70872135	1110234.22674133	808754.826821422	770083.107820192	752935.207546768	955227.177550724	760984.771022989	887383.808417177	798168.008813663	805364.442518673	1114274.09023465	1033085.38255965	1061605.28368818	1091771.53049579	988722.62860387	907579.121601112	916425.312873711	1040870.10333229	1191908.4993059	1080081.03620386	961160.461644224	1086027.30941936	929520.832277829	953862.376942555	782716.643585885	773910.614700236	877912.353911422	650209.272816906	823454.044388882	761875.492284166	1035466.33101459	1149736.52555327	1077641.83642447	1115574.67817641	660812.450385461	802463.408345629	844263.971741794	684177.583240298	905666.832389555	854076.138295957	1025159.75342108	1274664.60168781	972953.62705911	860248.410818075	1176455.12016571	1016939.62608782	945978.766195262	981778.156245601	778883.115070531	791079.079239734	972519.540451878	959566.934426588	1021684.34547609	1232884.20571091	1114727.36525206	693088.539781526	912711.29544246	866301.260525231	551363.883861461	812043.818951666	954378.422783767	1070723.98835178	1237554.88763623	1212853.28960811	1211105.74314488	796842.80679842	1018997.03680817	1208533.99585453	1123864.56342943	784133.189452939	699021.232870988	1117788.59371631	783562.375873033	1197787.73728684	1118178.14397067	865147.889514569	753195.266045704	865517.646358503	763380.472017142	575612.596412593	1277785.27086853	907576.322310869	871454.210204456	1094182.75969537	952169.414031709	1379002.16576796	1006703.63714781	1190657.95997363	1041339.85958806	1070300.62489332	1041617.2088239	1138436.29711262	959758.147530601	1136146.00048826	793794.389834284	1003806.18529964	977680.034713493	1086935.5337041	920257.117717137	752086.526244443	762305.524899093	930170.71183145	1093141.8165841	953478.406077519	1033706.48367181	1033921.44191334	1245926.74193309	1100702.8703127	1190008.03668977	1070887.25519123	1077912.13183536	833596.209808606	969732.066869225	946724.46354307	1206169.73566527	1064171.5672013	1011691.31538043	861637.350815798	880760.961134425	804627.856400876	862142.804045081	917582.849210507	860221.346729788	1045735.78082119	1332146.01182988	903984.93201117	1045868.92528956	1182783.75748551	865635.027214089	1012476.25072332	1107213.8212931	1208567.3297886	1002300.0414352	894213.307722203	1057649.17463507	1034698.54708126	854476.53556859	926147.798752613	785211.852430313	935979.921632805	823859.115334932	824973.34503065	822059.67051256	863230.988528722	1045904.20467942	1141640.27401735	811918.232953776	944282.569152027	891700.368264634	801310.373715445	829066.20616482	900137.387712404	893632.882321044	702660.815732334	1108222.90441335	936401.560168336	1053485.19024488	723836.120577464	888257.564812556	944008.430191838	1008408.69364193	753791.953327389	785606.442645933	798310.035570408	778273.50178723	1008380.92824118	928426.214946318	1035960.87601092	884111.5458895	780283.172929945	953249.130820555	736537.35334866	808969.827975817	911709.428057665	906073.069567632	942207.036855528	1182954.81051761	936734.197942084	798090.151194383	683404.538024486	768560.370571807	1070094.46878229	749396.815211056	1046234.95405148	818830.826635024	615971.10449779	878650.19165293	1099112.24051506	851701.463600284	1154026.28356032	837022.581474053	654949.906477979	958249.932943863	972079.94612551	1055062.36289608	1156806.47634356	1291282.43751639	1093752.49487289	892191.008959893	907832.321308986	823039.647493981	1088453.89978001	852341.270119673	1080447.99031489	937535.032166254	758703.029554731	967575.826528153	884096.11953507	960917.052621581	1128415.61309212	956124.116435036	955036.08991742	959109.607960686	982910.502986623	1074574.22708492	1220143.43552298	1002392.89841996	1104575.74517827	959205.843597082	934001.592779164	1034880.90844396	1175335.90022577	1010570.05391181	838626.292936145	900467.788877115	939721.465317909	875673.884633445	985537.37540283	1106570.29520245	1125528.34249128	908546.663265778	1060203.41963503	932720.991424255	951062.305609511	1183904.56728302	812096.006172226	947518.995127353	984715.130934911	1029257.49123182	1025629.51255576	1036248.06268982	1044764.50989122	1128151.98756814	1016749.85643541	1004241.20452603	1124440.01167204	1062260.67631236	960652.517642173	1065533.09648943	1045070.06311679	1137994.21490621	1137270.41035263	987512.09137692	901088.115551718	903241.462914957	1006933.49207495	1335606.02443441	1138027.5219848	1165491.54099385	1191573.73711222	1181959.89642221	1004767.8161786	1067000.94542723	925656.538416605	1133858.68069539	1043621.08158497	1040076.85627963	1037415.40985647	1233251.26499338	1123686.63942616	1074272.09631836	1114721.3419709	999612.198267456	1050928.76043782	1017796.01595434	1199639.95172444	1060025.75906173	1237260.80650425	1162289.45941002	821944.848018984	931886.520320011	796628.097226268	973559.259222946	1107624.08447245	1014873.10683358	1218029.4227036	756513.699595654	1172601.8202442	837505.653152754	1044256.07620691	1099908.92098839	1223858.0902937	823423.310031097	1081144.50690469	938439.391367255	856056.304223155	872249.752319408	1052458.82086795	1158546.87916777	1106098.97239962	1122100.19316589	954399.508090986	1014205.61086173	930446.982492839	964390.134676264	849371.6412622	728780.76476177
+"766.5417"	"[PC(33:2)+Na][PC(35:5)+H][PE(38:5)+H][PE(36:2)+Na]"	""	" Fragment[58] insource(choline)"	124871.64715312	248626.291944126	184267.643854286	123697.790699907	198294.871996507	263938.857048625	216545.348997763	141351.541195889	0	0	139493.36642255	207509.838840575	117476.114061005	146416.64132764	222684.379311676	193128.404364316	348498.840955821	457755.677628832	258855.115903711	166455.370991818	138867.304719238	176132.603249691	327357.191853915	284503.345623569	353762.95672172	254483.737074433	215023.706025073	182860.120898805	207824.495198787	0	0	134709.591886549	154264.159811051	128141.740522056	0	126813.857955055	220826.542507008	224865.272742706	165556.704656685	159995.085404552	136681.258856219	192732.184734604	218752.75156208	377710.377740277	266271.413301702	154328.27247544	295192.849026142	327818.944880633	256732.287700519	388029.529661432	267123.829537576	223773.119490191	159974.193889049	146052.568487134	152530.863923404	0	0	171832.287070893	135459.180690154	152066.530304227	141137.048079	138718.235746691	0	179567.955592574	138754.097779506	163207.844667186	163684.45331176	313267.820236275	364792.308270108	211910.812142432	372745.294984242	310334.371076924	159544.804654596	0	105483.648504322	0	0	0	0	157791.16447042	0	158260.571038498	0	0	139980.248648931	103735.840439656	130887.629309838	154243.672316939	162552.381571139	201793.614994097	236556.213746901	173852.317524287	162248.468843406	184800.954926775	231101.26729827	236594.142818164	180678.795240976	182191.129595636	208746.131867571	222281.506999276	0	188461.569062454	0	0	133470.109687668	104757.83063595	140512.606569558	158028.680559867	146313.667897261	106367.182923319	121577.666864632	114404.328491994	111828.229827657	147693.2391293	236363.724610693	268273.822151853	310297.855172148	321794.670843689	440882.519382424	176723.071912282	310187.272310131	344668.876071493	156520.490401646	144743.71056911	173733.853626432	142059.292724951	128390.280079387	193261.419087254	0	161593.318531898	185172.8562927	151600.553363798	116523.689698479	149423.885772427	119651.780969934	0	252425.986617106	231956.043766032	323090.041469349	224394.703264764	232301.314990496	183157.377102807	198561.564395481	215132.434937323	0	0	178925.370206405	280721.155429472	164128.58240664	139519.533185907	0	160479.221376513	171127.407350819	126171.885782051	120726.891742139	0	177700.559238454	0	155291.728823018	246762.635702916	277215.983175431	199513.731186411	412607.664408996	219758.850621558	133388.240926198	141266.442670385	0	129012.524306162	259166.005952335	248810.80939019	271991.917879972	207296.598275371	168931.725317183	0	0	124491.816722651	164572.220122895	192183.896103516	161626.923082851	0	183117.29235515	285908.440959199	0	290150.297107768	367109.588445178	237114.739017502	0	0	162056.172393384	132087.562890055	244268.161146317	286328.778721758	226340.134852928	139159.171567746	158194.352704574	170803.059652646	146388.981889603	109637.214650711	0	130643.146753719	129190.090151762	96449.1781094159	104540.67582021	0	171836.126459617	157342.835246152	0	105743.352947198	111389.718640282	134110.4322672	183468.116143794	198891.190787142	156236.442603288	0	166735.30325348	0	0	111872.358586984	111993.686411409	125828.189442542	0	0	140694.795030413	149189.189446126	175130.65872839	263241.597204716	145665.652199368	175521.506371505	0	137947.785916183	197410.391678187	268991.478683567	231276.733249822	146874.355101603	208479.517906672	141079.901921143	169307.574939102	135837.916756872	136565.209559636	132532.860766888	148038.8627781	124008.665940622	112404.23760057	115354.470166936	110565.014295757	0	127680.807008615	142419.826810198	137658.068120065	162860.808184046	170843.096086897	192246.825674315	192900.731573696	146642.277217203	263099.436690952	235832.048048373	107825.633616538	146064.736090002	126008.89246672	176394.219180351	117972.878419462	188946.942477607	195474.951493636	189142.240023064	150072.70606255	178202.916689464	204739.582296925	222229.266073201	0	145395.324108423	169653.699212115	263352.222439872	255189.323016394	0	159284.804057805	122129.774722577	275679.191558456	150871.992604405	0	137684.737176423	134346.747087549	170206.24790853	248365.655869388	184737.505096401	226057.421689655	251152.139269478	268023.231340651	235441.69443987	246439.928022424	237063.513729263	202310.207292641	239302.343365553	327741.146604007	359827.348616232	0	194000.865258973	285030.160930505	208758.41469662	259502.992781671	143380.472480677	117145.234806138	144736.725383018	152776.593721826	295349.591120338	418597.980631089	229748.470395536	425741.586467125	351898.723270158	399111.991144261	184154.780054239	146057.807342638	368982.599315403	401406.507351922	346654.732049907	253525.20086652	193708.697456586	226954.201091263	158654.193884128	160806.791449836	0	214507.042021079	156375.186540337	171158.627222862	187667.060887521	247181.838246868	264932.147067807	238337.68594042	410018.999633814	305778.121702456	157437.887163346	191142.083354775	226754.164118267	203004.777386412	205846.969391874	221077.105079234	194149.359612777	204936.244810461	278970.651344669	274940.160475249	155668.86887925	299290.406678386	0	125490.888031731	158929.818992227	286586.449518364	235111.270932307	369126.353663998	173131.653731431	141253.798056693	0	177581.405150655	140833.146443237	111537.590977713	157234.329331111	184828.314700315	0	112591.041855626	201650.480990621	362792.040918859	337880.612238671	393531.424340213	230301.34995882	111415.772286885	123179.511635785	104060.877809866	303327.938105716	121375.240254165	293871.704322983	107874.446793264	193412.040240342	0	138200.466697013	113890.976160809	0	130982.23726389	127333.570326809	153459.550033878	113005.580084647	106701.446883152	179378.982004996	148278.904429206	124510.413307449	183530.679112097	114653.601626811	0	0	106385.981690974	125175.366141383	183653.963233539	121707.086501872	132160.221195455	130912.000279087	141073.801615237	94778.792545892	100123.975093919	138498.404062215	0	114135.638793122	141685.416161928	0	0	116815.110728241	113843.740543725	0	169326.868681606	0	0	149839.189959329	124597.993383623	142797.684620944	0	140336.779853263	219196.333384096	0	0	109897.530892984	296064.293999497	346975.984429273	219531.532747201	232656.06169917	0	0	120642.035822299	123857.953371275	216998.782848389	205695.159680813	130569.347769167	132169.581184089	160718.463780789	184569.440349368	107530.800153014	0	0	0	119420.899740905	0	219476.543512034	225711.060023465	133076.651651054	406193.674391254	228036.744985191
+"766.5497"	""	" [27][M]"	" Fragment[59] insource(choline)"	259463.881937783	571482.953146693	469165.972221358	337762.704757868	516604.870080547	651408.430905786	427088.709728122	383937.587961398	236454.466669445	258627.57886703	314894.244650427	474204.252563342	310732.539793807	334002.632305155	508078.192859629	471674.485560105	790198.721385944	1005113.53898891	607731.757362224	459265.100926963	340342.953539989	524783.290714737	718331.689151554	692532.617387706	831043.430045172	637715.829569384	533807.506850198	416794.667793615	537144.532405549	253357.765349114	283277.281997005	348806.444936108	337123.246782571	283182.192409217	289269.725191208	318931.694347093	487592.575796795	528447.759722259	438603.671857378	383522.002154602	360343.152785516	407957.551648547	571246.009588264	897306.786390123	591489.543167709	432843.06305892	663532.872769095	850446.782136506	641096.558406693	836883.72761789	706977.152107838	459011.392102742	337739.925501415	314581.892903864	333875.807423162	183147.072521743	218225.699821429	403410.462389592	308317.193405248	408159.08368198	346473.67534805	327538.83298928	240863.421880127	351281.046927835	396323.14455318	438479.516793445	391752.22470055	760228.140945149	894317.359373472	631773.098480677	950570.129928545	679348.306291732	414856.858413479	274521.39940953	298805.654770186	327395.503156222	223117.870731945	258528.572264222	260871.852875477	402537.066674981	237118.758241625	302537.911473211	273925.61741564	260099.230957299	373846.048104314	312239.965585274	340916.383418231	301077.6399077	297617.097907086	545577.349132609	580332.183185767	434740.33534318	464573.7326934	493628.675035509	556576.311632712	530290.754669913	456104.444924147	466441.234745266	506534.798342171	563531.251198788	311004.050986472	386481.780040198	261095.764312357	225684.93271215	396628.149640191	332342.204174576	349911.883091668	295271.077051498	300844.861500888	286456.846631683	322877.886861314	284583.204593126	345995.673192183	397196.815726779	526384.770794748	741088.769402336	747133.671478773	713805.141255249	948148.644670339	385305.333376846	756696.109698493	739344.712127371	401635.541753416	382197.242828429	345459.273744423	326785.75113951	388248.166998665	418609.724073956	173185.131616811	346913.356143889	376032.922700446	312683.266254919	332195.2728399	337199.931334836	257601.771946513	264889.595204419	635040.261122445	456787.463517842	717580.768556484	545524.823505843	550271.1814374	523374.835876257	479825.983447629	476049.901170832	308573.972143604	215852.925363825	369795.533062225	628210.558381043	485680.72510714	345073.171875242	247735.298770014	389947.234833952	385159.298226572	325526.114631904	318204.843536706	221426.390992955	414256.802998945	254277.877749971	440953.951267318	606095.202658575	740907.61837789	463620.662794166	941871.137272379	545574.361629638	382572.392347062	345909.10000665	238141.826433482	295045.460727097	679929.423946818	723136.198945355	667448.879083653	519766.46710288	459627.405322789	333284.771870803	282954.381862172	301894.008373789	381159.877721901	324182.825888542	327964.218549219	231493.894060581	413563.381510081	777267.341987493	296360.384200776	677434.707002314	767026.165198239	554584.616574363	258531.244545703	258352.388307417	426186.217564431	340400.448988229	567685.454019087	696239.386128176	520684.049524583	358359.722624842	423303.107978881	389791.280727228	335690.344723796	312311.514155836	170567.564956055	401041.876209623	266894.999073459	284310.220570068	309061.419502088	355672.019705854	432729.120467715	395849.259501101	236460.890650053	289162.324632867	283781.292912008	334990.580094566	442915.549781724	490103.357354284	383448.394193509	253597.145344701	441058.248044027	250724.477050323	138285.176691763	279244.6169647	213422.045748621	312417.785681245	225558.255761467	237543.882447557	352640.694177239	338105.033558357	423235.308790399	530952.310128992	383400.731860643	328879.123999916	172004.975843556	351300.690481789	421177.943424707	643525.369664469	587067.247746639	368310.733523641	497937.292778407	397201.521108798	357043.46153372	239419.611613655	317031.94043459	313980.081651236	368800.611136427	319752.016754262	309571.367240412	299356.021576088	258377.788287858	254576.826838124	355612.425450373	296912.091095919	316541.166034879	400180.356373692	455775.253521457	548315.103097584	460012.872716508	443160.978522175	628436.810331548	558373.487263176	331236.804797174	307810.294866521	330600.145070853	332534.906299589	332653.335861922	453310.306744673	489487.420272028	472726.712348372	390092.467015166	408017.890999876	488200.580703927	498452.464968212	274063.750801742	352006.422753341	372457.966229903	551723.615905177	643114.790408683	273070.73214743	462256.348026916	304707.815206154	659437.223092297	467537.033276744	316409.155842426	321967.649631667	352052.046980726	425288.857364056	639068.619000962	514271.222040382	521972.999937898	611347.864918454	677900.668236891	656429.584567932	594548.509420607	562401.853915464	447261.784951592	552347.988365736	774277.336669879	855981.476958338	438557.216132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+"766.5577"	""	""	" Fragment[60] 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+"766.5641"	""	" [28][M]"	" Fragment[17] insource(water) Fragment[61] 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+"782.581"	""	" [34][M]"	" Fragment[59] 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+"782.5872"	""	""	" Fragment[60] insource(PE-C2H5N)"	174756.821797823	0	92451.2869981427	111075.010387171	179968.057830756	0	108806.560625657	154916.856999677	113899.914443588	0	0	0	0	115291.180980949	102414.029529494	160996.099602398	0	0	137138.159536395	162150.307346473	0	136710.081251124	0	0	0	0	111858.060259353	136172.489645708	121315.565427037	0	114568.690682923	116758.176555435	116172.680655891	0	135149.005137404	123675.84525033	155346.94987906	164926.264126373	137310.977573183	0	0	0	154354.147661488	114717.857196735	102283.4133531	0	128990.350431099	0	108590.494546043	0	0	122757.845858175	156978.186675685	0	0	150175.033070165	124981.324042098	0	0	0	0	0	116492.524828104	124550.931075862	0	0	115943.711618906	89035.1916955436	177633.306990894	107371.1106732	112066.057394727	173375.019471096	0	118275.652580204	105028.408943231	152280.874323104	0	0	0	111399.327704055	142065.765099315	132154.597811899	0	0	167672.687502474	115974.634260777	118713.437860292	0	0	126811.52294232	144443.251793918	136278.090420936	0	194978.83626851	0	0	154342.930418032	0	143331.493583336	0	0	0	106202.177872843	0	170495.697957107	0	135129.335417056	215050.640965709	172731.595520348	168911.372428682	120358.831391268	150038.65698383	138073.292784822	169504.985068157	0	0	120091.655762467	116814.72558371	0	0	119719.755157802	115109.875806804	164739.32225063	0	0	0	148521.008854746	152618.850366303	129944.926794387	0	112488.232377894	125945.677824475	97603.8459109903	138443.996568495	0	105333.436848839	0	100270.16727884	0	125283.703625928	136353.60964236	97643.0238249655	0	0	116547.981942966	0	152928.371822923	149812.598045904	144086.299880605	196672.701809795	164534.838819013	90423.4368073003	134972.976949054	145604.068411857	143929.522807709	134992.002405706	105905.487876828	125119.460246358	91201.9678324104	137002.865001469	115324.495380621	157252.532344582	0	0	0	109218.396377836	102314.958022516	110376.960570921	135572.564754963	119066.621612154	139412.524167706	133111.182026937	123653.166885607	165978.776784315	152149.272748347	106347.749643897	118752.389069595	0	0	166309.288207967	162821.204827693	0	134022.411787425	0	0	0	201001.856826495	0	157779.090727405	131261.538487581	0	93415.4869118053	0	164517.341428455	0	107053.638344699	0	127819.437039965	157269.665561401	0	0	0	146379.734802864	124390.471712761	107127.618553296	126288.352145787	142083.044458599	148764.23276794	121084.364508195	104569.097136714	184694.117613221	110895.581303663	123663.712303773	131249.874618759	94884.9512063025	0	222312.733609965	104425.767787027	104028.58500461	158974.740943821	173405.787629979	0	140230.270912739	127236.845460656	100062.569469405	106165.814359137	154439.093889235	0	127129.601444543	111625.444875637	143062.646094272	0	122467.555286415	112283.46724659	110663.164176261	148445.948258678	132786.721869126	120761.494258641	147778.80441424	140672.953677569	0	0	0	132510.350155785	172204.004062401	159640.78302265	107520.919899453	181980.25943741	0	145914.253224857	189213.82641613	0	0	139044.068207884	0	126391.594287906	0	171329.867711031	0	0	149126.556731783	0	112766.665315146	160648.453933573	98017.1102716536	0	112709.548209972	118884.051904524	185765.440829515	162082.603641481	0	124821.584885095	147143.436939304	145628.617284868	148384.400892619	137945.149147088	0	195881.264290144	163734.114168425	111262.215867434	105388.458596171	0	0	0	0	0	96316.094564475	140361.258943969	162851.525913277	205960.544483878	150864.096834897	115168.230385522	120241.70510865	142536.962713057	155525.259435594	128230.2229573	129391.278220616	0	0	140048.682995867	110670.243824361	143118.084670096	90957.8523553889	0	0	0	125331.354386655	0	0	0	135455.949289984	99289.5572233743	96908.8273344619	117366.737547113	0	0	0	123127.579530069	158708.727880201	115416.299241182	0	106238.441907717	140718.225328757	112882.120852678	0	111081.87052364	0	107571.477989334	0	113036.236825469	0	106825.308825581	156374.465553853	109621.828320714	129036.339347325	147735.832174976	0	0	0	0	101385.334834243	0	135485.906326224	102853.650410317	119549.807879522	107174.423712545	0	0	198262.419361455	157081.571886645	132693.161507059	0	94165.447146466	104148.78260224	0	0	142241.346381086	163198.20485664	0	0	107667.925416047	147651.284561179	181327.818384563	125541.585070321	148615.81719007	195482.197671465	143412.779316365	92140.5239212365	150307.003190118	0	137310.352583575	125654.181915834	121225.444110635	0	131106.415979604	103915.918155793	156224.166169129	164920.354428848	149514.230969276	149156.54673679	88973.5435257303	129255.307558624	0	161250.50338994	121127.962345737	120318.857333605	136918.608877375	175426.993299914	179990.581997674	0	112966.71013616	134686.022996206	142487.47318555	119588.515390329	84059.3368116342	170161.075898699	216990.229103321	0	171294.313856088	105144.145501775	160531.022863909	130173.848395621	145525.578475676	0	125452.118830683	106337.614908534	152944.292439172	133510.491432341	127397.93796516	117662.320992661	165269.349755312	109214.768632823	138537.421727643	133916.831865887	185662.772241854	181287.568680458	0	81757.8620666386	0	164271.488500285	888664.348984705	201251.951481439	139537.007297818	131954.013970642	188518.567628922	95292.7320520345	163082.870399311	130309.200640972	149415.795457377	174965.514075006	142234.76217582	136924.407097559	120647.250747573	0	124261.375400096	103850.817351635	167897.848355915	0	126178.31042929	99677.0448315777	221639.137453591
