changeset 10:cdab04a1d1d7 draft

planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 2cb157bd9a8701a3d6874e084032cbd050b8953e
author workflow4metabolomics
date Mon, 11 Sep 2023 09:14:35 +0000
parents 94eb263cfab4
children 4ea32e46b2d6
files README.rst lib.r macros_xcms.xml repository_dependencies.xml static/images/msnbase_readmsdata_workflow.png static/images/xcms_fillpeaks_workflow.png static/images/xcms_group.png static/images/xcms_group_workflow.png static/images/xcms_plot_chromatogram_workflow.png static/images/xcms_retcor.png static/images/xcms_retcor_workflow.png static/images/xcms_summary_workflow.png static/images/xcms_tics.png static/images/xcms_xcmsset_workflow.png test-data/BPIs.pdf test-data/MM14.mzML test-data/TICs.pdf test-data/faahKO-single-class.xset.group.retcor.group.fillPeaks.dataMatrix.NAless.tsv test-data/faahKO-single-class.xset.group.retcor.group.fillPeaks.variableMetadata.tsv test-data/faahKO-single-class.xset.merged.RData test-data/faahKO-single-class.xset.merged.group.RData test-data/faahKO-single-class.xset.merged.group.retcor.RData test-data/faahKO-single-class.xset.merged.group.retcor.group.RData test-data/faahKO-single-class.xset.merged.group.retcor.group.fillpeaks.RData test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.RData test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.summary.html test-data/faahKO.xset.group.dataMatrix.tsv test-data/faahKO.xset.group.variableMetadata.tsv test-data/faahKO_reduce.zip test-data/ko15-raw.RData test-data/ko15.CDF test-data/ko16-raw.RData test-data/ko16.CDF test-data/roiList.txt test-data/sampleMetadata.tab test-data/sampleMetadata.tsv test-data/sampleMetadata_missing.tab test-data/wt15-raw.RData test-data/wt15.CDF test-data/wt16-raw.RData test-data/wt16.CDF xcms_export_samplemetadata.r xcms_export_samplemetadata.xml
diffstat 43 files changed, 37362 insertions(+), 366 deletions(-) [+]
line wrap: on
line diff
--- a/README.rst	Wed Apr 07 09:53:54 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,34 +0,0 @@
-
-Changelog/News
---------------
-
-.. _News: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS
-
-**Version 3.12.0+galaxy* - 03/03/2020**
-
-- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS News_)
-
-**Version 3.6.1.0 - 03/09/2019**
-
-- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS News_)
-
-**Version 3.4.3.0 - 08/02/2019**
-
-- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.3
-
-**Version 3.0.0.0 - 08/03/2018**
-
-- UPGRADE: upgrade the xcms version from 1.46.0 to 3.0.0. So refactoring of a lot of underlining codes and methods
-
-- IMPROVMENT: a new dedicated tool "xcms plot chromatogram" will allow you to get TIC and BPI of your raw data.
-
-- IMPROVMENT: the tool will now generate a sampleMetadata file if any was provided. It will be useful to add some further information for the normalization and statistics steps.
-
-**Version 1.0.1 - 13/02/2017**
-
-- IMPROVMENT: the tool will now raise an error if a sample isn't describe in the sampleMetadata file
-
-
-**Version 1.0.0 - 03/02/2017**
-
-- NEW: a new tool to merge individual xcmsSet outputs to be used by xcms.group
--- a/lib.r	Wed Apr 07 09:53:54 2021 +0000
+++ b/lib.r	Mon Sep 11 09:14:35 2023 +0000
@@ -4,12 +4,12 @@
 #@author G. Le Corguille
 # solve an issue with batch if arguments are logical TRUE/FALSE
 parseCommandArgs <- function(...) {
-    args <- batch::parseCommandArgs(...)
-    for (key in names(args)) {
-        if (args[key] %in% c("TRUE", "FALSE"))
-            args[key] <- as.logical(args[key])
-    }
-    return(args)
+  args <- batch::parseCommandArgs(...)
+  for (key in names(args)) {
+    if (args[key] %in% c("TRUE", "FALSE"))
+      args[key] <- as.logical(args[key])
+  }
+  return(args)
 }
 