+"784.5864"	"[PC(34:0)+Na][PC(36:3)+H][PE(37:0)+Na][PE(39:3)+H]"	" [36][M]"	" Precursor[18] Fragment[69] insource(choline)"	606680.993852686	312959.800236195	282295.257828625	299766.997834394	362359.102159069	168950.012091564	365665.800933499	434370.707089481	390743.988692063	414989.077265661	466209.265433557	418482.758930482	443737.145444556	347445.753748426	263394.995419389	383090.956749372	131103.3802967	117703.551126483	185153.511964398	275605.805555479	542629.410083672	329989.245795899	179254.407507647	426082.337540688	258678.883921512	367262.974707145	449179.516838558	265921.333814668	259526.516688682	344292.367048871	357754.468504807	316776.660462909	507155.75186865	423916.113640844	508149.380723718	519268.678676689	545693.038473132	397702.394566261	250032.70450928	323851.224304253	400423.970782345	282032.586524832	210458.565693168	341763.335626369	372037.197055776	391498.755431793	424835.950502903	309995.925175758	248878.395646841	247245.611514646	237892.427407606	511437.934213488	450672.035284562	501747.524039961	304415.014553957	342073.986676085	395935.338124993	302157.158052878	418051.660061501	275789.46591584	306903.697102822	303502.7172903	480985.992268014	503338.15822233	316129.525730344	341593.045913473	503320.05553555	226548.351946505	289687.362480764	307496.021366977	169039.22226936	289227.070045536	364105.211482684	348997.602787028	306870.022505306	544532.133298925	429946.714250103	457987.897876548	286253.698525965	446321.336373047	496360.657194238	415410.843306505	448049.224310137	332553.708464286	439977.874320346	474710.167198633	548984.028498128	412968.403075342	426847.370726497	341046.662168414	181768.169370214	245066.891584139	122161.032812166	475043.64226577	232398.904405335	189163.546749504	384660.525858172	419211.295512929	316723.926012782	235976.184821526	524778.52421618	368126.430471741	312250.185208238	304554.637047779	300692.620169249	421101.780282698	468494.592649941	753583.436395642	305834.668880977	339917.22267939	411868.311192861	497755.240746092	213023.44787729	191399.127163616	339532.150903473	282060.899875915	136376.970365254	192795.810172188	210829.503731491	243374.579319757	232163.836728959	270423.917524862	279999.620275147	198067.901047447	154441.621893235	430161.437661808	490719.414660416	420214.264943614	507711.650033228	351302.651141421	455177.195462129	382824.524975563	476356.681920258	297569.764836622	527214.336708853	501347.444591973	182397.716106516	262751.929394858	225165.526665084	316598.490253125	262146.882475573	227705.174523388	146981.691726289	215576.243649969	430507.127705424	354550.912971013	426154.851204414	327115.91130007	408666.796638225	361833.230473448	483091.772606611	379733.613014735	285475.844651132	438075.963526723	355231.48178424	375500.612234144	340788.736245749	190312.276069779	311854.049878287	221464.08483064	271892.025790556	407340.51334219	236198.963451232	243241.891120932	293808.788052216	456545.848934609	553938.080962786	335790.924573576	191963.146396693	205270.79008335	304194.045945531	287634.2214397	270696.678038217	416070.318531975	325180.843406573	324448.848752803	585416.291164639	492856.012020121	433505.410849421	314477.279576017	439517.575246818	249584.464798657	171593.329921335	159565.140111826	168948.738238168	346643.485282744	337403.917678372	461011.104240958	295442.901375577	290085.920244401	391849.894734174	244884.946388676	282293.121891314	330231.361967128	290463.637516177	307139.373987148	375046.308184808	440653.854381807	422799.803496486	463573.398582284	512326.495715039	353532.952772566	401542.555333026	204902.402229764	187908.113445001	252548.152094474	453940.696557665	393475.708333491	313365.695923042	427148.185595537	356274.425208977	268764.594931321	352602.82925877	183200.622178152	216666.314578568	342429.049919645	824121.276147794	454556.893831935	290612.104615685	398371.948029581	675345.818172391	539702.876523093	381552.562148398	411306.154537424	325999.128024207	317736.841987022	405365.695558905	361049.043049323	521658.547126817	344934.666002908	215748.786148144	219366.150217816	197046.644804968	483084.141631434	211150.324381741	348046.42572967	506641.200477086	548174.674232181	432241.172211685	463774.39523183	317193.651826285	360166.400018497	261048.09909163	276648.416590638	504741.754023679	464407.427793484	357835.866485741	393713.103777536	460621.148913924	431754.270553644	459824.245145346	272377.24735466	258374.309973742	284798.162256975	367558.647432984	339940.077628845	332759.753030554	469921.617865987	361598.68365758	425202.247343795	379423.368507363	245474.442821818	525109.060643754	532005.185794512	339307.567295869	246359.026440187	386116.795985433	386591.810841773	498099.490185579	480635.838772036	410923.04846866	418209.494823532	291202.41762379	407368.543443084	294422.406998511	360751.789063845	309109.595884142	662067.020512218	387069.222007195	302065.534334224	362204.625276685	188122.855120482	139902.96359728	213632.363491916	194093.517657531	257437.093703819	182369.898610038	256215.861736385	411675.84764213	458871.884352897	444945.475241679	295668.219178816	276167.37710409	298247.671146073	371674.75749098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+"786.6121"	""	""	" Fragment[96] insource(phosphoethanolamine)"	929730.55334758	481446.778764353	639886.537183873	707015.239557967	663087.788841976	450812.580007044	626256.158533787	957787.996854649	722167.99857692	575485.065959924	597393.002207032	562702.028420999	552385.360523161	648956.880646104	523102.264897881	689077.685508631	475925.270253966	393628.66847785	770400.730537972	684225.507559053	763246.985031623	795999.72725759	569250.518489318	730483.191302903	424111.786906489	556409.216887091	740107.258986505	635515.749472138	783271.568085159	656091.577179614	715801.046913167	610753.372415499	747307.651024221	747426.814074603	836819.22286526	751638.219341366	904777.937137787	666303.980888932	648547.597340359	705660.517492687	751118.165506218	584706.304693945	574331.903327689	599823.320423227	540354.649859553	656084.33390548	703825.715175296	598709.868226457	529451.946284841	459199.66459684	703995.974568521	780969.016053137	834342.125943677	835974.887241187	475250.697801375	652618.026174812	713265.4472797	656401.934379282	476257.649391869	610436.56818145	643999.383272829	706790.167954321	639214.231214238	822551.571541739	651413.669050226	685871.4756143	653672.230194914	479039.891554186	780434.100462027	696986.193759804	520986.162089659	662001.251410065	779262.721861477	872348.02942003	830962.042927699	668688.143421753	799616.54632828	633245.350687597	718342.034119767	774308.138806141	791798.503121669	733935.126524872	794758.723373801	560069.987651766	822308.991532111	680673.532939979	733018.296975592	630320.177432889	741144.639796853	660842.064675698	591204.494976449	473389.033871688	592839.14386075	885068.108558893	625818.267090893	620971.009650797	698436.27775126	653210.684222377	742786.934816949	470880.325557981	926071.738927786	692307.940624111	601896.052193352	523141.544961886	544609.895680272	705896.150947576	700310.771651049	983184.811522115	716475.857999093	778915.837794368	715408.103219111	764180.031290915	708925.377389022	615394.574480024	680853.432191958	588209.896039103	540622.008040699	516591.876404507	490982.593872617	501129.442827276	630873.61748179	472239.765443708	792402.312649854	687366.371737113	374409.264694645	625249.28057851	719191.098334001	842496.618436917	1001574.87129531	691518.858512451	650555.43972664	763767.645131511	656841.331872688	740884.689516445	890614.171980297	607502.882362542	450198.924846046	429176.877755318	448145.81869039	465340.490764209	549140.94589944	458505.92555213	345937.14408819	523577.161499463	735467.947965577	563167.326362173	600269.641032905	836170.646637221	707913.724100889	879839.786926188	912319.868070735	646374.473364223	727518.734266515	835066.934771005	865727.553607879	590191.285915556	607571.501903592	708770.831809942	705729.798014873	639482.843796715	552422.174344113	630629.180217217	649873.309835753	684970.464922055	779117.218475652	780265.441570672	729384.985131409	741483.457187395	435458.474360529	472365.303926759	670998.087024693	564620.510651303	809402.039339398	1025226.58426212	876663.436521103	587995.875975424	749471.098934188	605730.698712909	743465.463845224	692227.888755059	1020337.53077561	508013.333357486	451244.598930038	472602.553313125	498103.432334139	663113.052648337	742705.09760723	703704.408623767	616484.83719081	736542.902525009	696483.321429107	610480.969998356	429009.125982904	872197.534356791	579143.885367522	624432.610476651	508559.244426889	581071.3957984	886403.945806766	901029.447187252	817967.590954704	725788.842370872	703313.63622773	480667.723862805	437337.620114875	520831.02027935	1066966.06995326	634118.660492041	717811.283806371	697561.622868735	586864.503197788	553343.132432363	517693.747525841	672357.023331644	521735.656709986	670541.583523085	1167092.27994396	918015.944633146	721654.976983853	681426.097768086	1165930.43068758	656577.701978956	745572.1317171	682346.719467427	609508.282416078	845881.845495967	797730.653929345	558023.993616583	688825.191475528	606174.101432321	656044.892823157	584425.602453359	486560.528732068	567978.788989305	476636.179108903	949889.785620385	901432.193354848	979906.218789298	840097.813016233	628976.853051721	642995.538403789	726492.586918348	563122.775421255	636239.089158209	838534.693203058	859225.074997984	641357.721813164	721081.422417283	760667.677269084	764471.167852296	851799.468035636	783305.837619134	645850.694870024	532636.149818602	491072.380382079	614189.295549813	628779.940732601	841172.398048016	671345.830396637	547970.133124449	919526.444474128	596888.459277609	1065773.52919967	911017.820538223	653099.777522549	596534.743508818	687258.836331214	775917.721598515	762190.284333523	762096.236310622	979140.980223513	800482.281093556	640495.669717959	713762.666223722	696757.03753216	683873.425608057	455846.350495529	952372.808792691	602980.798195574	676640.682117756	669612.170681712	555629.491050549	590497.303572844	409955.801430784	403066.32469525	433709.040132893	501478.351942085	682056.093836852	845815.658638158	1154526.72960538	708871.223014377	499495.551559581	527442.175643026	467296.685693822	724351.736967896	866020.185705843	496624.113693666	451723.764274095	411870.557949111	664244.017990599	559822.148137849	622743.32474357	476669.491624819	501019.137011489	448914.365288216	526457.482039534	541321.190231537	381427.745521769	493039.740156614	751231.815723001	895458.302548537	617915.028064472	478091.075179165	531265.144941802	672536.709669435	578082.798642811	618959.374474795	492517.745673294	607287.88312651	702743.278316203	977898.911136805	564987.947186779	743290.103014633	729668.694808658	529090.068180426	580005.844176249	562946.952724254	511090.971560118	571110.563491616	870718.140345194	732332.207291064	585532.165321645	665484.357025241	684591.784747017	633232.741650884	576647.698482071	449379.202040045	541525.778671865	493310.482257088	594189.26829193	505256.333840398	753246.961765456	479163.184769568	855499.332546738	682835.642758241	394293.772389307	419742.720523668	385148.708999867	1034918.78536795	1073119.77254339	605332.271965695	588826.22662021	796439.045378753	657691.740706862	463576.064004178	710429.809882852	615283.506004243	761561.632821816	466403.900695047	511385.202653833	578109.897213376	841634.488590329	1037026.73782736	626539.171360046	831430.088906964	784763.228246229	649541.561097334	491496.407899836	687494.379586053	727484.787092749	775014.236170649	569360.516597588	778219.958249356	591232.662622378	586186.910126759	715213.181992293	755667.932216494	884715.642268823	856237.015734568	756974.963067112	702052.958587854	799941.81897152	647558.744943882	888063.099468376	697515.525735392	690593.210433806	780960.002858348	790879.163679282	961067.471834466	804081.16215183	757247.489431221	684576.041377664	922057.870786183	781957.77334017	557696.199258939	942003.07919231	1207786.37959181	690883.407104636	757321.484297954	509534.353601952	761027.482234747	681556.268967681	740482.540663574	450865.157326143	720328.918255873	746419.755213537	487863.415598021	697526.223859698	574171.646913752	618413.367748831	730647.822311083	659310.222083234	784738.940004291	902369.530040643	1078121.19355327	848081.356097635	380677.284332882	442041.424659886	645445.848423725	966951.436584454	1681310.36899892	918732.602925156	914642.671025126	667341.973301896	1077000.19159295	558595.574823887	776053.424587848	679585.839804071	787501.96441167	637489.598409046	868302.61869632	830884.368790338	634277.960126997	708875.564954253	830985.145540275	538216.085581467	657320.068280652	473876.645162897	681181.596720855	534392.49863672	837935.376313812
+"786.6186"	""	""	" Fragment[97] 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+"789.5041"	""	""	" Fragment[78] 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+"792.572"	"[PS(36:0)+H]"	""	" Fragment[67] insource(PE-C2H5N) Fragment[85] 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+"792.5786"	"[PS(36:0)+H]"	" [47][M]"	" Fragment[86] insource(choline) Fragment[98] 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28446219	107994.860372734	239462.175788901	249091.816266102	128197.732193291	188556.364443275	246647.495289084	305834.452962095	127228.108552659	169958.207653875	200756.570916183	182698.702497325	114282.300075503	130847.830558596	140769.439422178	92474.2430004928	137184.111923515	260172.010942317	167297.832428313	161425.389740971	152790.320821019	176157.166192833	148539.67766938	196459.212621866	199581.106052328	175475.117229004	208868.942604672	121058.138731358	97731.0519456228	109619.909150834	145049.121449516	153690.317620945	173919.708262519	132001.198817871	151826.368540669	150945.419519791	157110.254035563	236272.318097388	162168.641919496	204895.272903566	238486.769943979	235329.02567361	195768.856241856	115583.184147516	196448.887259691	173123.630793253	106071.660089002	130037.579846522	182194.607238784	191947.028068702	220680.021511044	123377.24367671	112066.825259862	156216.796729455	133794.592011283	177805.254905826	241357.503943556	251502.721149319	194857.26191584	220040.458827592	115644.18946661	183429.68687007	133141.209271204	201118.484386576	124721.891281251	109346.313787137	172093.642576272	123342.1093414	115914.431622252	199127.172506567	142707.615364525	116268.433555551	209586.236411355	232538.826617696	143749.183249724	132964.191364827	159526.508569439	180681.039400245	106394.111361328	125059.730875746	137063.311351414	126641.635393559	189501.487975661	193519.973514388	217785.984278423	198123.303587576	100664.437734094	241224.226967747	106645.25194373	114655.969318614	129397.223136945	106897.486640305	180974.556607034	94343.6923358492	115450.010396233	167681.249354525	140694.372591084	186499.610913587	188408.396830831	117722.322352879	113730.074428965	137399.421221366	246174.842523141	194135.543850706	225050.889624271	210743.791124282	246143.368328482	183211.360818209	196562.90109716	200051.960898682	119490.570869032	135522.995777804	259069.560266122	0	200539.633598736	176978.510642106	234983.666258783	227867.029881111	226222.81609767	0	241242.56991072	183727.636954139	225515.568162451	202724.713309439	207533.5814866	107632.754142829	127363.645860509	140621.269228878	118854.267600967	154702.732091206	104853.856748271	102747.446625664	192950.204983958	186450.063755271	90354.0167157143	154929.349207849	202638.625335068	234738.127390382	274680.651004574	250570.165267738
+"793.5615"	"[SM(38:3)+K]"	""	" Fragment[87] 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+"794.5059"	"[PC(34:3)+K][PE(37:3)+K]"	" [48][M]"	" Precursor[20] Fragment[39] 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+"794.5145"	"[PC(34:3)+K][PE(37:3)+K]"	" [49][M]"	" Precursor[21] Fragment[40] insource(water)"	523257.438912265	505038.602804192	358884.593149433	276482.426305575	391069.269998592	212748.106266906	257477.092041251	397952.110399119	612137.734791109	623704.885691373	607736.158137128	662287.750361992	565588.537682075	680441.576923038	504269.275766385	319886.547889859	239618.575653543	265882.012596894	384533.914466806	366887.830894705	572364.909078988	332397.616444265	254023.244981837	247542.72664848	201458.222718955	208730.965085092	149880.841285001	213576.521595261	298874.594405148	654011.688690022	596950.649631693	647140.136251524	599482.120647366	634875.153327059	589859.71238261	568468.27644463	416697.174996559	382210.229513946	505009.630684839	415466.110805387	394074.931602059	464706.342839007	251648.120860402	253658.971457343	203383.305829006	250263.183525476	118300.932096437	187077.43278286	148342.363648681	351749.417338495	457320.069246413	449430.397320881	513220.879528645	607231.584277278	574147.83707534	513099.422835126	605636.560484939	688105.65943982	567710.712239348	523324.536919131	579177.272765893	582551.932016107	550193.811011167	569302.299052823	445357.570054119	691686.980180534	469985.980326473	262301.931301292	184307.237516903	151296.052004177	282765.34281842	250193.479643488	516886.664973767	482568.289298599	510176.030573884	565913.402749096	609585.169162764	608283.83832353	414281.379704271	513762.025015196	696943.474062894	600372.761876355	547621.49204117	760170.634287097	565585.425032771	648709.76067394	586909.476442763	661789.315466285	562611.856275518	442597.475265619	287014.429157847	299013.351247857	273988.650681118	370985.937358017	361356.205217469	351980.453315483	485303.831720578	467586.373332305	422089.203404525	545286.700517701	500133.585356153	735562.841326235	657056.625329447	510721.318856013	582165.279645626	629883.281259867	652833.796753599	586087.38601313	528477.41420153	618295.391314702	483032.22507901	514434.10170629	369495.077360923	635960.655168043	489791.550300228	153950.485639134	313081.898378811	250704.763562447	275423.480235801	229655.087821309	210773.298298153	272079.099827977	426899.674623533	627062.075674371	655300.679353206	478354.99614138	393911.695984556	701650.303474466	639617.918906239	716768.555781893	819173.511233238	602322.171666255	651413.192942824	710746.658232006	652281.394177969	472454.66538094	450693.479381278	225300.392702015	197107.552012258	226457.509840729	184521.748866508	208661.66493476	286312.648432348	466142.939382157	542236.848745502	575584.508900995	755435.352507859	425390.420392848	420454.24586844	551880.206235808	617921.582860298	571276.996076811	493295.167535855	523454.079238475	608807.964268512	530053.356396171	740337.299104944	604113.36592327	322825.657695413	342838.356543683	283038.530732354	271235.550078621	173329.035685811	258553.771966867	521714.427927048	563556.135287428	598569.495617345	598693.636850939	256829.246347736	220971.14201465	304515.651118674	235613.070550103	233229.761365707	460542.607970892	619619.698613766	796332.952276241	684225.790313698	738532.681853856	662987.875783836	572903.347694447	449468.017672427	447827.750716444	309524.994428136	179300.504706477	338121.617952632	540849.05987133	598627.775211001	633633.477089781	574547.342256377	316277.737977635	190642.102750692	180367.858283215	229826.072796039	390893.95422388	594782.231701637	647846.222124313	676829.558555798	609803.464628787	699392.836248123	720741.405587508	777066.97101225	611669.273523326	657772.574772344	219637.56740711	199922.212525474	316016.003011729	530942.61178791	684143.487469389	683192.908147068	549799.120333431	258349.532441141	248420.656200006	238773.359045784	144086.120187467	485033.764821724	514215.766651903	567330.412848875	671901.90895301	606274.10032756	649985.26237526	650607.553876365	696793.684291297	728601.471708126	712039.044857876	513849.66107179	382605.949728841	504869.866119503	633247.89559051	639126.845547606	639207.555480582	559850.687550312	429435.760766772	193317.034615551	243436.709041441	278008.355323221	221883.596058916	519563.812804779	533040.430671294	715005.364409397	512257.642151577	557715.27914376	649699.374236911	624819.520821383	643572.124869962	557266.955331651	445249.081741138	714859.413043693	724744.920069339	625677.506204151	561829.421495825	477333.241827184	369180.184596674	371848.005423201	218788.604124536	229233.512301423	264387.316354036	381142.209629133	700124.424826659	589042.435083804	764469.968930589	467517.593662336	352350.893223165	417266.513177318	467633.483924585	563698.044435216	581731.83056106	595589.173259288	622370.456542089	637106.27468521	605356.268891835	594711.642706093	364286.353207745	225228.012597405	656898.688576916	278295.810417907	215537.344821707	198455.855074069	525500.738182799	687656.371067296	841641.902049719	359030.752028649	366815.162648399	159823.752514522	239407.822427157	256699.138563863	322103.541703663	285959.211183258	226580.439437232	294780.409611759	398276.359588301	706900.470668025	489876.282384374	260443.867658582	201932.217096549	443878.128773064	314331.101806096	187851.47239736	179739.709986963	253705.468129161	408757.649408944	620210.870419601	546524.352671929	279788.371663124	219120.50618965	203633.93293538	187507.186023664	250666.132282082	176058.730013392	271305.370429784	498634.695694342	353219.37321809	283389.943930188	273799.471171479	155764.738218013	182167.935365133	413828.213325348	220714.739340018	220650.443150522	247963.649829326	283604.022821207	604088.846651329	607810.084949982	406121.584136272	273390.044340536	263089.952466459	109104.071774397	211368.667978594	229697.89749147	326880.848331442	483475.01785652	714657.494975488	674817.510255639	432709.927929187	407167.783616826	489060.914269729	607749.672197385	307198.812337447	240643.239518681	250056.369979739	233606.832810136	290137.012511998	634634.370053168	513102.422292144	401384.257025409	228147.97320562	220436.786856956	216315.854860977	352217.01940269	417142.666559362	363861.042902194	505871.913172674	566675.729777038	624545.89825556	484142.466506546	619005.349782098	647432.860366286	742884.974079567	263831.337808965	228015.236256129	200417.24296576	335886.148714375	430956.459507378	470779.971872036	664785.754358826	574803.616580279	354821.00772525	394157.462814025	306995.123831387	410583.896654473	610034.479515191	557956.550905958	576586.383947048	658408.857404669	716324.058067353	607787.593675741	531620.954659789	595942.59084584	656405.290668225	649340.004057654	477644.125105304	546404.533235933	503516.770296659	520827.255518627	687818.83804178	702998.39143969	543941.801018356	638918.595707822	584245.882894957	459503.246677903	470475.329889686	613410.268162492	563006.937035187	614040.008850777	661878.695638816	654538.923193828	469348.749355508	365272.316628036	554484.419629929	725823.845204227	453837.245725666	610656.720246048	669368.896966712	559921.530590208	616236.52519296	639990.430752744	653856.995160978	703487.420153881	621355.347793474	550102.232627908	518003.799554824	597385.048297693	623847.552827117	479587.457912988	577457.30763331	484808.417229978	612094.498390584	314529.677195816	274648.683204097	243923.977835744	406735.793604314	744525.502196209	542563.877172021	615909.949762345	587829.191791145	296247.885596202	405872.575261904	484011.328767486	665715.057250367	488707.853618615	267399.588414191	475578.379526955	522544.644903281	591763.879761574	776635.921428245	692513.127223181	550529.182813334	362283.032792017	266094.141680235	252386.447721481	283995.592966779	245909.986979424
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+"794.5864"	""	""	" Fragment[88] insource(choline)"	218108.639688308	349311.945543929	293261.530021328	173834.824012286	241859.864523774	264814.292016991	351922.623769774	215884.87277353	122642.760461082	152718.975698983	127790.3993945	141370.678595283	150423.98882482	139236.621573998	207202.682525571	239729.951430688	210740.873419053	388011.614266109	268616.686601348	187576.122688857	275367.919819133	304753.095974446	383049.742478948	268122.684973964	284764.876284102	350392.334472045	201094.230155371	283786.109342145	176481.594434055	123792.330687607	169398.172525195	172592.5965647	310670.69447415	302134.948599549	112455.272877459	126554.006015989	244740.04092942	269657.258651257	314764.570202964	167701.817022047	141657.934276126	269760.807436538	469965.300294665	339012.629087719	275486.073250329	138889.514436496	236795.240656881	251094.494902867	304552.778512727	250919.462315705	345610.414676405	0	158118.132664753	132680.811766697	143223.909552048	120798.519996437	165061.969376075	223386.926786508	146613.710228767	170221.981929103	132679.973551709	225138.333290017	0	248636.02498612	241983.58345241	148098.906850306	186866.318772174	306316.28727511	343325.753884132	323862.905841924	440733.954004458	277606.404519995	303686.637292605	175695.376889683	133355.117142857	134945.791782704	137861.533428875	202771.327711275	185426.909678289	165642.429521265	154700.595675696	165011.242812442	278585.267434863	0	107173.066620794	0	0	0	222714.207057953	284295.232681967	194355.937063613	255502.124136725	240252.688195043	253664.494481839	305484.489667436	346651.670286021	281037.021136069	180010.972397696	153003.005066116	291050.999725351	213355.313903845	228944.115082955	176179.125620213	150671.330557129	179420.634834612	183164.930538014	174001.140682645	0	206105.154518235	186471.390297164	114984.778291434	145731.483652315	156716.51060852	182121.894606462	167393.967453923	362243.7760137	298332.950499429	377722.980511292	349078.726240247	168795.802247212	397115.269012077	386498.158167262	127209.095051665	162356.991052366	157468.315280838	235011.716496714	263725.381882067	130554.969813162	135535.657835072	190826.099188935	199446.850726263	159542.991989976	112993.503871863	134116.547492653	176835.005249765	109839.514689773	318736.202417926	140409.909103478	294489.398755989	261892.610372878	138466.51229714	228898.262361541	327162.561064585	235755.109732938	211232.551146338	141415.755190525	128955.391499323	411763.534046495	268770.338303595	0	89050.5887219622	143373.341304978	135450.971516274	182104.494312904	114891.310571926	231969.88160847	250013.975192412	144246.951027136	230920.779380874	419405.43713094	290448.979266597	141360.722480375	346515.613053478	342496.188871129	299630.594338147	129658.742435009	209807.254467503	209104.203154334	385126.181853522	335978.302332859	394652.238996654	256857.085110897	174780.381393522	182543.171918235	222297.902246972	193117.406032989	281640.361103946	111959.559125511	109565.165606343	132919.121002269	140690.219434183	315951.613608652	139910.126823993	290017.714057259	318385.272850658	310178.512477406	231187.333242243	208533.324136873	168923.300533059	139820.138698466	222266.748734174	277248.550237121	240284.518095832	186641.891585659	187273.253156225	159136.668474219	104235.67589672	138980.20346432	0	196857.693753455	157458.441481511	117950.648261663	184979.564699775	106117.579358581	214514.273339555	261046.056860405	171729.950771393	148428.096188075	0	197569.187059634	199279.259190475	237466.304104418	146039.096812335	120679.537887466	197934.160458273	212572.173961141	0	209681.804304188	91253.2878267439	262059.71419082	142306.023277409	151466.939199535	108307.378648569	148511.994668041	116848.182729773	217798.516063879	146167.628116478	198748.733016465	134053.190690067	159703.936664256	266635.621747459	334918.43929998	343543.957273562	114007.264819954	223917.748367691	200291.197707042	0	0	143538.073346457	189997.066378233	0	204183.344355837	186604.860849867	160535.394666062	235953.047524815	125875.904213811	126682.428579846	135433.765100054	0	135624.83460372	200326.034625002	307456.422825466	230670.777668133	244364.287962948	203689.356021649	291480.562564903	228578.336922559	165138.947543478	125070.750315926	151670.537476395	110794.955733757	254970.819814277	220258.158474722	263365.381986246	187622.261947968	221736.435998608	337794.701100113	157105.559743722	136422.783437195	154082.642802392	146229.791372361	212221.334182767	346699.861686576	205837.297295851	151897.359992192	141596.13843123	383297.998640916	0	197339.183648688	161852.155939564	162431.468286756	206368.979186468	178713.543433497	413864.292182051	157824.282767121	307953.306574441	252434.147639843	342099.61859872	317294.652100707	219720.87944204	273167.868945493	321625.887812413	225950.597711021	421768.859062089	280301.473491066	322974.915623343	282553.064791638	245374.905909385	335114.314054811	221426.385894431	144030.718661899	200304.688251508	219080.537695883	380067.188451897	343982.765042302	296637.550240869	327048.188667031	569223.533582453	426677.627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+"794.5929"	""	""	" Fragment[89] 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Precursor[27]"	2103322.84756978	2576180.91165305	2974840.96596169	2647023.44465442	2501912.95568106	3569002.86805869	3115262.38318719	2079217.59067128	2724960.76727394	2211549.01659884	2331635.60718704	2324810.26390137	2297460.97901678	2106964.17985302	2213976.1119879	2869593.3741044	3432009.26638376	3690426.12800718	3023756.04143447	2321000.22819198	2680500.89066608	2916903.78563851	3697118.51296962	4070381.57534692	3804958.65935037	3656327.20852508	4345765.02636889	3765537.39428855	2559222.61455908	2482261.63683186	2307613.31251538	2476384.20896586	2078985.87332765	2600823.89604736	2203917.66842628	2202735.11083705	2128776.82518115	2473133.56528445	2284734.03371034	2490270.04184113	2426807.49340637	2414722.73649037	3847849.59438447	3931768.63481782	3855410.20970553	3780477.07447837	4214086.90643738	4127394.13494867	3946940.57648059	3600515.56910494	2795704.70368142	2034494.71946429	2138960.75020862	2247590.84771581	2573671.67463128	2182993.06953367	2379001.04101287	2467508.41381405	2442507.11889318	2328668.65943616	2102831.81011784	2389684.34234076	2417730.64419521	2534373.35999987	2829586.51752043	2857706.92085928	2749663.44608953	3548518.75587143	3704805.38712777	4248742.21229556	4556467.84459954	3816219.91306773	2133930.31642889	2448346.56672395	2644899.44507991	2243019.29187454	2367384.79367845	2049812.07863478	2547921.39464693	2426034.91320356	2607802.35702201	2726269.82610262	2574610.73283065	2185902.77029725	2198092.11250643	1991852.20747539	2423710.17575192	2394032.83140706	2254406.27478904	2868966.76031755	3635774.459808	3474793.5886386	3407246.21690809	2537871.38474381	2665359.75964864	3220979.40480629	2437825.76825185	2461937.70569998	2957320.97949552	2767723.03104903	2049536.99342492	2470741.48693956	2331529.23152321	2465664.79559973	2456207.24419937	2320496.04525381	2176488.14089368	2190337.12311724	2274993.4058009	2306130.97128291	2288892.63018657	2338487.84816773	2492435.33007172	2330336.39501288	2534091.11031271	3613981.93857632	3667421.65162532	3446208.73798762	3838941.25168034	3917665.07537759	3896409.37797567	3068863.51494749	2302201.11302057	2330302.00390997	2046273.15300153	2593127.38996354	2562376.00980654	1971775.30826318	2244385.05748892	2448574.28065215	2270991.16243978	2226188.37360376	1988743.46565543	2326832.77911036	2123012.00159471	2345515.0044457	2831064.4177864	3642390.26122766	4008623.5730034	4589194.64819562	4259835.27383868	4058392.28486953	3661297.71296574	2545093.47830085	2194196.32755612	2290922.88908242	2218893.63295423	3137413.6836904	2697890.94545837	2213752.68182314	2074594.1957604	2436933.94389629	2541416.94151604	2292301.99746503	2267473.77580765	2290535.97878894	2304121.66264268	2475364.56144148	2388298.60645923	3223726.07270925	3750042.18362063	4135911.3450081	3645248.02041658	3169729.45719368	2388439.37101777	2253928.03854134	2308512.86513267	2422217.06008019	4115286.56384722	4037803.75716394	3160020.96348862	4246312.30714693	3421785.98372885	2315448.4902471	2511066.8893812	2445678.14160461	2564865.42996058	2504568.00429163	1917834.38155046	1988842.05923299	2146370.12282917	3238875.29347399	4011759.23126684	3687653.87866499	3142830.05015471	2626972.26720439	2137277.20956692	2379475.26791179	2789180.50847828	3776792.82269747	4306239.06282614	4428388.03470741	4295236.29168012	2942960.76230715	2585897.54463709	2470544.73627741	2249257.36391274	2512007.11113321	2570734.68552071	2664464.00425054	2221174.99812176	2036567.24143644	2399070.65579132	3977099.38064589	3779595.16134538	3171771.29500708	2074692.12352809	2313464.40079518	2572473.46565573	2140117.58524318	3465730.64858442	4281100.40134154	4521910.98607548	3890727.42649166	2755071.54052629	2445409.76517163	1894628.35929821	2291709.68368441	2274765.27578083	2209099.10454581	1935846.49434033	2302758.1406647	1960049.32970573	2237822.38501328	2466125.13004378	2294141.34245024	2076119.70540464	2186981.51914622	2193301.1872062	2068849.50974489	2249432.89295015	3038686.03602607	3932899.48777923	4423454.16450484	4106259.10417776	2745140.6722813	2244763.86334589	2271940.07739868	2462960.40185184	2362270.29576287	2372978.18295274	2243570.50913847	2472206.11518757	2228556.59241304	2065469.63695578	2270015.02679944	2202622.10233077	2341523.02958038	2329428.10115745	2117800.88152336	2042742.75662803	2740486.64213206	2779480.30934469	3939555.35061527	4361334.48544414	3937712.53505895	2632714.44669835	2117259.01909543	2053690.70100998	2299178.19545024	2462723.48655662	2667344.01500732	2513792.11678723	2479948.56576233	2083345.63007178	2254948.43021058	2358951.79074386	2474732.36700257	1955327.51753083	2057921.47959081	2165495.77506738	2602679.81629306	3933359.38156918	2226154.41845118	3709842.40991692	4054330.8834362	4287564.90715085	3135285.32464976	2411772.19353587	1991518.94894198	2220564.88139166	3000728.51334501	3606437.6256164	4010442.54289293	3466026.07743446	3366734.56239537	3682711.20035863	3558748.42023065	3649883.83748539	2332747.30756262	2182873.15664795	2704646.94998943	3768972.29128828	3404367.74824205	236629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+"798.5557"	""	" [56][M]"	" 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+"800.6093"	"[PE(40:2)+H]"	""	" Precursor[34]"	127526.945549014	170774.567849796	0	146830.254626058	158328.637536672	0	163493.472575798	118008.060833222	134464.479384567	170365.26857676	121029.039129991	0	146205.444266246	0	160180.744250269	156833.610990064	129086.21221348	0	177230.566030831	159410.538220284	211385.501718865	0	0	0	107687.787135029	0	0	0	119404.302525873	225533.09726811	177995.787055944	197503.731507948	152400.801384924	128976.0443099	152134.631878346	148657.788734564	244107.274084828	118853.494182985	138522.82030276	101378.200777608	0	116881.179635998	103553.000860753	0	0	0	0	89149.5646477616	112390.121451438	0	154378.018511825	200418.575508122	174843.912602088	148534.213781144	160756.504597661	129983.448408618	167398.042652845	0	128515.747800639	163809.638815914	125397.873078719	0	141203.84186431	0	102985.466613395	0	0	121393.294825384	136551.806305735	0	122019.136064078	144036.908150761	0	132370.678535358	161642.77068626	167954.10594187	157005.264029292	134071.723503755	0	125892.411113586	157269.297798574	222406.340102364	0	136505.336173695	0	136912.813284747	133909.9786264	0	148496.107971927	0	0	93524.6345075205	0	139015.270020225	118082.67693874	0	208391.882557797	180876.990276943	0	179016.560293539	158082.825864076	151747.260190012	0	221184.45651818	159427.073957845	0	157637.930059038	126523.114388677	0	0	0	129707.525673607	145866.682838343	148470.248088086	134742.984710183	0	0	0	118569.621911989	0	137445.095632779	0	128967.717569524	119808.679784882	124985.352587347	195236.873871607	166048.441521209	168914.292848284	222454.172752508	0	0	136319.750151941	0	149446.301087891	132896.943157996	199818.718875319	119462.299392624	0	0	0	0	0	105851.456065788	102405.192698611	0	138232.28103918	125424.500573464	0	105560.894667807	107290.999425332	130736.155071364	101863.3486243	123221.725469606	147691.515542953	114371.485960755	151427.106273231	0	145018.773913438	183591.629328765	148262.876307334	0	0	0	163836.53951872	0	120612.565691129	122260.294489773	137719.629195978	118859.381728735	0	128618.7898658	0	0	164975.401652658	149807.556600876	93701.5030847537	0	166073.095782392	168257.354249797	124373.797744464	162390.99662951	0	0	145328.460853691	117383.196797847	121781.553191971	0	130638.448062036	159132.475686395	153057.380664825	111423.736304395	0	0	0	127699.763692988	0	110128.923546024	0	171148.288982105	130244.039843134	131407.527337857	116828.327759902	125988.566083371	0	0	0	0	96712.5460394247	108815.20909314	184737.727179008	0	129353.095745695	0	0	87151.0631896485	99232.2184423462	146835.853235392	109297.635283185	172543.346228476	108464.289509094	147760.797677025	158092.886906607	144097.736784849	134376.198339554	125207.650870924	124865.39094017	147307.161200607	141836.206214764	166900.878146042	164164.805777317	189337.347431809	110274.416554417	0	0	135545.829123863	126056.797137954	0	142520.741568256	194577.108351333	111586.68622071	163050.212096268	157747.148081573	179112.124885545	103285.546668864	120718.135347378	126881.854160909	105120.326389167	175556.314267564	0	115251.248298741	145923.116960717	0	122151.371250548	0	0	0	158991.911632849	162472.830874821	128459.747264755	135607.156269342	198027.980815003	107327.624911392	0	109570.325746591	168906.348391011	168259.904326988	143784.899766687	181058.764220236	147118.508801235	0	202996.894042348	0	118293.364692376	110078.19177831	0	0	0	0	0	126016.866977437	0	196468.197602447	0	107542.765908834	154992.033452104	117084.196083655	129767.181712754	120393.489475495	138564.126877825	160718.247009001	104169.903309163	0	0	0	0	0	115144.713955067	118547.630291256	118947.378864254	164748.451078511	110007.461580117	0	107387.525238623	109819.532570745	0	0	0	154460.413574755	112714.959395297	135642.410957263	102959.508348991	164506.838311644	0	0	0	0	0	0	0	0	112652.808038316	131705.874176294	128621.309547011	152188.117778432	0	0	126154.912091065	0	126611.3260973	110832.357146162	169590.469435914	151877.72161205	106401.941347458	127290.584674605	0	145299.937994848	0	138380.286783186	118105.149385666	0	108419.962550764	0	0	138264.331696574	128010.211463912	0	0	130062.396350975	113201.424388711	148608.760467934	0	133903.675925309	141521.818030315	150252.572813215	130149.623305893	0	115970.101594294	0	0	0	0	0	124040.472140984	170054.800688933	168695.257375724	159404.82926482	150565.30163235	89032.6569568329	130466.406717793	143642.444076562	163126.633943506	143077.956438502	154215.647196942	0	0	102359.86636934	106652.730207198	0	0	112247.193982493	127946.650274524	0	0	0	0	0	165074.948605759	0	152329.367995907	121687.519511703	0	213322.388896892	204240.007250687	138213.474115955	82317.7914974921	121147.776286484	0	134807.59509547	214274.865486	127002.025291119	0	0	125403.98384699	0	136366.509883914	131186.501797173	135242.695608873	0	138546.656691638	128066.715476275	170383.127693304	0	136167.787830837	152349.609864823	135724.501489453	0	0	0	0	163934.888702639	0	180486.131078259	119054.684843338	169485.497400661	108328.463200205	107808.486539768	0	106594.141064372	0	0	146312.654322877	117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+"800.6159"	"[PE(40:2)+H]"	""	" Precursor[35] Fragment[69] insource(PE-C2H5N)"	277960.5232015	318816.113057128	138664.785941064	310364.775830917	312573.143765297	181029.038336017	290998.172016279	285505.983362134	297109.021314867	320507.970535691	246150.159880726	178077.997940895	311312.874093821	258644.90825459	321345.083459803	298372.184207831	212320.496649161	122466.873328541	375563.126784229	321738.479163935	468650.029124309	179317.301801147	186676.088970464	150972.622240915	190253.516619451	173963.474771249	199355.800769934	168412.659106205	259720.024156635	376549.495378908	340405.937368788	418762.750790112	316925.245859496	270666.709441982	298946.127022752	331913.732450991	448533.379529555	265978.136407944	309310.123646524	227487.119254195	212964.307012142	268879.775453097	233086.453895014	175483.474957358	213237.997943326	230528.421969198	163039.77994295	198197.311668488	271333.692744838	176279.709006579	345540.722359934	403369.210306034	325321.929563583	345875.001107462	386449.813847126	300812.38714282	334994.571702173	260140.006942736	291700.056359944	388414.122965359	281991.340050796	287455.192849928	331021.007417031	229983.865736237	233244.739450448	163395.146667675	239864.836759616	295054.573651301	237936.808304254	207636.047275263	226444.547129063	304841.012115279	243343.158501236	285624.241840856	329144.856539715	313983.329325723	335013.97252096	295140.321512061	231495.677935902	254407.261010351	317805.767146005	370461.956215416	303993.018655441	318648.973029074	214040.706373869	322913.876645374	311242.513555271	244628.592004816	270229.471926323	210264.158184948	158171.304826567	251134.377023854	171491.474862341	285555.988963658	273426.150836591	260219.190069939	386155.094833016	366468.398218755	215239.091766921	359956.094967597	362848.223465535	305221.623238182	265162.888993648	410642.771725266	324119.378792311	285065.047364539	338375.51607361	284807.615641868	206242.029730512	191368.80148127	257152.596220609	275796.223167815	295050.779552753	271614.977399546	279843.936112511	214369.019042151	185821.471649755	213500.062123713	303946.836852346	183583.694578228	275987.01699733	221835.914012269	292874.80789928	247507.727855417	290928.87153227	350682.22293636	330912.318160581	402435.374669667	380698.680569678	215335.823515651	240441.530123649	314230.121888825	181364.432708771	305007.617038754	270123.952280384	459219.276506672	252890.552421848	185322.34398508	197642.923249082	228154.554756396	225570.181218205	113884.503175481	214455.245369542	251337.768154302	289877.101278131	295362.965097325	292630.196677161	219994.632872069	235413.955906197	264917.754139988	296125.713712514	239325.388119056	274017.775356979	317745.825999819	247276.750132818	362336.701426299	260994.329460545	292732.811666568	342852.960696684	286772.018542396	205400.303937493	135313.550327784	188786.30333076	343640.180995464	201064.767297281	311981.341393756	265120.851365149	293411.436705679	278692.717877773	173939.200498279	247448.701164705	203504.787143102	228564.486886504	386687.823204432	325109.501631388	231909.172957499	238042.759127586	329465.78194476	314233.743713244	307414.627724859	399795.73666828	226454.111928542	152823.003807151	256436.528839038	254658.445200851	274973.672119352	269381.682114139	301157.0445471	