 #@author G. Le Corguille
@@ -17,237 +17,247 @@
 # - load the packages
 # - display the sessionInfo
 loadAndDisplayPackages <- function(pkgs) {
-    for (pkg in pkgs) suppressPackageStartupMessages(stopifnot(library(pkg, quietly = TRUE, logical.return = TRUE, character.only = TRUE)))
+  for (pkg in pkgs) suppressPackageStartupMessages(stopifnot(library(pkg, quietly = TRUE, logical.return = TRUE, character.only = TRUE)))
 
-    sessioninfo <- sessionInfo()
-    cat(sessioninfo$R.version$version.string, "\n")
-    cat("Main packages:\n")
-    for (pkg in names(sessioninfo$otherPkgs)) {
-      cat(paste(pkg, packageVersion(pkg)), "\t")
-    }
-    cat("\n")
-    cat("Other loaded packages:\n")
-    for (pkg in names(sessioninfo$loadedOnly)) {
-      cat(paste(pkg, packageVersion(pkg)), "\t")
-    }
-    cat("\n")
+  sessioninfo <- sessionInfo()
+  cat(sessioninfo$R.version$version.string, "\n")
+  cat("Main packages:\n")
+  for (pkg in names(sessioninfo$otherPkgs)) {
+    cat(paste(pkg, packageVersion(pkg)), "\t")
+  }
+  cat("\n")
+  cat("Other loaded packages:\n")
+  for (pkg in names(sessioninfo$loadedOnly)) {
+    cat(paste(pkg, packageVersion(pkg)), "\t")
+  }
+  cat("\n")
 }
 
 #@author G. Le Corguille
 # This function merge several chromBPI or chromTIC into one.
 mergeChrom <- function(chrom_merged, chrom) {
-    if (is.null(chrom_merged)) return(NULL)
-    chrom_merged@.Data <- cbind(chrom_merged@.Data, chrom@.Data)
-    return(chrom_merged)
+  if (is.null(chrom_merged)) return(NULL)
+  chrom_merged@.Data <- cbind(chrom_merged@.Data, chrom@.Data)
+  return(chrom_merged)
 }
 
 #@author G. Le Corguille
 # This function merge several xdata into one.
 mergeXData <- function(args) {
-    chromTIC <- NULL
-    chromBPI <- NULL
-    chromTIC_adjusted <- NULL
-    chromBPI_adjusted <- NULL
-    md5sumList <- NULL
-    for (image in args$images) {
+  chromTIC <- NULL
+  chromBPI <- NULL
+  chromTIC_adjusted <- NULL
+  chromBPI_adjusted <- NULL
+  md5sumList <- NULL
+  for (image in args$images) {
 
-        load(image)
-        # Handle infiles
-        if (!exists("singlefile")) singlefile <- NULL
-        if (!exists("zipfile")) zipfile <- NULL
-        rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args)
-        zipfile <- rawFilePath$zipfile
-        singlefile <- rawFilePath$singlefile
+    load(image)
+    # Handle infiles
+    if (!exists("singlefile")) singlefile <- NULL
+    if (!exists("zipfile")) zipfile <- NULL
+    rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args)
+    zipfile <- rawFilePath$zipfile
+    singlefile <- rawFilePath$singlefile
 
-        if (exists("raw_data")) xdata <- raw_data
-        if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*")
+    if (exists("raw_data")) xdata <- raw_data
+    if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*")
 
-        cat(sampleNamesList$sampleNamesOrigin, "\n")
+    cat(sampleNamesList$sampleNamesOrigin, "\n")
 
-        if (!exists("xdata_merged")) {
-            xdata_merged <- xdata
-            singlefile_merged <- singlefile
-            md5sumList_merged <- md5sumList
-            sampleNamesList_merged <- sampleNamesList
-            chromTIC_merged <- chromTIC
-            chromBPI_merged <- chromBPI
-            chromTIC_adjusted_merged <- chromTIC_adjusted
-            chromBPI_adjusted_merged <- chromBPI_adjusted
-        } else {
-            if (is(xdata, "XCMSnExp")) xdata_merged <- c(xdata_merged, xdata)
-            else if (is(xdata, "OnDiskMSnExp")) xdata_merged <- xcms:::.concatenate_OnDiskMSnExp(xdata_merged, xdata)
-            else stop("\n\nERROR: The RData either a OnDiskMSnExp object called raw_data or a XCMSnExp object called xdata")
+    if (!exists("xdata_merged")) {
+      xdata_merged <- xdata
+      singlefile_merged <- singlefile
+      md5sumList_merged <- md5sumList
+      sampleNamesList_merged <- sampleNamesList
+      chromTIC_merged <- chromTIC
+      chromBPI_merged <- chromBPI
+      chromTIC_adjusted_merged <- chromTIC_adjusted
+      chromBPI_adjusted_merged <- chromBPI_adjusted
+    } else {
+      if (is(xdata, "XCMSnExp")) xdata_merged <- c(xdata_merged, xdata)
+      else if (is(xdata, "OnDiskMSnExp")) xdata_merged <- xcms:::.concatenate_OnDiskMSnExp(xdata_merged, xdata)
+      else stop("\n\nERROR: The RData either a OnDiskMSnExp object called raw_data or a XCMSnExp object called xdata")
 