351374.085414087	290355.908496548	258403.850005819	167477.130215694	192480.657318616	173066.061688922	263426.818970787	220613.43049406	241629.012230844	212179.989111108	366452.58696201	315224.326918662	315867.031758321	294275.857791899	271292.378531804	182586.359356927	215815.170294387	208433.051751294	269851.993747642	256888.024270479	248604.85436056	412836.296348758	113683.571488694	197265.519329647	176551.182148615	130498.281802562	217369.255312129	242444.641632303	373366.912922108	237000.458191486	387158.462002726	253891.393036161	318424.147934823	368578.523174373	348542.745288051	243426.895792388	221157.687292493	307236.92455319	356707.874832893	294818.588391012	347846.52617729	305450.770119206	360282.986699399	271751.262268463	179849.438499072	213040.097390328	194407.097195187	290037.770774163	179195.577742076	333661.526493916	399016.320204652	257952.80992601	358042.288976462	276370.045716813	353161.378984176	265470.991899964	325468.311705953	326501.739372116	257454.497873452	335363.897818463	164831.064971265	293603.640691634	311756.532336288	216349.79779606	272111.357088572	186552.416903388	185477.083752325	140240.203653621	313364.211433846	335145.623196494	275061.82740994	248346.967581807	361933.972985971	249397.829499328	288278.300733701	271358.955790487	346536.947468468	391247.662295298	289314.956901369	353366.325223304	317455.596012	151155.37704376	401084.116275975	212439.243810961	250971.037462631	249255.067319681	239866.039741466	143123.38253111	99639.0144453159	163464.278388827	264202.133536113	307929.097634559	241401.280751348	330691.495188887	177272.269062214	272728.582623139	269938.93363854	239054.280945873	268972.286565817	247566.809116598	316585.841994322	410496.188269971	293632.783531795	176005.742884648	195592.844957702	176842.60510888	246087.05126061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+"800.6262"	""	" [57][M]"	" Fragment[70] insource(PE-C2H5N)"	173752.577326902	209687.71586234	125711.069526802	200304.493516766	209189.368987421	126952.064176365	151372.558992838	181438.399337327	178023.085306311	187514.972512629	161637.554053313	145807.198925934	201415.364740571	194440.389098277	193508.982395728	169694.912292342	125701.268424549	104784.874525264	254607.173983166	198664.069671039	288439.205230979	118041.732846237	137542.325791025	139340.586566028	105624.336517768	172598.153270854	142783.591066468	152463.345539915	161052.638209216	231958.439455855	221219.899768862	294327.022900278	191967.187399988	177627.136435099	215957.210629954	243448.766497594	274316.875300977	204868.477466975	210360.690303124	117495.98896067	188181.924372821	171595.555335533	166660.640301526	155640.220197675	137498.897022993	151246.011553428	154121.661775885	130964.087040174	174626.18019972	121376.266466206	238781.386920294	271067.1208465	200395.567663935	236053.374735174	252890.470198883	209242.065909783	184771.837339581	180379.95835453	178016.215727732	269538.554352848	193164.031440074	207138.406407784	232481.478012109	155937.103538162	172209.904396214	124798.604152707	182664.564705012	221140.809799787	128904.196978863	140033.893699809	149971.180021181	224203.564145884	192085.682212881	187424.274537376	251422.290657905	191108.330332062	223868.695621345	186609.219055783	149010.645416194	147371.691628814	216963.681621732	219635.881019696	228894.499982051	199770.737983949	155454.086215893	235758.991115232	216870.145342831	149352.299186078	164590.894666606	144651.972625807	138730.75934004	169542.521977914	106643.157079886	196902.367768151	207025.740285805	193523.446143358	237550.122756479	226041.122422868	158059.638702437	243360.444346076	230039.285257231	198386.848081126	181398.298003769	255958.717665474	219681.391045156	218108.296402857	242784.372973499	218782.443396009	149328.787989798	129643.553176847	169440.57120247	158126.666146954	187881.945476355	173595.965892322	182582.738179543	151322.41310907	133824.175348393	156079.029870434	210789.14380484	130285.228109149	166323.707391198	156420.701875499	221931.336993514	170227.643406915	215712.457436343	199337.572416689	215058.820564964	282228.418801822	218576.077961353	141500.059868988	150914.973457036	212373.537702621	123875.530447339	213393.831028505	180700.833605383	315572.145502694	173615.314535181	135333.855516775	132866.941065626	160665.547404261	181400.731798065	113681.94079559	139647.647962251	148251.143482271	225464.28521023	204110.191340907	187468.654268773	160684.782122059	156267.493401439	197144.024938663	222971.394315696	158724.220356216	190230.461814952	217452.142686113	135151.812783925	243095.135282798	196688.361610517	175121.349209492	228640.566122355	181153.88022476	149043.817217364	135013.693741874	133602.837337117	228647.794076654	176754.565430027	234386.924772622	211615.95711915	184444.030056254	204334.173724392	140299.550819678	149224.969213237	157823.898026383	171915.206099185	270352.290746597	243470.563680067	180393.12438834	165175.172982145	235943.89378829	184894.87391871	203070.218087354	280578.877387575	150733.144111023	131284.125779836	152632.092027959	162645.417969808	201436.124525765	181173.607067198	173986.984544235	241980.512513965	198629.220744278	136516.9891908	122520.260851148	158336.291887154	111851.843803843	192234.146374929	181505.464881348	149830.326017364	144651.653560745	274317.333239587	200824.653742979	246940.050795086	221243.106052911	177662.563428085	113405.76977471	154723.289899492	155636.555947526	187149.492767403	186289.829890674	185305.456148832	302740.044097965	106426.045748747	134616.277747748	115074.862414409	120606.755117112	157758.418803087	158063.953389976	260222.234003669	172132.560393645	274328.162999536	161286.535801471	219715.986651808	255073.134327447	242404.741036843	162720.359568575	135734.953105511	227181.64060231	243050.165913786	203411.027299143	230205.479724766	205590.150474672	216552.282451764	177254.494062298	107451.814318061	147794.690228833	160011.175139856	210548.809231364	123873.897666146	256187.160331452	282902.331252613	181194.479828421	243507.789015087	180380.232347926	248886.428977746	180874.177740914	226805.880554849	249894.386840681	196376.374182386	225374.921893033	134433.861508279	208595.372120593	216760.549023541	135157.216211661	183958.104465819	144556.741610773	133290.992385244	95758.8504218769	200528.363016887	219938.155289739	187368.891605963	148528.306121392	245275.518271707	194070.324184406	233335.492774917	203682.849628819	229514.98363789	266508.928476404	166342.346827815	222075.128988781	197507.608155103	143738.301292449	241340.824020922	135069.393803397	188664.879197697	157184.089190124	172695.897133357	110880.503091741	102712.237134061	122039.21585992	194193.625999834	224008.276424809	173975.619840487	193336.432927187	107282.308986437	188136.160183664	146117.45209382	164639.960837888	168833.416837507	162658.320019247	212224.332418593	286507.318562135	232799.117623932	132326.591940502	118988.669742409	128366.494779297	184911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+"801.616"	""	""	" Precursor[36]"	140508.268404191	0	0	153633.4881534	0	120137.806130877	0	0	0	160712.384799777	140270.284103541	0	0	98776.2512296123	164267.513113111	0	0	98774.2446266714	0	161279.184516401	0	0	0	0	0	0	0	0	101409.585929198	133999.709997945	117882.517021332	118901.933405977	0	118618.427050389	0	109269.926126458	0	118096.81326062	146117.163394822	0	0	0	0	0	0	0	0	0	0	0	0	0	0	126538.61883584	0	0	112367.017501799	0	0	0	0	0	0	141462.932069388	0	0	105291.267551191	0	0	0	0	0	116335.986959256	134717.037700677	0	117542.340107887	157933.435255219	0	0	0	0	0	0	0	0	0	136338.175693561	163842.302068874	0	113088.463331846	116900.280994966	0	0	0	100014.751687659	0	0	0	0	0	140138.00213793	184067.151714701	110817.154508874	0	0	120462.134528208	105718.112090954	0	122750.445335796	0	0	187331.06344957	127508.887258892	0	116122.611198344	0	0	0	0	0	0	140537.867390645	137924.82318638	0	0	0	113625.457294035	0	113118.198096035	0	0	107504.971253234	0	98543.9007254992	0	0	0	0	120897.876759818	0	0	0	0	0	0	0	0	0	0	0	0	104414.487395175	131532.893072196	0	100382.225671422	0	111885.118311512	0	0	0	0	0	0	0	0	0	0	0	0	0	182671.029071156	0	0	122630.183860899	0	118692.672746276	0	175357.871106374	0	0	108103.366707999	0	0	0	124999.098344805	154229.367174864	0	0	117707.809264733	0	0	0	0	0	122900.724179417	104066.30736932	0	0	0	0	189590.146723888	0	105565.68833264	103400.907243157	0	96032.0028870233	0	98626.558996524	0	109557.15532674	0	0	0	0	0	0	142776.101184122	0	143969.567882596	158241.447536723	126378.619491708	0	113009.720073911	0	135126.860915106	0	0	101397.420936273	0	131952.699857386	0	0	0	0	0	0	0	0	115444.032413986	133410.785169149	132495.549725392	0	132832.929315433	0	0	0	0	93592.9203734287	122118.30854443	176275.275550336	151335.148680222	0	0	108146.508813774	0	0	108481.0060709	0	0	96167.0463824338	101516.883896097	0	164450.44886709	118887.618927122	105504.949233715	0	106921.804091966	0	0	0	126402.061713558	0	0	141462.17202766	0	0	0	0	0	127167.52412275	0	0	0	0	0	0	0	0	0	154191.495127689	127138.556102164	97140.8820699236	0	0	0	0	0	0	0	0	0	96862.8504327477	0	0	0	0	0	111660.577861884	0	0	102939.242030074	0	0	0	0	0	0	0	0	0	136057.532155133	107460.830419863	112884.440519298	0	0	0	0	0	154901.789692335	154644.573304483	0	0	0	0	0	0	0	0	0	0	0	140894.649510652	0	104304.7418331	0	0	0	0	127503.072643815	0	111329.101875934	0	0	100602.87552617	0	0	0	95759.2853348675	0	0	0	0	141486.841422715	0	0	0	0	0	144229.522271375	101513.20961808	127044.542344752	0	0	0	0	0	0	0	0	0	85711.606921061	103352.358856042	0	114002.139393844	0	0	118491.083792753	0	107406.874028829	0	0	148279.929662472	0	0	98776.5741596789	0	115336.720186746	0	121174.542945256	0	0	0	0	0	0	0	0	135909.394573589	0	0	0	101537.859529717	0	0	162639.230287054	0	0	0	122586.094493406	108319.023744296	0	0	0	0	0	0	0	0	0	0	0	0	0	0	131070.440793208	0	0	0	0	0	119675.747953535
+"801.6243"	""	""	" 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+"806.5586"	"[PE(39:3)+Na]"	" [58][M]"	" Fragment[53] 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+"806.569"	"[PC(36:3)+Na][PC(38:6)+H][PE(39:3)+Na]"	""	" Fragment[54] 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+"806.5847"	"[PS(37:0)+H]"	""	" Fragment[81] 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+"806.5912"	"[PS(37:0)+H]"	""	" Fragment[82] insource(PE-C2H5N)"	115552.575551126	0	0	0	0	0	0	0	0	0	0	0	0	105197.800516705	0	0	0	0	0	0	0	119068.855400059	0	0	0	0	0	0	0	0	0	0	125307.923960195	0	0	0	120887.252575059	0	0	125713.935905654	0	0	0	0	0	0	0	0	0	0	0	0	117364.607159902	157702.540197938	0	0	0	112464.294799531	0	0	0	0	128565.682412162	0	93783.6807615411	0	118785.780955508	0	0	0	0	0	0	166124.440587524	129522.316756536	0	0	141068.79588245	154439.635244845	109720.839666946	112557.381804037	0	0	112860.139886191	0	123159.310667116	123601.654520281	0	0	0	0	0	0	126592.976766726	0	0	115271.800205058	0	106230.077874733	0	131031.471179642	0	0	0	0	0	0	148888.7997664	0	189597.70919716	0	156686.309451844	0	120345.776137275	0	0	0	0	0	0	0	0	0	0	0	0	0	165297.764001264	139120.15398734	107211.396718518	96558.030708437	131924.185131327	112252.803248576	99065.3627262548	0	129981.216715465	112193.261804295	0	0	0	0	0	0	0	150563.630507844	0	0	0	127621.401289533	141257.064403551	0	0	0	149040.603593807	113741.564448022	121739.731890531	96897.0576591827	0	144766.35741534	94702.7270480925	0	0	0	0	129492.473304975	148526.609225398	0	0	0	0	0	0	0	164159.439483479	142660.120718407	116396.30912624	0	112048.936305877	0	181799.395222153	181110.187604992	0	0	0	0	118937.746717042	0	0	0	0	0	0	0	0	0	169675.663215901	109141.596871024	0	111149.616953406	0	0	114490.152132352	0	0	0	0	139033.79537416	0	98454.3750907658	111982.757390123	0	0	0	0	0	118474.710101231	263491.411910862	153054.523841297	98217.0618978942	0	111684.219969133	101901.921506332	0	105251.497728059	0	110758.082641211	133887.229413675	0	0	0	0	0	0	0	0	0	0	0	117847.955047693	129208.799954964	101991.110505571	114384.631912924	101682.287847045	92092.4697618266	193186.244632882	164756.476052227	149414.70515129	152563.77392068	110243.041412268	0	115078.798439935	0	0	0	0	0	0	103669.620613691	0	123977.886877093	115068.698968492	0	158365.76910334	121692.718589565	119290.779274655	106874.696487425	0	114922.509520272	140438.044397405	144526.68056734	0	100765.259845415	0	104939.652635214	0	0	0	103343.780997868	0	98485.237185563	131764.450392787	0	0	0	0	0	0	0	0	105960.73109819	123964.621206452	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	120433.719302876	0	0	0	0	0	0	0	0	0	0	117055.565121029	123040.972019829	0	0	0	0	0	0	120968.435131049	0	116106.683701622	0	0	0	97868.0236249069	0	0	0	0	0	116685.253243193	0	103819.892917089	0	0	0	0	151806.442906912	163808.726950208	143253.129998409	106646.857362682	146031.715077233	103670.989583165	0	123439.622506061	0	0	0	0	0	0	112906.147759997	0	110702.053167125	0	122709.588628315	0	133786.860363507	118044.725099549	122875.632592309	0	129029.825402693	0	99820.2007039669	146854.787372725	129921.619515682	162037.320712046	136780.463154226	141862.27048507	87229.7383934532	125908.138656067	131091.401962859	150601.003495172	138022.255697873	146340.504089114	99835.7913593374	148970.95327101	139541.037612799	115097.056683771	104193.839756995	135778.194162209	0	0	89399.0046641036	212457.149792014	145071.648443153	114804.401333307	141780.332607896	0	199875.23812198	0	176841.325365693	0	101641.028753625	137525.228744063	0	0	115678.264502311	0	0	0	0	133777.389295522	190839.513308664	189937.76054269	110758.71820437	0	0	0	1401956.9752678	208174.745449249	119460.521568999	128348.409073312	190017.700019498	0	112856.735136373	149154.22774923	194749.892020638	153792.093259095	165787.485189255	141365.735892128	114776.463327939	0	0	117186.978549978	0	0	0	0	0
+"807.5677"	""	""	" Fragment[57] 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+"808.5849"	"[PC(38:5)+H][PC(36:2)+Na][PE(39:2)+Na][PE(41:5)+H]"	""	" Fragment[83] 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+"808.5918"	"[PC(38:5)+H][PE(41:5)+H]"	""	" Fragment[84] 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+"812.5172"	"[PE(40:7)+Na][PE(42:10)+H]"	""	" 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+"812.5257"	"[PE(40:7)+Na][PE(42:10)+H]"	""	" 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+"813.4962"	""	" [65][M]"	" Fragment[93] 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+"813.5027"	""	""	" Fragment[94] 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+"820.5351"	""	""	" Precursor[44]"	1122741.2874036	1368565.97204034	1217845.04378827	1346398.24339948	1224324.66509572	1058383.99440502	1320607.31615735	1138586.09186635	1175248.18212265	1150021.04674063	1351259.47316423	1200700.27507051	1148988.99243913	1475762.06900461	1475558.90892071	1539759.9323737	1040016.61695989	1244104.28246108	1572389.25786853	1506999.76126797	1203064.35418877	1269265.32489318	1096932.05708482	993671.569622265	967221.595324478	1212892.09159441	994790.918244761	1015458.42735706	1318573.1448935	1223034.26253856	1381903.61461831	1403482.08234566	1163871.58725677	1245577.48893455	1214452.14871127	1294858.73999308	1230981.92993797	1341197.93973472	1422435.28453799	1146083.9587448	1215592.02182345	1266315.17634243	1261245.85206189	1182013.69731482	1289140.58701301	1091633.08126392	1114606.23283628	1220989.92014702	1225206.25370384	1191511.79327247	1515752.3507395	1369279.95570443	1234415.19874812	1295654.27635438	1641867.82791291	1232282.40055138	1330349.25080794	1352050.62961647	1182927.63936116	1335632.90681285	1231423.83913244	1251037.15389086	1276023.62784433	1185922.62994316	1440255.35808844	1252897.24553892	1273182.04288915	1055885.03606247	1262560.55709796	1105084.27498685	1418331.9458154	1461580.12509735	1483717.98956566	1374875.60730178	1429818.32432898	1404347.31087065	1178886.6296244	1240673.35322243	1155029.91069417	1368416.12647494	1232588.43387822	1286068.14691496	1120049.24010773	1451466.39201447	1234415.72198827	1310135.13038248	1370777.28931132	1347766.20212351	1288208.32310554	1536741.4220467	1225714.86170351	1152749.90301915	1155254.50232649	1449597.12801727	1418246.72118019	1125548.77298813	1289804.62187647	1447905.75166336	1300708.87799475	1491139.11671498	1255191.36153297	1272593.96281487	1305157.55908406	1178719.31808587	1250662.54422353	1515032.27138519	1351316.41243909	1258631.02781159	1318627.378187	1367401.58313074	1427879.98423098	1333290.8534619	1295687.6371073	1285865.13192922	1254923.55324908	1400577.31332356	1069315.06279392	1152455.91252131	1146854.82933343	956623.679414456	1221865.67012845	1424472.70633216	1174015.01192845	1189685.24022934	1197254.14222149	1331062.79329843	1295956.26479657	1280215.7362571	1357376.50192166	1508104.5548655	1448902.03554494	1516689.81289787	1256732.95796814	1551510.71180966	1142191.63118751	1331767.55389852	1423308.97875698	1187253.44269307	1100299.39089086	1286914.09710189	1129133.59878018	1148704.54316247	1181838.08670746	1400830.26310071	1419818.04380043	1276389.91964643	1324348.46422765	1261406.43966844	1369065.95224106	1460168.77521852	1452956.17022832	1383990.64244245	1566237.90384607	1209646.10042509	1160100.14628035	1329582.14399264	1419757.34839608	1468377.93587517	1245380.76002899	1181916.47165006	1367075.14919625	1013836.42935221	1044215.89365866	1244003.0296878	1322692.19582163	1284030.08794371	1281702.48382721	1125987.47562718	1304166.52969746	1324290.29780865	1199566.08514891	1313612.989644	1377202.25190588	1495063.76801582	1234955.03633335	1435635.66035023	1241332.69078489	1432498.77659849	1386294.94045838	1572605.94610953	1191445.47285348	1415205.57997562	1384525.68142431	1278181.81468378	1228921.30824615	1363169.93847888	1170669.27506785	1272760.90722045	1389782.46232402	1023865.98862606	1270039.94248896	1187447.53925718	1199170.86154631	1250021.55769193	1405194.94281394	1372953.64743824	1398862.81830268	1288207.86837316	1408214.2342566	1184869.9758009	1508920.04122557	1405697.43865633	1565695.28148852	1310924.81286474	1303936.46309795	1455464.57896918	1302738.87504362	1368964.26090583	1457707.56422226	1425923.41356198	1146961.31502122	1319409.26672593	1180671.51551699	1056593.19031573	1406382.84296474	1356517.82905079	1164971.2070826	1299858.59027763	1369524.61127933	1260373.12381804	1124700.76684187	1375242.02792753	1412234.85843781	1259155.42046544	1504030.52891489	1396345.52416421	1413481.24101995	1381950.68450452	1287641.93997975	1359345.48930074	1135725.46587025	1253832.45710358	1178303.11953274	1083996.864397	1149462.9625003	1417890.36428125	1492767.68699746	1246281.96374073	1349896.54718904	1297295.49086291	1490461.86377068	1280954.89260155	1363700.89618075	1642665.70555644	1360365.91055603	1521868.73649501	1317461.46533146	1339112.79350522	1444619.34120679	1471211.94666855	1334267.43123373	1474123.0618267	1257107.21990121	1139028.38743302	1106215.48609248	1071371.86281623	1360089.24638804	1434609.96821257	1441491.60406483	1361660.60304036	1282623.02741115	1421771.11281279	1337391.37935941	1399830.2058846	1328569.62147361	1439498.76379615	1374038.89818999	1425896.60410372	1387566.79189453	1139953.44504672	1181075.29363122	1333007.31149831	1228064.70236675	1314589.94098395	1454036.8139917	924502.608803269	1415856.75229909	1644621.09678148	1543867.21086221	1403617.21620985	1270670.0337252	1235422.14918514	1047809.6669274	1120509.30680392	1285725.68204644	1147561.35134231	1108451.01183955	1180063.11935969	1430461.25246798	1492923.22109603	1530723.19950921	1197254.3143266	1255825.23671399	1491839.92500016	1103425.91951534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+"824.543"	"[PS(39:5)+H]"	""	" 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Precursor[52]"	5435383.1112738	6170865.30261588	5324621.18563259	5782968.61565512	5370960.86793599	5208537.02936116	5404142.66222148	5621604.81325662	5296086.64377572	6279937.605939	6252702.00095345	5625214.95684309	5519367.7668674	5453492.07858921	6217113.92630115	6352186.45293396	5038188.79374105	4815873.49211395	6078599.41613118	5784750.33991929	6027883.72974708	5445823.57306632	4886295.28073949	4769021.43317172	4698213.91332591	4536604.27026679	4520702.11101264	5186580.21015644	6215584.53274179	5467668.72911296	6214090.91320342	6099631.28184182	5951355.34537049	6366268.50646859	5852066.87591536	5794116.5629069	5007955.08607119	4988397.34635171	6007319.82677349	5991614.47565271	5579058.89921049	5864158.02785896	5077353.24049088	5179614.3067695	5186923.24453542	4428187.94896718	4733751.68529526	5590690.17851023	4978601.81885211	5133343.11586498	5625248.68902987	6092351.49585874	5848693.45890433	5865374.5779413	6468748.45934222	6459411.37591482	5688811.10007043	5919046.80388391	6175310.56607251	6432563.14780274	6212476.01038941	6061259.34067871	6211792.34667067	5965625.06158598	5981265.49666709	5771729.06927205	5321789.2764046	4985492.19977053	4910111.10025506	4957678.15738559	5264639.94839922	5528801.56678435	7215554.70083505	5454177.6312074	5746796.0658825	5564121.30445391	5468198.67828987	5297235.97892101	6204147.2065803	5734530.86922963	5771269.32540869	5718511.69627581	5802306.67199409	6015713.77884183	5920472.13213975	6262047.63762272	6331280.49642335	6757149.88793145	5849787.50325362	5954874.62462639	5105351.80419283	5412737.42873821	5363515.40719691	6267540.97615508	6616909.73455846	4910591.78201671	5777732.80566944	6148410.09186483	5288398.23346318	5838406.26294902	5790168.94761375	6151641.58178954	6079105.74927306	6541802.98648165	5976712.25773717	5997638.35011422	6516587.15243879	5831813.01478691	6267085.24737388	5928016.7101499	5682172.30191439	6197662.12568614	5929045.10924466	5817692.38817309	5769699.84358334	5113304.77158996	5008138.71656598	5431310.53526278	5482728.71735879	4705513.73978386	4583042.3372438	5554933.07405793	5013719.89518971	5832252.06730344	6307047.32627354	5621174.1906302	6053583.84958543	5576404.13812372	5349855.40772031	6005814.28051019	5980335.82601478	6783804.8500151	6120055.12036686	6329824.78016392	5744333.79283776	6242902.05854874	5884982.47368824	4558703.386089	4869060.27491193	5281261.14720693	5363125.6857671	5039526.50140021	5170252.12188776	5619262.21051961	5771136.14855523	5629275.07235388	6118729.27054212	5795368.03988856	6317935.75418874	6090084.84002293	5498013.53991613	6401050.49485002	5724232.73278843	5186792.43115659	5551057.0995394	5947670.20626474	6159750.26427772	6331632.8921976	5750054.69800793	5512101.68819214	5389011.67635489	4021758.85415858	5013655.63351764	5538979.14626338	6116588.40344878	5868240.58983332	6226228.55042457	5798094.68588388	5361244.28316082	5463430.80040576	5768377.39501753	4666833.28541178	5618516.51900202	5951700.92000582	5880557.98917376	6145178.43847449	6218215.80000542	6211019.15441637	5828883.09110736	6455205.62186289	5532581.12992054	6037234.28420664	5040571.59310751	4768169.73010088	5618706.61462463	5889785.71623902	5520929.10549933	6118276.55717897	6452724.7723888	3869480.83018222	5001284.56280802	5104595.73317313	5421219.85343221	5149985.08299484	6174003.01430384	6149024.62545198	6902224.60386186	6385772.26281503	7137027.20444376	5697131.90951766	6488284.70607332	6810519.08817299	5861098.68779135	4686051.78105559	4643311.64517823	6596530.58870494	6088422.34462072	5713142.11842808	6966349.19452944	5863279.56070675	4681184.50233305	5171593.91705712	4742815.47398814	3723143.83005446	6076399.83593436	6014610.2449846	5025854.66877653	6471518.93260203	6358975.10544423	5875342.48798351	5683092.69326486	6618639.5967775	5935807.60233127	6448750.67566894	6078740.64517203	5954975.0733297	6018464.27855112	6573596.98514445	6505738.48194309	5849039.7542689	6225072.08687318	5837343.22423777	4719267.8595898	4607536.15071328	4863271.98819115	5573605.90443197	6120245.89728313	5891613.10559055	6016683.2632262	5731086.9745629	6119498.08186934	5730491.58478938	6205755.39677211	5992773.70234606	5526279.04144328	5637877.50820763	6133047.33580591	5734495.53385839	6312562.382378	5944019.19445818	6508205.97572578	5755583.95084826	5798348.58583295	4750512.87076974	4676610.1586429	4806476.27680011	6537074.23877649	5617173.02469459	6015652.63224248	5909855.60975995	5527010.18046475	6036591.51081954	5470096.00480868	4901070.77939241	6463385.39375384	5945374.2865786	6111213.65161053	5707858.66598998	5751081.26555448	5549384.01758338	5334700.87626608	5863171.43009319	5809586.94610351	5338864.38028932	5223055.12579448	3908626.5986066	5140893.86765353	5758816.58375964	6442414.04676642	6196525.84624964	5310866.10958326	5081691.64406669	5301376.67996974	4658627.86114472	5320494.97203397	5461128.13429014	5028301.2107895	4614035.15735972	5167486.87565889	5864573.10169664	6199316.81432538	4368151.10847032	5421473.44506925	5289551.96561239	5459555.98020636	5611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+"824.5716"	""	" [74][M]"	" Precursor[53]"	2034755.79063095	2293245.89179743	1989802.60230521	2051938.13065902	1972516.72803181	1873503.44188993	2015365.67810551	2063057.7937465	2003867.82671142	2209048.17208711	2280545.7859198	2075249.34304882	1878341.01440955	2011098.74290688	2304420.34891605	2391756.09908969	1870476.57611881	1755176.94955962	2326582.97551088	2127102.3350661	2183144.55220989	1996913.47389795	1789010.12305053	1789513.40967232	1702169.12531043	1718112.10013605	1689017.62180267	1966220.23536658	2330500.74769802	1926896.78899938	2388192.67172987	2373980.90709874	2115152.76836517	2388108.87677689	2106788.68507916	2148864.39914407	1786273.68889685	1861046.83162788	2257169.40906107	2163092.4853404	2090994.20002023	2115488.60521303	1945859.08482632	1983805.16891109	1966075.53668739	1734945.97534491	1845291.79937077	2235971.89427338	1894986.16078812	1902137.15754945	2221773.08078169	2232799.80251451	2155224.64033972	2322683.07865964	2447794.58152609	2463983.52407043	2063437.43322888	2193843.7993531	2179007.13445517	2497834.7055492	2322151.73283232	2320568.48465133	2357573.7555922	2240318.48044893	2380148.86943551	2174496.34864884	2062046.53948234	1878976.16327189	1974082.23501324	1903856.23849259	2110099.03453234	2165520.03960401	2808194.53014676	2119965.60483042	2279502.9647159	2099227.81330591	2056355.50700683	1894983.95528389	2327398.0655346	2186324.37059024	2228681.16321529	2120564.13335448	2148123.34424211	2258331.79432575	2271394.8151889	2362722.17672287	2354995.88361336	2481697.3735782	2037659.94958352	2275290.67250921	1964279.59195118	2062095.09319431	2024516.71204663	2386305.51891614	2405616.81373351	1823022.70643452	2254127.53589849	2319144.16380597	2089273.46102023	2265668.01377648	2241753.59234495	2225114.91687656	2337305.55601594	2405686.06402771	2270789.56278622	2344539.28862503	2475059.21274003	2211708.35493125	2353600.15319344	2226025.9800476	2049602.74016056	2244236.15891422	2162896.68958829	2262720.66444809	2067626.361239	1943347.15765437	1892693.29743445	2030317.17181495	2080168.79943667	1712679.88619342	1742100.88688381	2024190.92071488	1837991.02811481	2238166.37580161	2177768.94571533	1974008.83716196	2342781.65797878	2104076.21450291	1844033.44101992	2292511.07713121	2304032.46050464	2554749.9662586	2216680.73423347	2465026.81431981	2115841.89963972	2307685.84743842	2181757.4218276	1704224.75733366	1704241.89572152	1999793.72720916	2040111.73055411	1914008.82377174	1991340.47280911	2195302.84773352	2229300.66667461	2160091.73044087	2294764.47366883	2247023.86751415	2481116.7173093	2387722.13385365	2152916.68632886	2362922.29216241	2126078.80702029	1953251.43581405	2070765.1661617	2208027.33915979	2417870.49129361	2374740.06011055	2170801.76002357	2035698.45932664	2150379.73586725	1483410.90831196	1954526.23449361	2000477.88512877	2329453.14153535	2293968.79353754	2395868.62597129	2200756.66522026	2191712.45973888	2211963.05951902	2135489.69283398	1805760.88406421	2238509.72127672	2342472.62395056	2269866.4502523	2396961.05093388	2342548.78210217	2440281.37267188	2168447.56339757	2536591.98096954	2172072.82827561	2235308.44710885	1866357.9012639	1770251.10803183	2076367.61622998	2268605.87048473	2069102.19134232	2229221.56385262	2431559.16777657	1531099.87300731	1866996.07771629	1992830.28878102	2062976.35081904	2048222.76699046	2443913.26704534	2445133.16712985	2565995.28849817	2496691.93943092	2829853.60978414	2192825.58365922	2475914.39046915	2606258.85959975	2258051.53195829	1788640.21560489	1774563.43409268	2504746.97251597	2346593.62218716	2160668.40520726	2831307.71055788	2367811.49578935	1786310.43949129	2007334.71428064	1762516.31035416	1400367.95149157	2356034.96530348	2290119.55406542	1983144.24237373	2623010.6827519	2429888.37169382	2267493.43851073	2091376.61290515	2526939.85852284	2236159.96682397	2470479.3021263	2192296.62206536	2214210.05447466	2288079.49309562	2369915.57146748	2441501.7295281	2236225.53371927	2184904.78199724	2198538.49103743	1882624.44131964	1794439.24806687	1823603.6351621	2115902.53574691	2410601.65368044	2273290.39831098	2176737.64224529	2188463.7257922	2345290.87195666	2215934.75887471	2264844.91628136	2375190.75871928	2083421.38964201	2241776.2759624	2279125.12434399	2253750.56734443	2503420.78482688	2317650.6956786	2419284.4576189	2227770.26229292	2252929.38333831	1838667.75464619	1762613.24821706	1790275.14589366	2440851.09658357	2160433.40609303	2364436.75901756	2274703.99696218	2156733.83292428	2319842.0577596	2212531.47635593	1947983.27700269	2520876.65927314	2291689.99756664	2340277.81061358	2275272.94861004	2258532.43323336	2111103.36867275	1928766.43115203	2252721.53337138	2330552.04832796	2034667.960156	2047792.19094004	1452552.18655574	2044079.07296953	2277934.28138917	2392860.34907455	2321001.78439994	1937283.5720984	1955849.14854935	2006115.59661013	1750378.56768121	1970201.97751248	2062733.08781783	1974656.19016303	1775782.16327123	2027188.98529955	2332319.28029601	2363742.79180225	1722101.10555563	2085597.39695956	2090509.12847576	2190141.34682376	22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+"824.5771"	""	""	" 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Precursor[55]"	1378301.09787679	1713025.41354717	1496347.20620321	1510995.40098374	1439330.50122092	1311185.9222225	1383298.68140305	1460951.83298209	1381053.6888112	1755268.34012024	1442452.16171414	1367975.77067626	1497261.67469094	1454220.31698984	1779374.63194367	1380392.57224035	1406621.45333777	1206060.76417677	1401287.51640412	1459489.11111587	1528376.82867233	1389391.45115379	1308851.16343199	1098794.88471237	1277808.65090252	1242378.04411541	1124602.25241149	1367187.39122648	1679790.94967397	1457934.53851857	1365477.31163699	1736358.90869348	1704092.54371516	1534194.70375789	1601118.90754502	1609016.25393915	1522678.06827912	1387019.67496549	1473490.23749198	1559010.41229234	1541555.11001569	1734959.56727734	1270153.21823748	1302077.4255917	1233109.55302131	1110364.30383289	1098784.11509904	1223154.40611989	1203688.4381767	1425954.39408029	1332000.04620086	1563621.48089981	1433734.75059002	1442038.57612625	1639403.64243612	1475787.39035158	1690342.39529989	1460014.85769416	1754527.36348108	1574457.29724993	1493500.60260917	1405602.25706623	1475346.41021538	1465474.89692548	1256261.92635181	1369127.70043179	1420603.84840422	1345674.88172388	1179805.56767204	1194009.82357325	1270049.74100668	1339818.58985684	1725574.51602438	1436737.05793414	1315272.59966371	1367350.09024408	1355974.638206	1447622.86752024	1476280.1275536	1480256.79770155	1497940.90384698	1321409.04603276	1503320.49500272	1459659.38660884	1450658.13515638	1459336.92693387	1581300.43614544	1791194.92678074	1664246.84347846	1388529.80157531	1218761.70168047	1232041.70541582	1173915.70490209	1536180.17974702	1606895.6027035	1330716.89446589	1223487.01982224	1291360.58543832	1307520.10366601	1597975.99339024	1452322.05892486	1602056.51604488	1496480.73618551	1693265.91699773	1513882.19094597	1338445.81671262	1564907.44108762	1291167.02624589	1586063.03122766	1527972.2970932	1617102.97988087	1645222.08202764	1498388.06606203	1215910.31348803	1570647.04979291	1219384.59865373	1342859.34817099	1476232.65657548	1253021.3654812	1220085.8044631	1135769.12459683	1433472.98988347	1350782.09371822	1344297.29315556	1678936.64596797	1690901.09145176	1416758.41875382	1413462.04387448	1495870.36496772	1452113.03205292	1458334.17831308	1674959.31917429	1622026.88454785	1439745.27909156	1449811.69802275	1591107.034062	1357220.0451848	1318877.69728465	1258768.4019971	1350664.55566392	1288251.07810196	1248999.43087949	1129986.91708689	1272863.44596604	1356248.37211855	1641642.75026122	1578005.3326404	1333679.50856285	1546852.30318493	1505668.9535084	1228575.88856949	1532562.53938868	1521598.72020589	1528474.26784422	1420196.18136845	1599245.99454639	1500986.43794437	1680084.26445336	1459279.05819466	1505138.7641534	1095353.17287657	1122633.47629499	1178629.0977118	1601799.68647767	1511075.85151596	1310010.79984713	1516795.49457616	1526525.19716548	1197700.28783271	1292635.4869308	1400288.3782426	1128092.48012875	1420140.25012609	1368319.152358	1333529.74083709	1429890.23123508	1539839.03730402	1636311.07760212	1677820.07184235	1551995.17830675	1314594.04333335	1429917.45376829	1298969.32214886	1226965.26211696	1570261.88448749	1451129.5443209	1427334.6947012	1710066.12326225	1721882.98887875	946638.395641745	1257198.64460037	1047640.33424686	1221643.88479568	1094930.62010619	1428291.19576119	1408760.78162367	1713223.47623809	1405759.21854243	1632013.8364245	1434166.04276631	1557780.444941	1750934.4008455	1584037.96370966	1075717.11997473	1166906.59077821	1441785.5639655	1421399.8921736	1536994.0313718	1527731.37224978	1389288.17265243	1068786.66712069	1123916.72999441	1115981.16167005	998135.272635726	1547281.98142415	1385118.55024886	1268789.33716543	1399042.66280455	1398874.42688855	1519731.88208199	1469343.6689371	1645677.10998034	1646635.43423172	1620431.80048811	1540615.01230391	1569899.06269369	1703790.55026956	1779039.96864249	1537987.76029536	1461617.88541829	1509088.53839683	1557368.62744136	1209375.33751482	1293871.99927268	1204624.99497641	1462547.7232907	1416945.30285285	1422404.32823016	1480998.32562758	1446646.89414647	1431609.01622025	1566752.47380584	1700873.02583862	1337707.98803858	1382027.42724315	1155025.29239292	1708961.98125651	1498416.50052893	1396935.14060284	1448020.98823435	1642530.29163823	1286517.34362703	1366784.33087534	1263188.66099142	1184296.2992287	1301424.79447836	1618476.2686665	1387571.69390726	1444747.1357051	1419851.15531318	1272698.02375599	1448588.45264725	1251117.71535447	1199324.8845955	1580074.09142862	1482214.53352689	1486102.20074557	1417656.67818747	1235945.62670094	1483584.21719821	1309899.68543875	1374559.3510985	1222778.57921143	1267904.34111064	1136240.5035769	1044202.5611759	1114159.07386553	1361582.93181891	1572459.85411787	1763949.56765891	1436766.7955275	1287373.28735159	1221772.820561	1169377.36868636	1351966.75465545	1364874.23824801	1097763.5734512	1028075.68749084	1295907.49938745	1431397.79932182	1482003.80923141	987185.724529043	1312153.47644433	1371368.2097575	1168743.40800681	1264258.56639139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+"825.5665"	""	""	" Precursor[56]"	1956792.2706245	2454541.18116249	2173641.41232198	2021685.95726714	1976803.0771619	1786914.77352601	1952030.17603731	2075716.72105551	2009086.00805902	2136825.2715481	1949408.80607169	1978679.64979428	1769322.69496325	2065655.61579167	2396967.42930334	2150760.96286409	1855627.63602347	1670221.41353246	2178106.01957125	2067254.30688646	2072491.57415838	1906322.89093053	1918155.50746	1680766.07795805	1746256.00643326	1851269.60244526	1618936.08244546	1979285.58961539	2501564.67828252	1882550.9768766	2078616.69379457	2619787.10480315	2148533.32382143	2197605.12183216	2219240.26760901	2274105.26595805	2108732.1090413	2016517.64011828	2186531.92021666	2152972.07328504	2142478.45347343	2388593.35684652	1984377.61677504	2007488.43881792	1854317.67718668	1763850.93474435	1754395.04522311	2005960.11561997	1857876.88690247	2097466.15831125	2205126.34998147	2211146.93523639	2024275.76808923	2351675.75073524	2319494.46296526	2164846.77559215	2381249.22153701	2065371.62511067	2368514.28278183	2510495.48414157	2127355.26445121	2094386.04195988	2193524.31750322	2108242.31811517	2130354.97559754	2081794.48956302	2082418.18402056	1907489.79550337	1921438.51457526	1933203.89218249	2082807.26837188	2091912.91439884	2530867.42548709	2258439.4919395	2109916.5420965	2002535.88821614	1973771.34257551	1964520.38779428	2077330.30323715	2289593.08092045	2152345.48181109	1919316.28296935	2174910.8669255	2116261.39544742	2096899.59718574	2204634.0307695	2240531.02117621	2472375.06873873	2147940.7463835	2072020.80793012	1848294.2924935	1864929.39786343	1738174.10240814	2187559.56616183	2191214.8349711	1996079.95968191	1941296.21392882	1920588.17592356	1847413.24493772	2384293.74842864	2224364.65214289	2325565.39241678	2211747.12814292	2481061.71878325	2191746.25887359	2067580.68139518	2337981.57726926	1877751.87029122	2280064.35685344	2268797.18660587	2143763.76645194	2266585.94548125	2098351.67856553	1884696.10639453	2145222.04944831	1871149.09713684	1950941.32480544	2054692.60549133	1937970.41187065	1738260.20825861	1710340.21353149	2033245.45975395	1837291.04554189	2018855.21722141	2061535.48190566	2316785.64614142	2189529.53878121	2067124.35085793	2055002.8765697	2170222.54865788	2261223.87929968	2366694.01877541	2162213.32330535	2206707.6017679	2088087.38075537	2152443.03921895	1918006.76784715	1886319.00370136	1603440.97926075	2065997.34100101	1983713.26859116	1932104.59990449	1747969.2532114	1984980.83225398	2057654.51120136	2307364.14472783	2254555.07427145	2003274.98359627	2477459.76424702	2377468.07924043	1961745.93948705	2252748.69259345	2087310.95050692	2148251.19849765	2067517.68830005	2281701.74702985	2387336.25141293	2379116.09138267	2175486.78216847	2105798.54589894	1786438.97999556	1632445.34054795	1899887.73064319	2171847.57189818	2141942.65720741	1944940.85342757	2319997.74579151	2238528.41393995	1895044.18231398	2169145.23133825	1952125.43270015	1752310.31640376	2321016.83745088	2185403.59690414	2152160.30133984	2315880.29441858	2253054.51201775	2591437.53724269	2296111.18619396	2408149.15218722	1999420.58645818	2130201.42759489	1836897.09371834	1830169.03709871	2233769.07828091	2265737.48050108	1953051.35796236	2394833.98230482	2560711.37034429	1481145.03652313	1972545.83677247	1656095.74639123	1728611.85922146	1839245.02574377	2312541.51474701	2303845.25829388	2540905.46165479	2164691.83337195	2490869.54157509	2340143.7118816	2378266.00510016	2585645.14742047	2258248.2171865	1635122.66677257	1768437.00599466	2296555.08689748	2219616.13091909	2280219.22811878	2571460.89058428	2252998.47036952	1741663.16546934	1713624.4389926	1604950.95225897	1457963.49644899	2325138.08015351	2171321.82831641	1893097.40139458	2375550.14692094	2187725.57612753	2331514.63599752	2071163.03495034	2463903.57897767	2348846.9889215	2414378.97430501	2168650.00016632	2262583.63768346	2512655.49987166	2378360.04596294	2205828.97681235	2186338.01741445	2050223.98257819	2246413.98364811	2011699.93194942	2058919.44436847	1718831.1670474	2183698.59618427	2307163.25986841	2263768.6481774	2005246.74888604	2067683.07245449	2150875.44607688	2436596.10063246	2311765.92176239	2228540.66365575	2130549.03817752	1942149.33731364	2329445.97861076	2282036.96708959	2205780.91821592	2172136.97147698	2407038.32078596	2149877.89142126	2011543.15748401	1931204.92984172	1767709.08845453	1826871.21920342	2334513.63817962	2143241.01667083	2243965.39949535	2155382.27109762	1977132.48613585	2202454.69732926	1914380.24800613	1901874.34141539	2395579.45322486	2221443.00051669	2226151.24977863	2221900.39590201	1957033.57445453	2183095.0012479	1851597.72779522	2163506.82466354	2039121.97631662	1928482.03660769	1847374.87333831	1519970.23068178	1846023.74671812	2189012.98291295	2331819.46527609	2530318.27817594	2032033.6325476	1946193.34167631	1882893.10969667	1819121.61144933	1996353.73620532	2064012.58146193	1742895.90805957	1648975.08336303	2001225.46844824	2290801.67182012	2169001.86645336	1536267.66383229	1977831.39362804	2063856.82753246	1964281.25386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+"825.615"	""	" [75][M]"	" Precursor[58]"	256547.390719673	443129.193281113	538095.187171829	373828.192960336	437856.783784473	420417.010775454	528555.832152719	282045.983486894	252090.754882046	328946.516538677	252307.968389017	287273.747455525	344646.471964213	165985.167690447	427288.17981836	617910.290660302	621602.673464068	691789.692391207	485155.055045771	331047.084117298	253157.199521475	431663.707852566	730369.173426536	598720.970317862	731209.44121534	662912.198959792	477660.794691661	513744.76663926	271720.643898411	335330.036860078	258672.569214323	261683.590284232	271493.90125986	196436.198165066	190789.712482601	257598.700776932	460946.803950543	512278.401706794	393767.691196618	361868.953215374	408404.684324763	307873.142680048	585389.141053904	532319.513321774	608053.976075042	404628.267809606	385080.718431852	619690.562065885	558293.780861871	524121.063725328	450609.880782162	278930.067560418	227223.374569777	235069.535419511	284983.253483082	260487.105241932	316348.355891987	325331.45587514	368400.158901669	251478.378787334	211604.299267858	253454.827687322	232675.190089813	364986.982541638	318141.280074267	386177.98946237	385649.016337096	756495.261675404	669226.899242882	520267.633839875	733845.889743636	557077.551858984	364827.945551731	260404.985217874	202999.356119332	330289.584981906	241764.835065677	195351.841722864	276445.385966122	271539.506416582	305026.165781407	226682.14459148	243397.651346092	308682.094606531	275333.94892477	258762.507621202	300387.276849654	286653.18978014	305747.009420232	486466.297854047	385103.412533399	411964.353015391	480261.307247595	308127.54974014	416039.195813613	423352.120610992	432929.301707084	333468.020388592	311326.595831957	467921.119226782	263187.507631639	299659.798749587	243553.95872845	373395.142431526	250504.485662399	321180.345532882	237631.097231333	196280.628648971	292330.000253411	235526.371805713	352029.012381383	316597.125185835	450290.376171215	224430.169868726	299440.38561028	536827.686620146	679006.721439452	699309.23524222	665203.794601162	366714.871376483	514229.281602429	598546.930870321	439720.285089106	307643.764785795	270137.106622159	311692.724765589	397007.323435358	299530.984041185	205324.084642881	224351.381157244	275684.276374757	282192.83626702	299722.517638106	306215.513312391	225330.411121035	282451.304719374	640491.520277972	453872.724968966	483217.072171211	475517.517443407	427325.674800664	426717.090273827	325343.964923872	394977.613826695	244878.870557213	199824.953575014	153809.221767843	609943.941827181	480732.873404013	341218.050642098	215167.634074576	315405.458898068	370406.719773353	247051.124404296	272694.781424163	239547.262314345	228884.552078153	253985.038521517	373504.90100869	726780.992215718	559924.173902669	415535.685870508	624650.490724137	710504.85503018	314222.587828499	208449.990452367	177904.845916487	237548.985723531	766575.457540664	587812.566508786	757647.207589286	291984.974444367	394883.003747481	285527.085877637	230212.824310214	171433.957442125	191644.174631105	304483.858436727	251443.997373454	212961.563175733	