-            singlefile_merged <- c(singlefile_merged, singlefile)
-            md5sumList_merged$origin <- rbind(md5sumList_merged$origin, md5sumList$origin)
-            sampleNamesList_merged$sampleNamesOrigin <- c(sampleNamesList_merged$sampleNamesOrigin, sampleNamesList$sampleNamesOrigin)
-            sampleNamesList_merged$sampleNamesMakeNames <- c(sampleNamesList_merged$sampleNamesMakeNames, sampleNamesList$sampleNamesMakeNames)
-            chromTIC_merged <- mergeChrom(chromTIC_merged, chromTIC)
-            chromBPI_merged <- mergeChrom(chromBPI_merged, chromBPI)
-            chromTIC_adjusted_merged <- mergeChrom(chromTIC_adjusted_merged, chromTIC_adjusted)
-            chromBPI_adjusted_merged <- mergeChrom(chromBPI_adjusted_merged, chromBPI_adjusted)
-        }
+      singlefile_merged <- c(singlefile_merged, singlefile)
+      md5sumList_merged$origin <- rbind(md5sumList_merged$origin, md5sumList$origin)
+      sampleNamesList_merged$sampleNamesOrigin <- c(sampleNamesList_merged$sampleNamesOrigin, sampleNamesList$sampleNamesOrigin)
+      sampleNamesList_merged$sampleNamesMakeNames <- c(sampleNamesList_merged$sampleNamesMakeNames, sampleNamesList$sampleNamesMakeNames)
+      chromTIC_merged <- mergeChrom(chromTIC_merged, chromTIC)
+      chromBPI_merged <- mergeChrom(chromBPI_merged, chromBPI)
+      chromTIC_adjusted_merged <- mergeChrom(chromTIC_adjusted_merged, chromTIC_adjusted)
+      chromBPI_adjusted_merged <- mergeChrom(chromBPI_adjusted_merged, chromBPI_adjusted)
     }
-    rm(image)
-    xdata <- xdata_merged; rm(xdata_merged)
-    singlefile <- singlefile_merged; rm(singlefile_merged)
-    md5sumList <- md5sumList_merged; rm(md5sumList_merged)
-    sampleNamesList <- sampleNamesList_merged; rm(sampleNamesList_merged)
+  }
+  rm(image)
+  xdata <- xdata_merged
+  rm(xdata_merged)
+  singlefile <- singlefile_merged
+  rm(singlefile_merged)
+  md5sumList <- md5sumList_merged
+  rm(md5sumList_merged)
+  sampleNamesList <- sampleNamesList_merged
+  rm(sampleNamesList_merged)
 
-    if (!is.null(args$sampleMetadata)) {
-        cat("\tXSET PHENODATA SETTING...\n")
-        sampleMetadataFile <- args$sampleMetadata
-        sampleMetadata <- getDataFrameFromFile(sampleMetadataFile, header = F)
-        xdata@phenoData@data$sample_group <- sampleMetadata$V2[match(xdata@phenoData@data$sample_name, sampleMetadata$V1)]
+  if (!is.null(args$sampleMetadata)) {
+    cat("\tXSET PHENODATA SETTING...\n")
+    sampleMetadataFile <- args$sampleMetadata
+    sampleMetadata <- getDataFrameFromFile(sampleMetadataFile, header = FALSE)
+    xdata@phenoData@data$sample_group <- sampleMetadata$V2[match(xdata@phenoData@data$sample_name, sampleMetadata$V1)]
 