290005.679040355	707566.228861763	303242.172318072	611476.989014044	650498.315221113	399867.943347219	226360.302278573	162229.562653262	281533.141595599	258772.841577008	518623.282417796	583190.358432034	431609.45818212	424757.450634308	329951.74892001	202447.893132596	282733.136411328	208607.823661295	210653.283317681	177728.050618739	205598.25545066	237244.406502461	265518.042399912	220606.777096963	278680.462314446	396839.706666262	262939.19433551	214060.034930312	208082.959289708	141862.108399358	398835.014375294	551097.095652717	397420.177775856	235366.126237481	345339.900553077	269601.992230224	183878.539610647	195554.754012017	219786.12406814	332294.817531915	245118.851446703	184363.623356372	215348.514614127	190155.109640627	310070.697717662	332782.011013652	294425.300249703	295592.037964207	255308.748288582	252556.311584065	403579.909713516	446019.506533935	469135.246749891	471647.234597836	395179.837489	416194.967692927	246801.113621768	155317.806438582	206014.300157616	219623.861196673	283891.485918718	229368.552361018	255799.495629409	199924.556645572	256894.852604158	268770.550795913	277966.366621302	167154.389066366	232445.607164112	176016.997014462	450023.033682984	378583.444387097	361564.218475854	410268.279484439	432296.325746341	562107.815691884	416914.439300385	185424.168128882	258801.765042694	162110.190393059	189321.757072318	408462.969922018	237822.009388852	294272.887969333	291779.863000182	300344.587663973	387014.914302132	360800.646711443	272695.908135755	260263.875783741	314783.045342518	311390.74949858	575416.687800006	269181.697099148	233775.248025057	246716.681883751	540447.174046851	294388.480978461	362922.633009289	200012.919413571	223922.006411338	369500.026753946	407991.39823467	382381.263313272	615752.895323762	509937.070535212	527932.417379571	490302.539658881	565165.005803111	453229.18561044	346142.982367969	338852.490445236	563172.089693411	618509.482036531	262086.3748746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+"825.6219"	"[SM(40:1)+K]"	""	" Precursor[59]"	740260.193158184	1189282.2714736	1354185.850297	942536.605815466	1118055.55647424	1175697.17449828	1274225.34545797	756237.288689191	703991.638944398	722984.437183334	680398.35205398	648552.216217769	802526.923160764	547583.281042129	1034353.67050555	1542368.18961622	1600985.76471528	1819148.93294123	1429230.16398535	862810.903639005	691364.963914284	1143992.01460476	1889980.31504267	1646273.57295733	1873694.76534743	1932648.49502418	1316635.62907347	1355602.55580422	822604.522201504	904741.207476899	715129.162349367	696356.184766222	614538.458938539	539186.949525184	577114.631313383	718534.477821043	1082714.73605883	1306391.31182721	1075621.66559282	901401.541384962	1053827.23287301	770169.434021121	1529739.63145371	1504716.36826418	1554537.1960136	1174863.95900138	1133479.045546	1776973.82327542	1527649.81579367	1502883.53179209	1222207.79294304	748065.207355496	661194.266590023	694347.84118316	769617.860678911	705580.228794154	742665.064932571	821629.05744027	905492.185455213	765668.36908726	709360.742271913	674080.869468772	584950.656217637	1006585.77459472	916876.64737498	942733.13246179	1091907.04246076	1908910.89360575	1896727.32588901	1434068.07807996	1959739.66336356	1489533.65425675	1045849.69746796	731198.880317251	589464.179436067	895785.692193436	679771.421893127	551164.685683478	705144.014522633	688407.978861801	829896.496881174	577467.182452292	764879.759101323	857200.872785352	744507.146113249	760900.541114471	844329.651594206	741982.362682785	846734.71413315	1338318.36774668	1101804.95751084	1197354.30872779	1261998.47161811	816243.951307149	1105195.30094292	1037606.61253185	1201788.40000135	948160.285733702	905341.020821543	1267451.55866189	768581.757579491	776524.937599806	667839.66153477	887874.282845257	747600.421502829	802305.479014564	674716.155404301	474604.370055369	640747.642373635	663016.472658079	905630.184718744	819430.505570191	1104936.63498353	644300.792586184	871180.633581796	1449751.63923847	1743173.89119746	1846303.47632026	1863579.22446835	1004056.53618349	1409356.99016106	1616697.67130652	1195796.91284093	773410.969693072	701427.485987745	877553.09186011	1016718.52734141	602905.1874709	571095.071486186	608280.173995345	730720.089991135	777049.526927444	743142.750428578	756765.523364261	632995.357098929	696190.256584753	1693245.61578997	1320484.78716757	1241032.02666777	1377630.46137334	1179893.2505691	1144782.94362894	906996.051261621	1047351.30221836	684326.231059259	507989.669244239	492300.999681383	1575324.35458239	1290475.47844798	903063.420448265	616664.023324036	791718.108687181	923623.581657376	656040.843588436	719848.455039056	678846.923901621	641076.660306547	726254.075113763	1029274.51406896	1812418.26490832	1521627.42869425	1082050.86686004	1696539.3515349	1893023.92518001	883460.350799297	605268.206496148	514878.48654143	635366.509475361	2051550.07592873	1689889.84724266	1771444.52562197	904679.539129905	1154041.83619558	800046.978261095	577319.129417453	524117.236250829	499286.069984865	764285.154757848	664536.43458544	595100.504245536	889134.489200007	1846905.92575131	744112.447092389	1557973.44716012	1780172.01827432	1057335.51723307	682868.765964783	513934.495298804	847026.747459529	725276.177757776	1374483.45317799	1537411.72480758	1193751.45578121	1146538.08351696	945825.710806291	597666.033113244	764609.827617947	616503.634385177	623560.694715071	528544.714751933	583060.185687142	694467.376534539	695787.779983189	614815.7557809	798426.095863722	1112254.60687462	724748.105783524	611854.936351564	564197.039133222	465771.95907274	1110190.32719257	1422329.65643682	1047846.67168619	614694.543917513	933948.69551828	767118.33501898	526836.787943882	583685.227653645	622944.853027979	853682.77855375	611084.163966354	574094.233803116	621428.826489733	624963.960329194	789597.343946427	875346.971654377	859289.573005394	797057.050230976	678497.615883127	735180.264590652	1014716.54462348	1255087.59572406	1392210.61859432	1198945.82976918	1088223.09634742	1182142.11935358	749118.274645222	539018.147862604	550312.247458495	596616.119788499	752972.040997106	693794.030812192	642952.231285215	582973.324788263	720182.920390442	749425.589018726	786992.609472539	578632.776841978	733598.491119172	513911.718817898	1199658.67499024	1150777.95194388	921501.061409585	1073506.21362891	1210934.91107037	1467548.02613216	1112175.17122134	561416.942034748	658343.355540308	526961.729237449	614637.878447502	1017123.36547909	793573.757797762	881815.490158122	781490.124954758	843357.065779133	1080032.08463656	972303.170889049	722708.372476487	660241.585868859	769870.763491708	930416.260277684	1595599.52198562	686767.432581884	690302.575304313	752509.03594666	1505676.86018236	915223.946830521	906145.666622686	609834.211292648	618779.208874555	961427.582928547	1065705.97842403	1018245.57795224	1583764.30599854	1417319.86856118	1424890.68182064	1329516.09228737	1453859.27645329	1216746.52975399	924509.36907048	891147.334307484	1561142.24584822	1693325.0575442	829070.406909239	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+"825.631"	"[TG(47:3)+K][SM(40:1)+K]"	""	" Precursor[60]"	647873.804903779	1051437.34915815	1159283.10177941	776854.339486096	927918.695839395	992726.09298654	1096351.95523447	656726.997280671	619965.549736817	585963.239820877	568261.818150355	530810.271372613	654746.341880507	519688.623827428	869237.193842976	1350168.24650041	1341107.11895044	1568515.7866034	1296090.8298266	727861.756420331	611188.895123304	970215.229578687	1633954.09715669	1448076.77851391	1621272.95654602	1755411.74736495	1169381.37055431	1195965.46885687	738239.742989128	761765.764214185	641869.905675568	616770.78689606	484719.543235321	474327.439359336	526136.755771806	609349.114963918	894430.000354833	1142746.40471572	933002.536592092	755611.117529154	873492.6670732	642544.171037	1346464.11361861	1346226.72160427	1361731.78000534	1053779.41658401	1066482.30665264	1652881.92550312	1362921.55450434	1341508.19383779	1086723.651133	655058.037051819	588591.364735837	638157.176192771	661653.703554911	585992.496740499	592532.600198924	713544.185899989	764055.177676856	703511.556130922	644462.398347878	573643.149419639	525786.222150322	889964.871210316	840154.164246977	807083.297583755	960478.055272951	1630408.88546802	1757365.07897948	1291216.15472193	1808258.24274701	1298547.28933463	930554.670623774	660080.678643387	545630.709860416	779670.653790555	615873.882454101	474848.777075857	603635.208202571	614787.375977288	736837.321254972	483894.752544746	669630.219310065	763240.902579595	673517.97204695	679286.80568145	756750.616108054	597796.895982231	721980.708180515	1228992.98613932	1001757.04229027	1084949.30076671	1099984.2092439	716230.935895964	938020.457271045	866302.71509823	1095381.15552092	849274.321090622	815132.987779353	1101448.85353351	691287.896701286	659490.341254277	586651.79904818	720725.404749878	677202.466888504	706522.589596316	607236.348923978	410038.811440679	508988.195889976	588722.673283515	772075.643542877	705356.631055304	926333.554739335	581607.211163081	771532.176765587	1285773.39757894	1537429.60175243	1587110.41404446	1658370.71869181	883279.342324319	1263843.32152622	1435118.92535807	1022779.9967527	661966.862733117	587784.652834723	730724.462115424	886490.204141822	495509.126710392	485251.927329808	529010.610565075	651272.877078735	691623.676893316	624402.551374224	667213.445786535	562354.845775518	597512.810606514	1489400.10381332	1187353.11339145	1053013.5982672	1303085.34844344	1080159.20760525	1027204.15753188	816379.201008822	936690.835873882	604916.749614563	436927.868346307	449196.208258993	1397455.38381219	1137371.02749021	817476.213705631	561820.64531043	660450.916371988	760928.710121214	555428.323061018	617024.356812572	583672.635265267	592838.14135309	620468.498612837	900961.122580767	1572202.03360289	1397373.96374221	934398.387667862	1544801.79816385	1617040.84687217	783009.619882379	550929.923247393	470816.309664457	559124.944271709	1855449.5545064	1606068.49963746	1489668.94740648	823627.933478683	1110651.00338298	760115.844488046	487944.480370421	493779.98095818	424796.23698272	690294.575631634	565423.619945117	545807.554574235	816083.590503425	1616525.93855562	625574.59569529	1341948.29547726	1559572.23628674	931748.072690193	627104.546147868	471887.793981501	792165.055308561	640338.530804537	1243724.59475065	1377893.13588265	1033566.6604222	1053982.75406256	874611.652791038	565575.113167942	676969.621598517	551512.877875626	583812.279657908	506963.780698279	492239.566044268	621074.625727594	592101.86333253	531502.209901681	713133.42011064	1001512.39783349	631645.516878097	549909.829450624	509363.045367002	441052.934371256	1014619.76551495	1279321.87705435	909801.252489344	550446.322458019	830265.558473325	686069.353476662	474570.305382605	555259.373933372	589295.007327829	746457.86463157	539217.764711432	503471.647505709	538574.703257685	575299.286906098	672948.082409197	770597.790585155	763480.788711683	681511.794844763	600188.16813886	662448.195135373	843101.106839525	1115204.53225594	1300210.6293978	1085662.67246674	964639.994734045	1042402.49053428	683758.009522521	486850.385758135	470562.577216308	501981.456330946	674526.458201399	627214.318676841	541593.604871467	531911.591591629	648933.043153719	663554.188872765	671013.175187153	556200.04351763	693976.151742894	443076.670124937	1048365.6725265	1067993.88488947	803610.816841934	961526.079881015	1054239.39923279	1268079.98667805	983145.297827045	502315.990870476	568127.337365036	485786.540418346	554416.463101809	863412.814904875	781701.536044772	796059.856680382	695961.189900501	752630.716830471	973565.804379122	868834.557956256	648052.243688367	566680.178983285	635920.610010315	870201.731430505	1465582.11830552	619868.817021665	661540.12884834	667698.129380601	1402588.89936658	861041.803181211	757777.800457381	545018.191470843	523066.658240983	826461.478532603	933674.64828813	886658.226623005	1345114.28061471	1249565.45449688	1302667.56094729	1214631.47737693	1271218.30721402	1086183.76881205	804763.822702275	819637.812479306	1429865.06169648	1513847.5817349	775079.537383863	11376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+"825.6382"	"[TG(47:3)+K]"	" [76][M]"	" 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Precursor[62]"	178959.337644652	114629.949822804	163403.338876666	142662.723077299	143551.123078507	158616.930474761	136038.076762298	185893.341742817	0	214674.89155513	129942.327573311	143300.263540526	170029.688188501	122934.993400497	109796.010843967	167350.749781391	151254.143049711	143685.9628931	131533.157885764	156727.412957959	287095.786654033	121602.411759333	143645.665052488	137851.339385157	149168.709896843	158954.911062762	235948.589633799	197915.817597583	143278.175181656	154607.632573138	165211.131467478	182742.412606418	165536.010106288	118991.822301503	131392.783100024	162228.465879983	199897.860898423	149757.954341703	185411.396559558	113304.744589042	136196.945355873	128493.072267224	158649.344148141	144549.073162315	171780.707717915	202366.52119877	211972.119284477	230777.322600696	179567.364960476	168641.71915167	149481.897282871	159247.936859182	163978.618205531	0	161472.963140168	147804.880708743	130104.129790708	183859.47317677	130875.364741279	155562.04668555	114996.253766082	205579.222414783	150186.92791342	167492.800679739	152136.360909345	135870.323737473	119356.154240609	190520.642473416	219389.246702845	299995.414983534	262810.456266549	209512.749717644	159380.571490764	104598.239633448	109391.037390159	122437.780550048	123958.176995034	0	119443.045464138	152926.844531754	187230.140312552	176239.442549123	196114.709209578	112143.923726058	0	114960.08604599	125386.200768838	140438.793764029	162304.842872718	133022.449026502	216277.085826181	186421.692765215	113051.589164437	162207.492395093	135440.749846075	196225.674332747	128272.919822973	179877.637847904	157494.69884199	165822.108717086	137408.850766842	133899.18737769	143180.677649924	132442.58749652	176683.485788541	125669.045773647	150528.456960729	123964.329329574	120113.879953354	101980.531210167	185360.70288017	181297.50968118	164687.475278919	145987.522199186	108789.388616728	174882.36189157	191695.299003092	198899.964115964	149146.474391551	149350.145183222	112546.979232372	142156.104157565	139779.121381242	108984.74202398	121889.295346848	158888.894375574	155978.219354302	101556.494903764	132653.094395595	165486.988099366	128367.560337142	95387.816779436	163125.356315781	110735.885598396	167714.664343693	153369.858133531	112965.716714624	155417.186550675	200381.013377786	194399.429860684	239733.123569791	263346.969131632	167732.959196337	174792.913413282	106809.848397374	0	162717.715213153	190459.097207178	151064.845580559	168495.459306034	104773.742965918	115151.867112764	177527.174806005	175300.000210984	149109.335626364	197445.940150309	125945.662069336	145164.668394028	159583.170369828	184801.864265724	247480.670978479	270681.306046936	191582.773619085	248338.447886664	188691.214904621	169732.503424822	133399.606181126	143018.244347986	229288.886367139	181471.462581543	162625.488735513	197257.119856152	210816.801429968	145234.510080371	129685.178860595	121028.480330296	149853.259712747	195159.088421519	116178.159944194	134428.080214407	178385.826207339	114346.616091968	138953.979538483	150059.751164189	128803.277289734	140061.040249254	143263.966506066	213913.223996227	174741.853495166	145457.909612366	275047.060283369	272837.467258657	220735.992405324	171024.885232494	117011.130181324	164506.938162495	116348.078991151	137719.241463185	158133.75636089	115490.915537573	112912.792137981	133617.297485657	142680.517063104	127519.230383998	193919.98699966	115302.708722734	119014.050414973	163526.818415066	171390.242443188	99882.1795649094	116450.24238569	252821.106764389	200697.405153309	182929.165770377	167097.048563973	101496.250886157	178213.58341298	123663.476743592	172876.734888005	164897.651021566	162298.225161173	115271.086321137	117257.931957447	127923.683497264	107603.433592492	148672.3180009	175146.746204486	134873.452181975	111938.685922698	166545.535645323	172937.631186683	156501.566920151	150126.578500449	162152.752309228	133169.343810059	171903.254232661	154846.71556019	143644.122214149	185501.220905071	149304.828335423	98244.3685783819	134881.18743506	110404.937257895	96038.5151848275	153936.158880931	144116.891997254	151650.666252281	148638.124485488	105961.902012764	110990.909468966	107153.927638798	145188.655374801	103335.917254359	184084.010875579	208116.542826609	186038.311935375	109205.858848889	0	138035.932283341	115451.184049171	185418.60628383	120281.575615281	145788.016259736	115860.025673137	127995.902017895	130426.825471628	113286.069695999	158849.316897522	107503.010710945	155332.112234135	0	160729.578300928	227368.408104276	114856.480484254	180846.222052786	174914.731478393	217183.171119083	196717.742171388	109754.301432559	107077.468646055	169582.060536416	182462.848655964	143605.441690217	171044.14633348	206087.553197492	160933.661220919	93683.9598254775	191766.645985999	175420.41407901	148026.668541806	97667.1537757832	150712.038412646	210410.776535952	262294.115230352	0	143677.350754307	228429.137883217	177658.463075558	185628.356526799	166311.792579995	114856.418665419	124527.307170332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+"826.6285"	"[PC(37:0)+Na][PC(39:3)+H][PE(40:0)+Na][PE(42:3)+H]"	""	" Precursor[63]"	298101.020021106	582611.86735035	472623.098934172	517110.099991804	506484.831705233	693623.100164795	651244.298101509	413311.746741211	305921.191981165	313786.286196284	457729.356122827	458769.791886726	192201.981626834	285909.539997482	521080.581676708	669977.460044999	922862.240560718	822753.317155104	551192.097995738	354792.789810845	216309.404187294	659023.47103677	794836.322484034	951420.5532929	879047.040206346	966963.238395631	841713.075971246	549714.82054487	402422.498120049	300910.366338069	410579.954034037	321925.351515428	296926.652541283	225942.444400186	250465.668358044	380952.728101691	431741.83367838	711742.270927202	447763.912992511	391553.008610067	437302.526311235	343515.796409534	660908.925494559	921403.391630412	668946.72530999	764014.92090407	698492.3203135	902947.084771853	809121.531916148	912459.231394765	629497.32960795	363979.674792936	296854.836337611	332849.524708744	284179.448366085	347949.940756997	335424.717421176	469829.507729212	441365.764239573	292062.349498523	439770.557937079	442361.290412995	257015.23395187	494112.380767422	526833.805201831	391238.150893686	573331.942945513	961917.420793491	992939.720392646	737825.258489216	1001916.66761343	713350.320155508	457206.709117988	504772.743649538	352764.454991884	388154.68865654	356948.468308347	251888.248345214	369279.97959734	312401.573729102	386285.037744739	368083.626496255	364525.750246816	490495.765260674	355743.984273852	302704.775948639	358137.113534343	335507.904178153	448092.15675256	545684.519638779	463225.846366721	568253.308162648	523320.041723997	566502.366142732	544126.102894828	554503.270941887	592348.764766761	398280.210346136	475574.792908208	692300.380813565	384702.380161794	285754.568482292	323027.192742021	403576.840918866	409673.821608435	309594.260718144	400722.972345001	279212.532833653	271746.263421441	287332.753606077	491777.169268204	337118.446779689	480097.913136006	392527.151395978	332843.706024416	739199.346931988	829508.77831764	943855.154905284	988443.536639376	453326.555952878	768231.54299414	866719.886246776	501522.064499257	436033.164712547	291462.717668019	459777.10877287	512639.425451272	419259.403409235	245848.872931235	293122.193339421	345642.0137025	402463.667277017	336474.262285487	446223.909788435	331668.344222844	353981.9690109	611654.414709047	722226.353591171	799709.003769303	680050.871416764	579699.847088553	540300.421199478	476754.319749702	519904.41812772	288953.957068203	365255.350638299	259156.458165166	755991.103540905	593208.486575274	330146.544474251	322604.150041623	404654.179762921	398703.751984943	269794.220740698	238248.947878121	298117.644100506	332387.326234259	375292.036282015	458671.761037524	1011147.69664405	838598.294694844	556086.933723596	774255.085238886	832884.859491591	468638.389891275	338049.575548023	209920.836586547	237991.170027165	729055.248213447	833931.398377734	936690.704586183	535047.291184643	589462.695547882	449426.016283687	337891.206850009	294648.941068982	239269.441947033	389100.515097512	323217.094446067	284550.176191152	417191.436841644	887924.688636976	351417.771777671	791178.23932291	883239.620843436	550870.842738915	354312.405412622	453307.069584197	452226.750434532	294132.156961593	645989.827966537	879779.424778731	639517.601834945	521266.209888818	482080.314480851	283201.429133537	346765.562565492	365519.224239781	282627.201307552	366375.684427774	275225.359763643	329840.509024026	517538.530243522	306982.437260985	487864.501656911	576693.508111983	346947.116663963	300590.294111053	374071.751784434	366443.165411769	563231.219737977	647786.127833135	538031.204651023	289535.708780263	458917.963681715	445594.357968139	270722.79564761	351448.758955583	186065.026472938	280185.336625452	324462.793456811	331954.219001359	215355.832768438	254927.427596449	446269.353293159	514214.540288438	378451.383280741	314543.664060831	337966.131108509	312226.282274225	541988.807915874	622558.176608871	746805.157869875	574044.120358809	619443.827497092	484742.340684163	419147.994640393	221744.565102	343953.851139101	273060.253968259	385987.022338632	386481.430976534	283462.009142813	358816.994021326	281505.400898727	320461.905626526	378212.725041414	427296.533128589	473326.395417061	328645.243484481	434481.231115832	694130.128878137	473976.115912178	401974.960473352	596678.135484233	880937.571850713	443371.015308995	253368.369944695	374108.837960138	365317.139946926	346272.687194147	494856.909343338	649185.16729781	439936.488957089	372695.497415902	433556.130421188	592875.840461538	400298.497335502	308722.000787522	362854.710009583	260823.544919662	501249.635385777	947381.867272684	279528.924168891	449333.789756767	489858.060860603	834129.357401096	439037.661635142	407089.101434613	275851.933749043	361157.770678655	374955.852669542	593685.152139549	565797.006496427	915114.671545074	662533.400516171	756640.31756108	598029.244497191	705149.471109446	524463.306063525	412630.139838657	498684.299573407	964858.427357815	973178.083779513	407279.753956009	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+"826.6375"	"[PC(37:0)+Na][PC(39:3)+H][PE(40:0)+Na][PE(42:3)+H]"	""	" 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Precursor[66]"	542254.438811018	370070.849264567	318471.19259632	436792.002152334	416572.403859273	258992.034588145	338427.145925823	586493.157131142	441620.578175706	455406.070936073	522884.473679116	410636.11122494	357452.267438784	451623.166622022	297490.258836462	311172.543001639	219018.955940168	324952.429450854	385274.060362438	466755.447599654	416984.716691573	311680.542917406	299754.876106478	204341.630373223	167580.428579726	288707.993643725	348119.167505148	395284.724827212	434340.296572087	408800.842319433	391842.263896395	304748.900356158	474435.724464684	351475.739600108	543039.961875397	299667.813378495	413887.123224216	408187.616887497	283034.497685833	329952.906201787	422319.109847522	326254.531383602	200338.027311118	225531.246475797	243003.913921414	292729.498720669	326538.297284441	152797.876163503	252577.095080618	267607.067454395	201830.331929884	477489.970047241	414602.868021222	445241.116808899	331395.408418303	399234.338798311	419630.383714257	419031.102544406	418626.234850186	294306.137154166	396384.791483756	291565.750394031	373627.362445724	367555.911837938	338719.540567092	345225.014553971	430017.291311196	200090.215963296	427016.750416949	229384.944876971	203843.454419797	297347.064419873	339870.114836671	421393.98231283	336858.321756007	495901.772522699	415945.807166117	442936.930469292	398754.680278153	453556.276348432	560360.13180909	400549.076367797	373448.475141078	413586.600162356	306575.363065333	412452.342850487	281108.586539973	286747.517916211	362957.929685348	327683.537961477	279331.251150783	356880.386889273	360113.516638897	475672.650169268	420242.881858461	294314.990571994	381999.455859123	435524.062139009	460479.317721368	320274.093492138	501124.678438068	373979.990051509	345568.567062759	297669.6086585	398356.968503349	268387.498426984	436901.45748255	536737.868799605	375373.829816922	457343.425764346	301938.797898173	441387.316515335	447276.433081494	361417.84178423	432965.801833085	327204.085385046	235211.567943469	327787.983265104	217497.52277471	380977.188701596	347102.706636161	288541.323319033	389087.433471222	352319.90978644	189717.625854369	349181.24233439	341432.954228512	470746.122152601	554065.912123172	321832.308388912	225631.070619702	249889.756928117	384845.876378689	295620.828245547	507952.471418743	393584.248581107	400202.520761364	334969.758589415	252397.678997693	193284.292191455	298969.606644798	285460.461435842	325537.444952135	304025.502121025	421011.867969742	437710.942320305	333968.29411226	457564.260408106	395459.85950854	339250.958244756	405940.91018444	283856.240843449	360877.487516321	481449.459791671	583528.003083392	439586.256698424	318096.321738404	379836.913463702	448553.406733707	343645.119145723	251559.418545328	207301.469337478	401747.243124234	394064.120901225	406296.872892046	370974.992083875	404787.3818292	380138.308495008	179475.405001575	191039.956889509	369733.208296765	311201.412986475	379240.476392776	586867.694786546	634229.737570632	312377.545941132	339491.783960478	347063.732443347	430152.03500023	411772.749332441	506920.335354447	403840.612278939	316884.591517202	332556.729728677	323365.562143753	301516.389161399	539146.316480797	195864.513918032	310908.634703931	403527.754902204	320074.527562391	222667.410314664	263426.173839705	258128.101474044	334322.701542671	383219.611701431	395366.321025319	363931.280459456	328845.055619406	251752.688368162	322464.180109421	397099.570471819	358343.869708696	401761.998647954	430308.237631678	265465.879866909	543714.193144789	321888.334632821	367412.811208776	403984.001628222	519043.189249568	197542.779829839	223595.325463314	433336.715226363	210699.263954684	304996.739120701	642976.544043828	586489.994009611	364853.992600859	353947.862887325	461366.245652167	368603.367724279	493149.691990569	386605.619197899	351302.655873838	520903.404110985	459935.666403593	250166.26825932	343653.990047711	331543.35291496	342858.541273919	343620.909279127	268648.664512243	260322.676572451	280351.036353008	519766.438493339	412905.788607958	542703.491927841	343251.628668712	360501.172093473	312228.992927912	389398.904637446	346532.768860883	272539.599179104	465982.412656737	499185.071293899	432125.999168388	411146.950459643	343199.159294231	404247.015437604	403099.949462744	522562.587023011	200845.27033381	354713.456492652	318915.554393784	403750.047782095	371208.379883066	541509.253221519	345450.363906813	390618.640432096	516381.280432071	390861.702850025	449710.892949971	316442.926408445	406249.277890165	339998.049642244	376293.318229068	330895.6878478	427961.942085622	416108.635738826	481223.512157237	439217.375047986	233184.87126801	373056.603476712	413947.300931346	460909.303580559	194087.464813023	316915.228600588	357734.092994181	319763.668038552	481342.187779444	288837.87343428	286367.855580178	384455.314017799	222857.556885773	328901.433655755	355591.227655558	478457.215622269	367977.905699987	440071.848962164	331101.60469188	319751.688734493	284224.622380567	270427.753153529	491493.12463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+"835.6129"	"[TG(48:5)+K][SM(41:3)+K]"	""	" Precursor[67]"	416708.331468602	314269.140339397	254855.472350288	357164.976128681	355395.472336864	176458.940066746	274047.823881749	447629.596561991	362113.214130793	363374.404157696	402544.331292389	299320.163949318	273547.821795918	378352.141102216	193112.044758151	288884.293161263	188433.455267927	224545.883698034	326969.697383904	352931.081819338	331529.281290739	245199.78055836	231633.379393523	176424.884780016	134378.375255216	143836.875333634	294218.809466057	318492.908499474	338976.728510156	290713.507812133	350150.711037102	269088.4091107	368392.179031344	312663.134354398	441831.38547058	243570.949871337	308893.694440516	321343.670380091	245796.016333316	263967.041973951	317630.952501275	244346.23584127	160189.872605832	176309.045384251	180981.30182975	247222.070025177	251689.602561415	122932.829226309	220668.192659299	213659.675016096	154301.79966128	392829.022371362	334851.784145081	387711.67558688	261068.299582124	345795.127575638	335109.385162687	297830.286823665	355010.730034264	260026.564454472	324061.705754327	233653.694625736	304745.554250226	298572.806968557	316874.648273151	256927.399007585	373998.072499625	162553.391344903	380467.459556551	224924.914596057	160757.689449705	266580.900245868	281236.239236781	364429.903538277	309870.995938514	410793.923460232	361851.108502944	335283.230297068	307289.497996372	352578.974762333	458400.565471804	331400.917498	304989.499554601	316040.649196899	254586.64384937	339309.972773584	240613.335524434	220789.663964	269084.802933602	279808.0711736	224314.9682044	314788.000035795	289709.143508533	376372.018164053	323361.332679942	236684.193488119	336039.543167671	365307.328396012	373110.508430002	228962.234529689	431197.908999865	295494.910791967	305015.007918452	242977.697370072	289343.137518751	255333.123024634	333022.412307278	475724.469639458	309617.316915101	364143.136318556	232184.758826278	374440.730445782	327605.461839621	287024.503140897	349894.451039903	235014.135980195	205626.18328623	282650.829014248	193427.26396922	298382.587750732	289165.629624732	215002.34063274	315144.694869095	297903.134579408	156734.206480424	272867.519234167	268226.374029032	387223.995505529	442561.208476293	270033.419465354	203957.52106332	190438.407068254	315228.294421051	296677.991256385	397906.241057615	311955.196903223	316264.467813209	249847.062861504	195399.485893417	157985.143270745	236035.657238862	236884.109916919	279520.86867059	275659.066236446	346513.807059729	370531.906543664	284953.596610209	399975.225592571	341974.146532806	302667.997222792	359126.236159989	221400.703457648	264177.868077695	355747.014157543	463634.04332235	371325.152717742	255993.027660295	323431.815213991	374704.700270568	264149.260579702	217683.40478223	174273.015075877	326215.032654795	283907.996613951	333878.213880201	331260.034469745	340280.145742062	290710.728278778	166284.797685038	156594.170543831	325462.408723271	269838.111795876	343459.878496186	468669.163789832	517745.035509463	273193.642051424	269290.528738636	302659.490943365	350234.174009864	336716.810032348	432654.084235902	335606.918498055	276771.243904373	271344.254687741	271072.870881851	271630.377725751	425001.435820378	156208.414871409	238975.511324914	338653.247122813	270834.104031595	181080.428722607	202758.123185131	238117.8043746	287519.961468317	335266.638156339	310854.008432508	298785.094004609	275066.453617154	202453.482365361	253004.454122843	352755.74558763	307676.745648934	342539.611078148	347721.138805965	239221.870933753	459155.116154518	260361.753171269	308289.988119429	360457.242993343	464257.895930454	128826.061643783	164865.756215218	377225.593970289	177923.202890067	259108.24656988	511059.319630161	505231.135311032	299377.262261368	323885.122292194	371853.48780362	318129.023878992	412884.672711182	310043.822623707	272590.714461395	420839.023713524	362681.878588805	187391.339614927	255009.670520883	295602.078520603	264525.612539422	253089.60379493	247202.85915516	220623.532400405	213505.177476482	438494.324700157	354761.169890996	432652.469211285	277179.972409606	303371.437842176	258093.164196822	306967.970731203	274614.524243712	231914.893827239	390789.456294065	425373.798731968	355017.335114777	335434.158799792	304254.959131818	341820.429015049	357198.986451732	435764.079196023	166109.82089155	284259.843675755	285716.182817303	321122.377147315	293833.717986043	455359.150509566	295411.80256723	333425.257451765	440890.175337192	338859.456431576	395186.996163115	262445.75533229	323785.051928614	282183.691837828	330298.839711509	284492.321075359	344956.245558166	375910.550835255	419195.365347119	408391.810344179	203371.803067775	349100.882364079	331571.732714168	386453.407666547	177700.411343649	259030.583735466	311939.734139306	251249.218576676	391929.877783384	254667.222113831	229705.53703735	303054.141595135	166489.726039228	280427.002791264	319392.493391789	397861.052996123	310600.770880111	372095.57436077	260192.417094986	278588.277128579	232827.155761186	225035.988686679	380433.170487854	314894.0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Precursor[69]"	221918.196566836	213823.006988457	136437.693865726	171122.932754657	0	153401.198529111	124717.691990773	237396.073331569	380123.608585977	193976.753623429	130194.277249744	146477.319905029	209758.246404288	212272.266752389	165590.928429694	186485.418264192	184699.570964054	198604.45313057	144195.557350891	131730.976302498	268819.626873729	197409.88778554	185622.853519742	112104.614097835	268247.848361597	154961.218040617	0	224071.117388729	201301.574546511	240018.049368933	183933.3102196	0	245085.394436318	150460.500987679	164410.555952122	189307.290933592	194310.013561352	230883.334262978	154540.644477798	190530.591614047	192142.591072271	162808.100693975	223386.848186678	0	113552.256303331	166469.461413545	170422.820665437	118748.474046782	210104.007369045	0	156274.277759774	217971.850711037	268628.598320769	121834.959868031	132611.478457218	217315.373066654	177844.551870352	274347.151572227	178803.551116705	202872.306670456	311066.559464788	228471.715679285	237673.736011173	209514.313683652	206779.767133798	125455.830271474	183067.017146402	163754.026334549	147637.697766992	0	188603.316957202	119219.217981819	124389.241850303	219555.331648639	197189.890699993	184174.457634341	201704.672878735	156812.273112113	185029.377245912	248592.315971647	160506.552510599	248898.543668872	0	255110.283402816	214715.16751655	162224.626297403	189890.912078699	359901.725428409	163988.557873316	121476.833416403	217937.754518845	142214.712799461	156015.115220751	174710.257454006	142818.110846124	284816.507478244	136237.230508136	149924.509685772	131191.550453442	188211.848603331	193493.938622582	224978.742809288	195840.409257192	149041.094530806	229402.630418477	158144.526879947	231429.133909288	205000.751525904	150185.205548007	215846.016448019	174843.926384731	226697.121534324	136625.424572735	112315.699882991	132580.660690527	170126.570403105	0	187404.488803971	172046.567735771	219952.536191552	316485.705263863	122196.783042992	246168.19870727	206648.745091476	140346.620343265	208474.678797707	174303.962349869	142479.251659712	290904.395980075	158879.253146635	208623.723161203	161443.337317722	293032.568644692	225382.103512104	140114.84159274	157630.272926462	139442.911041179	208929.66644616	180454.762816298	142598.370692411	231657.556656586	156915.932154885	192764.936002667	251858.564567861	195304.802171382	245095.636022821	128238.546434208	242957.06888106	159785.332427595	165325.898987606	205050.977197805	192769.099392939	303728.146738767	265597.127350088	163910.436646435	137019.279937726	201108.538936683	237070.978300342	163625.590564054	243885.005629203	0	162083.841811096	191191.992223153	277596.231058221	253055.562453431	254540.873272578	238049.818744115	155138.291017813	187668.225081869	139637.584058734	0	184047.350287181	130189.700271337	211623.223141489	224991.634202118	0	161198.251716044	204074.753932218	217614.962290048	271059.321426564	228103.318055358	155107.779219973	192702.117598531	265750.316534372	158328.60912892	135284.461364148	214465.765491299	166174.112831652	145112.472540909	226026.169102195	236927.993485177	162364.987540422	111994.087885813	161543.861049277	150474.492901109	275422.244203929	156309.600698898	195394.768829294	123162.698480519	246435.164947199	214928.603949482	214453.629473395	178487.044396048	146633.177414609	133397.28413178	149792.363760453	171480.63855911	155418.763802476	212126.457190776	126502.130555002	141652.337509132	130123.753838141	164083.352696298	255302.959832413	174071.600123265	175271.18909999	304696.432604839	142837.572856155	244745.046593745	130553.134416395	232148.877375253	124465.913612043	125569.83258101	150880.604784333	247684.335408311	155458.159999199	251633.944481808	211878.635724744	185227.851366596	0	0	0	138472.880935503	138877.480085978	0	226264.283842258	196370.661382222	187472.997796636	181732.798384549	147190.945431135	153870.499099453	128148.493228061	230753.209164748	159682.169122703	0	178989.118337476	178879.227524535	144740.017125461	179248.159747015	192972.958753304	0	131352.677985057	179059.063194651	147413.637824137	0	112047.477118935	230663.650253466	0	130695.672879741	160479.720699118	327680.610379693	133496.393110198	307679.170294887	171592.514900239	148614.65999696	194352.503284927	200316.27328736	144818.952806886	203839.006066543	108701.566925368	222214.807094449	240275.737444338	167152.958750312	135332.220335745	154571.716951596	252810.179137111	131129.713285982	157746.655036617	131701.901508069	188222.598401586	203417.481504165	151602.239839828	153237.314836197	143639.054758445	109999.632442479	139630.74265703	201453.58460243	237149.786949106	114642.233585851	135836.554979471	164383.7052094	206673.899104306	145251.904970873	156715.156233308	113514.251597564	123421.937954913	155192.014109356	149991.993890128	191668.061108462	164227.41533289	166742.474700166	174755.153149929	134030.626860175	125429.574075651	147884.403949246	0	140462.426304545	109829.413591104	153531.760081379	137539.857926237	228418.817951692	196724.211285837	13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+"843.6657"	""	""	" 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+"844.5313"	"[PC(38:6)+K]"	""	" 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+"844.5406"	"[PS(37:0)+K]"	" [81][M]"	" 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Precursor[77]"	843636.403476961	969583.621729222	990082.681178192	957154.71882519	837060.84999623	902590.334733465	998015.044410313	842956.336124431	855532.810205753	751269.16333583	879598.475569021	786781.728038211	773629.286108116	943041.750475754	1099001.03425877	1118981.64830038	891738.203294579	871282.305828973	1302181.99303545	949496.034066389	905483.285919753	867131.793430936	812753.176957795	702245.638436916	810662.460094126	823150.178830466	790433.364067423	844677.61131502	1112440.25450058	859743.644524853	946090.25990361	933724.377503004	720606.463804309	887320.168235702	957074.545506303	986632.205743522	918972.267669344	1089771.7949375	1194743.03565415	893129.907181437	778027.570107139	969040.77260701	893001.992467625	750776.251925068	812496.654573471	763987.369310366	898598.402372332	914003.092259199	902535.853142609	914267.326439853	1056954.6481377	917210.697040846	777331.925705961	901048.310349023	1009357.04407043	796243.946020479	915018.636357051	998182.503491629	900489.48694164	830694.461889975	827899.962812924	779280.477440336	871394.556567545	927308.100526717	911119.894830758	816653.142633774	804753.106656496	822235.924290146	828417.830854044	752302.389493681	801083.86945563	1041595.08506962	1260700.74243886	901311.74937955	935214.709761702	867653.880860791	912964.370531387	842082.416160733	819087.998279425	792617.31022681	800703.004543158	772482.104929482	710202.152418295	864039.045148899	810697.332125425	855674.500287648	865477.767045214	980171.080982906	961953.89848722	1089630.77711497	1000213.80821857	993169.589378864	746940.340082272	1100012.78039282	955009.329478137	888415.71154516	950400.365060544	892449.129727118	847010.899717847	1015692.71134683	903094.730382627	841059.664897951	829767.150493142	925727.353811495	866288.043867938	1095566.07201124	990171.134377758	681770.491992224	914332.940914166	1008159.45910241	1093628.82676293	1271770.53137828	1165661.67479498	797018.38004858	927380.749115159	849172.862290342	967000.873703758	938621.49480116	862495.27422609	820928.83830076	824656.872704804	1132364.16824873	1005204.40801715	853630.617383781	946316.772319721	865219.017712398	939235.970995031	902878.894561381	813666.347852942	912991.047967355	907075.012471809	878208.132027577	917489.699482699	957248.438601678	745845.316031069	832352.537651721	1003852.10707831	736180.880742838	832133.588353812	741563.130155891	777220.858674997	780710.113819305	1028820.21925832	1225882.66014278	870152.164991213	841091.697618441	997850.187420413	888476.234374232	975357.970596466	1093010.08592652	940722.392630457	899796.228922623	856647.425254637	776172.28998874	771700.805554525	702625.77579872	945615.713452359	901645.621024867	897260.915605322	850314.71353562	890920.040553014	688072.591996104	787924.06213849	767464.53174455	934112.961136327	861050.750272216	754195.394071711	707642.021138221	987762.42272582	861806.330546757	993982.697101447	871000.712964023	871075.235682446	1086711.25039939	970025.587589881	1024510.44195992	807002.266058316	1030598.77341318	944564.915699473	999369.123302831	855579.263935195	934706.203887056	1044251.087444	839247.91127353	1015155.92902125	1022747.430956	802169.850479939	884184.554571431	729173.111814437	721514.688285419	840842.704740872	734062.410368809	944829.274304335	1012818.38126983	1111811.6787481	973874.609995126	877842.794916595	901830.312730044	1157311.90819998	754182.004169534	936343.209502657	919930.952625545	904519.609172543	991330.145939346	929504.468538567	1361958.76027267	871275.578942547	816406.672490691	1094471.38754534	888125.861493244	838088.06157793	833322.257706176	815350.994892293	835627.809608066	1116578.59907265	885144.777112523	767174.691406129	909332.382564146	1015911.23529109	1033066.43385396	803588.714795432	963035.631339997	927650.29696243	828163.957419619	991123.778340156	1150425.79589516	890882.936673593	914766.834120044	928725.244521034	805853.299140015	1005918.16532661	975378.871631033	822990.398605946	811734.423751141	922169.32660485	1096832.77080619	969635.52879211	1045191.16778287	793545.172863698	872884.681430109	888989.466031356	960007.703742761	952808.744173457	1038587.49636843	780831.675414418	939038.91014377	780996.014330695	883545.754704014	926648.743963707	873391.620145717	922294.885060948	1074238.18933576	900789.709493223	886276.889276997	828739.409803349	722530.456019401	1022803.20104283	886719.949202172	983561.412651122	856640.088848339	886881.052257163	948171.641124215	939615.62167304	790458.583471774	972301.055733027	1127133.40490271	1076632.83027485	889538.752817826	889316.226745456	765783.190999149	778625.082428617	1046497.61110375	844689.592353737	829169.945755526	967170.971305382	719940.532567057	1070691.6473454	984144.276760857	940797.497821117	824038.573266451	841539.291665144	891139.136830013	873301.337379999	836677.766345656	1000648.22706944	957632.947129166	956892.807828648	875593.701783819	1077997.09958591	1045771.40084012	1000030.58871224	679155.107358482	1010773.35336734	992459.202758733	787884.917821928	885348.