-        if (any(is.na(pData(xdata)$sample_group))) {
-            sample_missing <- pData(xdata)$sample_name[is.na(pData(xdata)$sample_group)]
-            error_message <- paste("Those samples are missing in your sampleMetadata:", paste(sample_missing, collapse = " "))
-            print(error_message)
-            stop(error_message)
-        }
-    }
-
-    if (!is.null(chromTIC_merged)) {
-      chromTIC <- chromTIC_merged; chromTIC@phenoData <- xdata@phenoData
+    if (any(is.na(pData(xdata)$sample_group))) {
+      sample_missing <- pData(xdata)$sample_name[is.na(pData(xdata)$sample_group)]
+      error_message <- paste("Those samples are missing in your sampleMetadata:", paste(sample_missing, collapse = " "))
+      print(error_message)
+      stop(error_message)
     }
-    if (!is.null(chromBPI_merged)) {
-      chromBPI <- chromBPI_merged; chromBPI@phenoData <- xdata@phenoData
-    }
-    if (!is.null(chromTIC_adjusted_merged)) {
-      chromTIC_adjusted <- chromTIC_adjusted_merged; chromTIC_adjusted@phenoData <- xdata@phenoData
-    }
-    if (!is.null(chromBPI_adjusted_merged)) {
-      chromBPI_adjusted <- chromBPI_adjusted_merged; chromBPI_adjusted@phenoData <- xdata@phenoData
-    }
+  }
 
-    return(list("xdata" = xdata, "singlefile" = singlefile, "md5sumList" = md5sumList, "sampleNamesList" = sampleNamesList, "chromTIC" = chromTIC, "chromBPI" = chromBPI, "chromTIC_adjusted" = chromTIC_adjusted, "chromBPI_adjusted" = chromBPI_adjusted))
+  if (!is.null(chromTIC_merged)) {
+    chromTIC <- chromTIC_merged
+    chromTIC@phenoData <- xdata@phenoData
+  }
+  if (!is.null(chromBPI_merged)) {
+    chromBPI <- chromBPI_merged
+    chromBPI@phenoData <- xdata@phenoData
+  }
+  if (!is.null(chromTIC_adjusted_merged)) {
+    chromTIC_adjusted <- chromTIC_adjusted_merged
+    chromTIC_adjusted@phenoData <- xdata@phenoData
+  }
+  if (!is.null(chromBPI_adjusted_merged)) {
+    chromBPI_adjusted <- chromBPI_adjusted_merged
+    chromBPI_adjusted@phenoData <- xdata@phenoData
+  }
+
+  return(list("xdata" = xdata, "singlefile" = singlefile, "md5sumList" = md5sumList, "sampleNamesList" = sampleNamesList, "chromTIC" = chromTIC, "chromBPI" = chromBPI, "chromTIC_adjusted" = chromTIC_adjusted, "chromBPI_adjusted" = chromBPI_adjusted))
 }
 
 #@author G. Le Corguille
 # This function convert if it is required the Retention Time in minutes
 RTSecondToMinute <- function(variableMetadata, convertRTMinute) {
-    if (convertRTMinute) {
-        #converting the retention times (seconds) into minutes
-        print("converting the retention times into minutes in the variableMetadata")
-        variableMetadata[, "rt"] <- variableMetadata[, "rt"] / 60
-        variableMetadata[, "rtmin"] <- variableMetadata[, "rtmin"] / 60
-        variableMetadata[, "rtmax"] <- variableMetadata[, "rtmax"] / 60
-    }
-    return(variableMetadata)
+  if (convertRTMinute) {
+    #converting the retention times (seconds) into minutes
+    print("converting the retention times into minutes in the variableMetadata")
+    variableMetadata[, "rt"] <- variableMetadata[, "rt"] / 60
+    variableMetadata[, "rtmin"] <- variableMetadata[, "rtmin"] / 60
+    variableMetadata[, "rtmax"] <- variableMetadata[, "rtmax"] / 60
+  }
+  return(variableMetadata)
 }
 