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Precursor[80]"	196104.089202531	398427.863893664	376479.739401672	291283.85759618	420032.407255177	249531.785889626	387554.562582009	269241.866600503	350786.52342027	324599.570942788	298025.212115731	304783.376609146	326732.27348663	296049.398229079	378547.948106215	509951.402832539	255266.402856829	400286.349004956	546888.545667251	364810.434248885	327084.895526388	381092.750847504	357156.400951367	238565.707789364	322116.610679254	241128.791010964	261634.366677456	354954.450145259	453606.557828973	267555.446255388	390781.577554545	357063.88094015	319667.262358275	360854.43246184	326306.53663546	248412.569038303	380133.391640454	399848.465286873	350529.224847308	437205.179577243	372215.91762107	306785.662073797	322410.953345768	310029.822402466	285623.253033828	329913.286647245	244686.529627855	440402.043601057	289570.209440245	292291.057192623	402255.033962594	324676.148012713	346161.251502558	389215.241593522	334865.509609369	336303.722404907	319511.530456986	437883.151617953	394375.417442896	350666.969578406	405875.695952265	362187.756767745	325636.150628066	372261.185215948	380683.790146938	344508.647557882	358244.070027569	340924.147021315	328056.89189222	329601.310424369	394857.833225783	386650.576112026	437797.015681909	381079.536575395	345557.025206076	381075.861369974	367226.457665997	239368.817321142	246784.61881568	314648.068699747	284458.823555657	303949.228400953	311274.499360705	336133.60538223	288321.245727861	365567.598301422	302226.630127774	359400.514467195	379527.539461616	415957.397731707	348138.219903477	421850.251195024	339887.575327031	518335.080581987	433468.8638141	331326.524014256	419843.980548618	368676.42655068	360392.147653114	381082.542208014	316896.199541276	343413.776506884	369202.702386965	404931.957272107	336779.610233	342646.789925986	387915.340546442	330991.200017467	343133.428464462	503497.219593112	367194.791377034	475124.795535881	444679.777888797	331652.187499097	304072.902228605	333244.738140433	285947.914115479	381447.776060465	313775.64749397	222979.882727194	309258.617225751	483545.461594434	413418.209746002	352286.827909901	389440.000544604	299440.207950865	339918.885265104	463726.440136616	349164.035674533	336061.067261619	471652.916681305	426188.576242797	307838.796446715	422987.543011158	308385.672605299	362740.527109664	429270.827908243	380529.309199295	333911.559153872	253005.828364213	348481.304866076	359299.231841023	351431.755197763	409193.837587122	333428.390146242	371728.046594451	280441.045400467	368899.745448317	387626.409353134	360437.095456996	345266.762178386	409905.358850218	376138.029608179	301796.406897803	364144.316610215	291117.511222823	352979.860479899	305293.42136204	394381.323213801	299785.358349389	391655.952936743	256842.352687475	272188.019319739	428585.704881121	401973.278794983	331652.354028929	279962.608341724	268121.533134489	362192.487169897	316575.382970755	399053.960713718	263221.084708613	400218.708662168	374874.288632938	414560.239054955	344506.850676449	305466.466870425	384653.917633789	339161.188497375	379208.747912371	369331.614672733	360836.364997946	370014.551570306	322940.287295981	360853.562841407	398382.509164791	376415.503599243	263890.144602835	349844.622770273	237307.570715589	344402.854540634	273641.388615397	334244.385916451	312132.601617981	333564.734731064	339590.73336713	350928.25552247	381645.22111925	432756.49733563	352178.167250367	367342.282211481	420360.096755863	356101.128854007	377606.117174966	342913.499349456	494825.450744167	354748.306420998	370524.731240642	372561.087684637	320330.439183857	429365.977593295	359158.754657671	288461.378709011	331023.814782841	416907.41989273	279805.633442947	279753.682300936	326547.794288585	423772.143707832	281065.412768198	306523.019473336	428745.991603977	303662.384936443	326601.907839819	450089.700609782	335625.85599119	350088.478047628	378763.019409364	378800.563410379	350405.385263172	353027.154884834	361481.561105776	336991.490313324	366577.337231071	326539.513513323	393703.356813523	360548.562224754	295080.792662467	278298.195544282	362508.818185978	438883.998522069	351760.296071989	286195.6861169	416397.101018364	365023.319188847	351212.519601829	318826.375217598	347420.785497382	422657.882360779	370348.011713922	361050.194285524	498227.989157188	401909.122521412	387815.238171269	280456.986594481	316314.191907392	429518.225866667	334842.045463749	348326.406011895	382470.873388886	266082.700213774	479856.722179409	371673.57819504	315897.351362001	391013.836041791	389701.347376963	470319.341894152	360843.61867762	345796.560931742	345074.154946935	328115.44242444	425681.366487088	412773.007445765	311547.782276069	452606.885635275	287400.895264755	383275.412535382	347660.882852583	406408.60648359	425355.329641894	208217.933859286	336503.736936841	333671.217036906	336835.898661154	350738.756123258	354089.927781753	316022.845288426	376370.749413941	439924.268361383	587409.580154137	308220.721398985	324994.662006916	363394.223918268	341949.098898674	230434.293596793	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+"849.6263"	"[SM(42:3)+K]"	""	" Precursor[81]"	0	152526.747605599	202246.813010325	136322.095136918	274748.916804618	397289.772816902	416519.966155028	0	0	113387.206994202	211972.471793822	136273.705285893	0	145296.155020431	248476.874105338	327597.267584222	334417.059586487	514898.364805567	210353.225153208	177337.021216794	153097.772658149	296594.034871494	410447.040327607	330634.496853549	391361.091486154	494685.478940436	532659.579893977	441061.110329253	197328.573227616	177534.993159451	176472.826461392	98493.0919964482	160709.991360597	163676.74953276	118570.101263337	124018.806094916	133924.521137575	186493.198360559	201372.363754524	132587.471008982	177216.08830639	193265.816215628	574853.441941497	609119.922739537	414886.478203568	295145.694956648	474603.258039052	610734.22947304	420204.025390507	381112.089776926	307095.400303854	228113.151205999	196190.068454391	149925.839927561	187415.081931504	118547.272901265	250519.284960416	231658.478623489	136779.142880685	179733.713585609	164200.947514818	189217.880379705	0	156518.401131998	226232.663305429	214765.321718381	207072.751629528	482596.316232657	472931.828467044	327272.377494129	492436.044606147	376060.091054615	114716.434033243	165594.899585986	183011.763145036	111828.724530782	135427.646401913	122241.647799784	0	121941.701233602	242674.541457429	200274.413619298	0	156251.834013783	106642.978390699	205374.28221851	139997.540253279	196559.945407396	122013.796166355	305292.445140967	400660.521131397	368845.889378252	325981.590235022	202616.405835925	243570.203012719	236760.636501281	177516.399648205	0	210228.414645299	154034.459726467	202018.762317554	240509.085346867	151281.455028101	160573.293267311	181229.032460889	152760.844728455	121470.742236699	149769.401077296	111584.160988404	130067.598943876	144519.102114337	150097.820731481	312046.170930809	105545.966422992	179472.149831304	492913.146754901	536827.687742429	283719.539811946	429034.737461575	267105.210880038	365077.718744538	419575.651301954	167273.65532851	108382.639480742	0	129765.183056255	275086.108235665	0	157565.434529869	136523.492813045	169213.262390324	117348.72359404	150229.785956667	143184.807978581	0	0	334060.760887011	427836.501397361	345300.479100069	577359.014202022	426220.627553982	318488.992726119	208288.033179584	231053.860977487	110064.888814307	142729.185224704	116055.653786052	315168.501439477	165115.52909213	132849.95358118	159136.382592321	0	0	130132.838175935	187306.294024037	145927.128260928	130958.635979632	130681.513561372	167518.439370477	332009.7985486	374765.825838062	251460.131154862	541360.817189642	427628.289305623	143774.352081882	128131.28331061	187293.580914261	115132.286474843	379855.432394893	457480.317659493	254351.965325462	291269.068797717	486220.263785023	198818.545727933	165592.415080726	0	189378.862602369	201245.446214793	0	156839.613623376	0	301534.995780353	190901.529751932	292135.95401297	366050.615582894	190188.588447237	162417.755236858	139447.233741972	235418.407424129	148558.502892652	582032.143929544	589774.836030683	475703.998341687	373529.017353163	228314.362361477	145789.308955974	199479.760456048	243410.79505765	199495.757036158	225749.961212707	234373.471662719	176600.317751261	152857.669875339	121764.128567229	150658.394183237	227864.834806937	147188.78903092	161715.465406747	170676.77921995	209211.298633005	368071.095981007	441900.655025011	510296.374916737	137880.44246695	131862.713686576	174181.376652405	0	127811.379777184	121343.415772469	170826.424138456	158783.03385476	181540.844972896	214180.88833326	143210.247095554	131144.96912157	150349.294235506	0	108164.289580026	209525.138525971	132427.054552162	199364.681476063	235041.427236627	351909.833142405	490782.049642807	399208.570251846	226689.798021087	0	188170.96416993	207032.269039209	142994.481259433	129242.138909688	139381.271746992	185892.341290021	226981.154836033	110044.436612075	188765.482939011	179754.083244017	146743.602679816	230590.857022446	106674.12996127	175780.653231393	321700.540589142	111465.101020371	393048.801188932	536718.2833151	433526.2383374	208083.580132592	170845.629930629	179862.711347591	133061.001225535	118271.785004875	142599.3314083	186534.00607353	220850.273248784	266098.599441933	155813.886053486	189019.667852097	161928.597526444	161447.575509902	0	146839.155377972	217540.625116479	539086.145053199	119533.495000509	249501.286200731	138528.133676437	513757.916585775	221749.48320125	179637.423437563	128934.280214084	123027.035481074	144978.362057779	229399.121663076	450680.827439598	408563.966305459	458115.638056672	331375.097988133	325203.359932557	353122.90382462	311212.679292249	162877.505828963	196189.264065446	530975.231448445	476836.434383483	0	225920.475856174	451317.908186654	343295.349938145	387622.449394966	175815.595777741	233121.711508056	229917.685346664	148245.447711767	397118.267693482	569059.14525929	403370.130223399	464183.055738023	461893.619080736	355390.689649031	155738.749572575	214706.08755849	364982.278152718	383886.755869496	328920.885816064	160270.61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Precursor[92]"	2621231.10643197	3236583.53819222	2406238.8236938	2978507.33317862	2842771.39221757	2904150.07805874	2719094.26947052	2888854.74772592	2977450.43579835	2918022.39769577	3378722.69217129	2996554.903529	3121923.09803875	3473950.23666659	3169879.930329	2604362.98622857	2893891.09141843	2976764.92506623	3133523.81312145	2860843.35407933	3059260.20419603	2149293.74990159	2494130.74713743	2047447.86266152	2481356.13387564	2533750.95210969	1883759.0384912	2570808.99045235	2840783.52788227	3003902.16068203	3294611.16459697	2911778.39329522	3065570.9293987	3148722.67934915	3036556.79661768	2720073.67219267	2233433.19022465	3282468.08969692	2877575.75007354	2936234.31188565	2568642.73360135	3121480.55238192	2446301.01994288	2173562.64333119	2206225.53477008	2256006.6891585	1692365.23479613	2045827.46648488	2251473.89814305	2817546.90423329	3226205.95864173	2867203.05164992	2820289.21177151	3160822.01515195	3369852.98086817	2874165.30338177	3448397.51879143	3055027.38961509	2956552.29329404	3091714.44561646	2735427.43527911	3199273.43394833	3457057.85317318	2835429.70773334	2838109.1028193	3312088.3414052	3026161.36236115	2585068.27740469	2367179.49436623	2037238.6149074	2132710.60615168	2465889.78492878	3322693.58727503	2929530.53034434	2515076.43228676	2552818.9111293	2805009.1405322	2789628.10516232	2684670.55086204	3067083.46808239	2745073.66355298	2371422.86117237	2648551.80544368	3084752.1767829	2890682.12954056	2887819.07947939	2851776.73882682	2634594.02598049	2713692.74827705	2497828.78032276	2791684.32286301	2570555.10793228	2783186.46050175	2892283.51540118	2570639.15024534	2621636.13394094	2667629.88495345	2796010.32842348	2679181.97575853	3135392.62191538	2668214.89955588	3102431.01436626	3201072.35681957	3435624.97074083	3202711.26148991	2970423.02312898	2664936.69767	2322723.62852605	2916326.41808403	2836261.97170126	2708851.35510078	3077635.54360127	3407469.36115364	2941629.45811375	3219840.94647643	2375067.44866537	2322504.37956364	2272829.10697927	2542281.15638533	2840565.68894816	2231244.24047201	2801193.45335284	2669626.68045456	3214600.88376979	3294444.58507382	3357999.08281966	2712917.3048827	2861878.75259018	2683399.31254198	3254063.15212645	2948767.69557765	2758175.23890743	3014004.16530005	3114651.57945624	2859317.98246621	3101178.96868024	3184708.36755467	2727865.25844767	2771791.51681363	2012876.65932064	2025431.68359031	2931323.19493589	3677835.17491503	4001701.40057508	3207759.94614006	3694771.61590097	3406532.00881601	2677063.40269679	2860019.56380593	2994010.62531016	2693635.84793301	2684798.57400441	3150687.45478556	2830531.94751142	2690173.23655015	3070489.35012957	3077112.16889122	2852944.04895832	2720042.84751377	3147946.18050429	2016062.61148317	1589870.29695981	1993083.82734141	3404921.0267494	2964291.4458621	2845721.4391091	2986198.10922851	2832175.80105219	1949854.47731512	2030501.04707653	2679438.1324354	2430802.28522323	2460983.37052729	3150488.03113372	2921484.45180785	3458949.37071743	2930637.46707354	3635024.93486225	3223016.62537572	2938079.21700408	2532400.55997808	3186278.25856696	3696342.90982163	2875205.22069091	3458130.22322292	3284766.93048221	2521147.57551381	3065327.83707347	2700458.74779006	2637601.43431333	1996997.84427746	1864939.33733413	2367725.76199258	1866178.61820697	2861492.9147267	3136832.30004359	3637153.7110354	3068811.3297897	2959617.72096888	2798973.08438963	3184246.44226314	3354392.34068999	3205111.33741166	3623842.30658001	3545235.97403735	2650725.44799676	2544057.8481247	2958483.60135408	3213138.81489644	3225731.83424074	2701544.21690075	1887210.81834161	1784577.28292824	2461546.15209205	3172337.98817513	2846881.52335868	2801374.80007844	3409846.66748561	3423463.96570378	3172157.60198088	2603868.73491006	3220960.95354657	3263310.87299019	2885585.44982116	3022074.38229286	2714608.29246705	3123201.02326759	3160666.46760244	2720218.57068792	2651702.76500788	2767403.51974371	2643131.87922833	2342905.11591479	1804804.40845251	2888450.43843459	2738943.74385303	2799391.88689836	2991899.1213353	2827770.91759895	2723863.784877	2850696.46785999	2982459.49981747	2676112.84812632	3150801.33048334	2607033.50776598	2665057.30219273	2679320.37408896	3034985.20164402	3492113.77732651	2899477.56548659	2929219.04496098	2835770.0471245	2667311.79948621	2931451.89765506	1722874.91083269	2503481.80849796	3457817.49041591	2864635.85006733	3230739.29143667	3594236.41993214	3069539.24683202	2860309.99661757	2790013.84947588	2258345.82767352	2685896.66710342	3217031.57491025	2680596.3434888	2295286.7820437	2847761.28335292	2776721.85887877	2465676.89537024	3146750.74254813	2253802.74787253	2933275.77553536	2674143.59786703	2692209.32487044	1910491.21968604	2148868.2430635	2776455.09090086	2970712.06835507	2730947.76844247	3099260.08268658	2659618.51568981	2985985.85629709	3288819.14278222	3033994.58811833	3333782.32280519	2419029.13157912	2275050.91724683	2547993.98067687	2666449.20206929	2276483.12566375	2291830.98262543	2219267.96689489	2448741.94094996	236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Precursor[93]"	1523991.62514996	1897125.02934549	1343838.09362171	1610566.23666791	1631296.94266215	1622512.91265036	1569791.02177625	1652841.80674891	1730658.80891636	1625318.75161214	1879632.14329295	1711727.88059393	1669682.17359561	1998533.83967236	1786634.01858289	1552519.10483372	1606178.72447009	1688996.71087364	1885210.79337868	1638356.84907147	1759082.16202855	1203875.26847917	1434021.178701	1187193.82288994	1409191.7674113	1451107.30742065	1098325.8893241	1540150.00830811	1635964.53577234	1697868.11909771	1945044.8473715	1729748.42627901	1717299.15670648	1861961.73645503	1726297.70572297	1566893.30465632	1310433.3125237	1895075.04009731	1660363.05232124	1665919.61870751	1452167.55775737	1771908.63583462	1430610.79293135	1294714.9032738	1329578.65294602	1394408.14627759	1023186.57522855	1276876.07809136	1345936.36316748	1648675.29660666	1966784.22647296	1658456.30302168	1640688.36763257	1915215.89637279	1932050.44505461	1714071.445689	1978414.84487877	1761683.31137289	1633827.61107354	1874264.80653453	1576181.29564161	1900722.99822285	2067375.98170081	1653530.58017063	1797705.58626922	1942524.92623624	1769545.53526614	1498193.56800959	1458042.23784817	1231766.70346464	1324156.68823899	1481568.52422524	1971021.29198616	1792819.17000488	1539836.56274709	1462702.6883724	1614017.42057487	1581277.19886693	1581738.8229807	1825430.13625905	1622203.81460179	1398012.00477527	1521892.84878141	1784540.87733315	1668970.58778575	1718228.63909312	1676978.77031582	1502445.40899531	1526470.98751229	1467144.07466435	1662925.75592624	1523361.52869873	1627386.18089048	1671605.45880201	1437760.01173102	1531096.22906838	1584946.05390971	1651781.90277418	1579305.19252974	1923000.78216636	1598239.29850862	1766791.52686906	1904888.88961589	1996199.50188916	1878330.40070555	1768317.13804066	1567059.4637256	1407143.54472617	1699295.8703797	1633772.91892279	1547910.27082141	1760890.32602166	1941888.64140207	1715364.28527547	1818553.95427711	1386715.31282329	1397101.04690329	1326732.001189	1496786.14647889	1643766.07739976	1316681.03263717	1622272.61763688	1522313.53463326	1921292.30282815	1797937.37568938	1861769.17817309	1647667.42441269	1688962.44834979	1512579.99811338	1890023.55932703	1756889.58560576	1621945.71985901	1731809.27975259	1893196.20918817	1634762.95337166	1751173.67057457	1834538.21154308	1606684.79191027	1508868.14402221	1187110.54874561	1203597.5694581	1745663.15286847	2195827.6698776	2341658.40777528	1949413.33559927	2187139.48506187	2010186.33074403	1641104.02002162	1716778.7864803	1835675.49495776	1671643.7809723	1539782.90713575	1767766.12746425	1643217.33706311	1582208.59225805	1779622.01381057	1881394.37555106	1668600.51850716	1654028.14104637	1835456.06665626	1255931.71773376	922853.451980892	1212390.63885928	1945715.36561121	1719665.39477501	1700667.07419471	1818159.35072804	1647516.38674702	1183241.78692484	1256891.61120328	1548476.69259559	1447879.55703098	1515381.62392863	1903201.28305309	1756055.63348777	2149946.26117415	1749310.29461852	2219955.80583569	1859765.88739841	1755439.9447333	1550347.24851848	1826258.83813902	2117358.90983321	1683133.43086737	1949819.19978264	1963018.35180932	1452867.7248014	1788028.22940184	1582255.82919822	1635414.461812	1209129.21410445	1132000.81922916	1342796.79652494	1170520.20298016	1745393.0881657	1944521.60612684	2122684.10147202	1875173.339498	1841495.22138082	1675200.06886019	1901091.75842351	2022657.51793137	1888112.83419071	2128508.57101621	2122673.75219319	1597741.31920049	1500802.85941472	1747122.00264999	1986857.05365745	2020772.26575537	1647683.08261718	1134465.61151421	1099938.64865862	1454278.31513836	1923321.62796787	1692092.11749918	1674765.29817173	2145234.80771206	2022876.6427303	1866160.99538571	1506901.46855227	1906915.02091679	1892414.54359247	1705827.85943479	1678164.16182723	1564568.00769272	1839853.16889996	1789882.79512266	1559134.03421692	1611232.71145659	1517049.1310696	1565130.94300488	1460326.73971932	1119989.4134989	1712401.66790854	1626012.76098508	1700099.4888848	1787925.98424504	1586402.32367261	1591042.76069939	1690004.39380057	1764955.47588918	1545590.92153268	1964834.11347451	1552695.30070981	1655703.72935083	1515703.40996214	1846334.76475896	2127988.13384333	1767704.98378813	1737251.72880958	1752217.17500137	1570591.01502676	1779920.5492264	948985.300957454	1448441.43169605	1990347.57857046	1709824.77765082	1972520.33229215	2131996.48864636	1827179.49727354	1670502.77180888	1751457.92672508	1351669.61599522	1622775.96862067	1912841.36684412	1608396.78281899	1404935.87962588	1679013.48423382	1647805.91996567	1480569.9810146	1884274.92016993	1350597.86393173	1746462.97781658	1627890.68153912	1576306.47234418	1167498.918209	1331413.28643656	1600356.65291233	1750584.70799868	1579865.25161306	1831278.52923483	1573624.28941459	1756267.18524084	1865213.18760575	1794581.04064641	1965555.82843837	1440156.77463361	1369038.12422606	1577957.36683833	1581649.80941227	1371119.8647614	1349146.73672569	1342356.63355496	1514913.15157741	14538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diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/res/clus.pdf
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diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/res/clus_1.pdf
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diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/res/image.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/test-data/res/image.tsv	Tue Oct 22 05:44:45 2019 -0400
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diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/res/intensity.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/test-data/res/intensity.tsv	Tue Oct 22 05:44:45 2019 -0400
@@ -0,0 +1,6 @@
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diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/res/intensity_1.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/masspix/test-data/res/intensity_1.tsv	Tue Oct 22 05:44:45 2019 -0400
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diff -r 71f7501b302e -r b2f4fc0fc97d masspix/test-data/res/loading_1.xlsx
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