 #@author G. Le Corguille
 # This function format ions identifiers
 formatIonIdentifiers <- function(variableMetadata, numDigitsRT = 0, numDigitsMZ = 0) {
-    splitDeco <- strsplit(as.character(variableMetadata$name), "_")
-    idsDeco <- sapply(splitDeco,
-      function(x) {
-        deco <- unlist(x)[2]; if (is.na(deco)) return("") else return(paste0("_", deco))
-      }
-    )
-    namecustom <- make.unique(paste0("M", round(variableMetadata[, "mz"], numDigitsMZ), "T", round(variableMetadata[, "rt"], numDigitsRT), idsDeco))
-    variableMetadata <- cbind(name = variableMetadata$name, namecustom = namecustom, variableMetadata[, !(colnames(variableMetadata) %in% c("name"))])
-    return(variableMetadata)
+  splitDeco <- strsplit(as.character(variableMetadata$name), "_")
+  idsDeco <- sapply(splitDeco,
+    function(x) {
+      deco <- unlist(x)[2]
+      if (is.na(deco)) return("") else return(paste0("_", deco))
+    }
+  )
+  namecustom <- make.unique(paste0("M", round(variableMetadata[, "mz"], numDigitsMZ), "T", round(variableMetadata[, "rt"], numDigitsRT), idsDeco))
+  variableMetadata <- cbind(name = variableMetadata$name, namecustom = namecustom, variableMetadata[, !(colnames(variableMetadata) %in% c("name"))])
+  return(variableMetadata)
 }
 
 #@author G. Le Corguille
 # This function convert the remain NA to 0 in the dataMatrix
 naTOzeroDataMatrix <- function(dataMatrix, naTOzero) {
-    if (naTOzero) {
-        dataMatrix[is.na(dataMatrix)] <- 0
-    }
-    return(dataMatrix)
+  if (naTOzero) {
+    dataMatrix[is.na(dataMatrix)] <- 0
+  }
+  return(dataMatrix)
 }
 
 #@author G. Le Corguille
 # Draw the plotChromPeakDensity 3 per page in a pdf file
 getPlotChromPeakDensity <- function(xdata, param = NULL, mzdigit = 4) {
-    pdf(file = "plotChromPeakDensity.pdf", width = 16, height = 12)
+  pdf(file = "plotChromPeakDensity.pdf", width = 16, height = 12)
 
-    par(mfrow = c(3, 1), mar = c(4, 4, 1, 0.5))
+  par(mfrow = c(3, 1), mar = c(4, 4, 1, 0.5))
 
-    if (length(unique(xdata$sample_group)) < 10) {
-        group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
-    }else{
-        group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
-    }
-    names(group_colors) <- unique(xdata$sample_group)
-    col_per_samp <- as.character(xdata$sample_group)
-    for (i in seq_len(length(group_colors))) {
-      col_per_samp[col_per_samp == (names(group_colors)[i])] <- group_colors[i]
-    }
+  if (length(unique(xdata$sample_group)) < 10) {
+    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
+  } else {
+    group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
+  }
+  names(group_colors) <- unique(xdata$sample_group)
+  col_per_samp <- as.character(xdata$sample_group)
+  for (i in seq_len(length(group_colors))) {
+    col_per_samp[col_per_samp == (names(group_colors)[i])] <- group_colors[i]
+  }
 
-    xlim <- c(min(featureDefinitions(xdata)$rtmin), max(featureDefinitions(xdata)$rtmax))
-    for (i in seq_len(nrow(featureDefinitions(xdata)))) {
-        mzmin <- featureDefinitions(xdata)[i, ]$mzmin
-        mzmax <- featureDefinitions(xdata)[i, ]$mzmax
-        plotChromPeakDensity(xdata, param = param, mz = c(mzmin, mzmax), col = col_per_samp, pch = 16, xlim = xlim, main = paste(round(mzmin, mzdigit), round(mzmax, mzdigit)))
-        legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
-    }
+  xlim <- c(min(featureDefinitions(xdata)$rtmin), max(featureDefinitions(xdata)$rtmax))
+  for (i in seq_len(nrow(featureDefinitions(xdata)))) {
+    mzmin <- featureDefinitions(xdata)[i, ]$mzmin
+    mzmax <- featureDefinitions(xdata)[i, ]$mzmax
+    plotChromPeakDensity(xdata, param = param, mz = c(mzmin, mzmax), col = col_per_samp, pch = 16, xlim = xlim, main = paste(round(mzmin, mzdigit), round(mzmax, mzdigit)))
+    legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
+  }
 
-    dev.off()
+  dev.off()
 }
 
 #@author G. Le Corguille
 # Draw the plotChromPeakDensity 3 per page in a pdf file
 getPlotAdjustedRtime <- function(xdata) {
 
-    pdf(file = "raw_vs_adjusted_rt.pdf", width = 16, height = 12)
+  pdf(file = "raw_vs_adjusted_rt.pdf", width = 16, height = 12)
 
-    # Color by group
-    if (length(unique(xdata$sample_group)) < 10) {
-        group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
-    } else {
-        group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
-    }
-    if (length(group_colors) > 1) {
-        names(group_colors) <- unique(xdata$sample_group)
-        plotAdjustedRtime(xdata, col = group_colors[xdata$sample_group])
-        legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
-    }
+  # Color by group
+  if (length(unique(xdata$sample_group)) < 10) {
+    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
+  } else {
+    group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
+  }
+  if (length(group_colors) > 1) {
+    names(group_colors) <- unique(xdata$sample_group)
+    plotAdjustedRtime(xdata, col = group_colors[xdata$sample_group])
+    legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
+  }
 
-    # Color by sample
-    plotAdjustedRtime(xdata, col = rainbow(length(xdata@phenoData@data$sample_name)))
-    legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1)
+  # Color by sample
+  plotAdjustedRtime(xdata, col = rainbow(length(xdata@phenoData@data$sample_name)))
+  legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1)
 
-    dev.off()
+  dev.off()
 }
 
 #@author G. Le Corguille
 # value: intensity values to be used into, maxo or intb
-getPeaklistW4M <- function(xdata, intval = "into", convertRTMinute = F, numDigitsMZ = 4, numDigitsRT = 0, naTOzero = T, variableMetadataOutput, dataMatrixOutput, sampleNamesList) {
-    dataMatrix <- featureValues(xdata, method = "medret", value = intval)
-    colnames(dataMatrix) <- make.names(tools::file_path_sans_ext(colnames(dataMatrix)))
-    dataMatrix <- cbind(name = groupnames(xdata), dataMatrix)
-    variableMetadata <- featureDefinitions(xdata)
-    colnames(variableMetadata)[1] <- "mz"; colnames(variableMetadata)[4] <- "rt"
-    variableMetadata <- data.frame(name = groupnames(xdata), variableMetadata)
+getPeaklistW4M <- function(xdata, intval = "into", convertRTMinute = FALSE, numDigitsMZ = 4, numDigitsRT = 0, naTOzero = TRUE, variableMetadataOutput, dataMatrixOutput, sampleNamesList) {
+  dataMatrix <- featureValues(xdata, method = "medret", value = intval)
+  colnames(dataMatrix) <- make.names(tools::file_path_sans_ext(colnames(dataMatrix)))
+  dataMatrix <- cbind(name = groupnames(xdata), dataMatrix)
+  variableMetadata <- featureDefinitions(xdata)
+  colnames(variableMetadata)[1] <- "mz"
+  colnames(variableMetadata)[4] <- "rt"
+  variableMetadata <- data.frame(name = groupnames(xdata), variableMetadata)
 
-    variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute)
-    variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ)
-    dataMatrix <- naTOzeroDataMatrix(dataMatrix, naTOzero)
+  variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute)
+  variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ)
+  dataMatrix <- naTOzeroDataMatrix(dataMatrix, naTOzero)
 
-    # FIX: issue when the vector at peakidx is too long and is written in a new line during the export
-    variableMetadata[, "peakidx"] <- vapply(variableMetadata[, "peakidx"], FUN = paste, FUN.VALUE = character(1), collapse = ",")
+  # FIX: issue when the vector at peakidx is too long and is written in a new line during the export
+  variableMetadata[, "peakidx"] <- vapply(variableMetadata[, "peakidx"], FUN = paste, FUN.VALUE = character(1), collapse = ",")
 
-    write.table(variableMetadata, file = variableMetadataOutput, sep = "\t", quote = F, row.names = F)
-    write.table(dataMatrix, file = dataMatrixOutput, sep = "\t", quote = F, row.names = F)
+  write.table(variableMetadata, file = variableMetadataOutput, sep = "\t", quote = FALSE, row.names = FALSE)
+  write.table(dataMatrix, file = dataMatrixOutput, sep = "\t", quote = FALSE, row.names = FALSE)
 
 }
 
 #@author G. Le Corguille
 # It allow different of field separators
-getDataFrameFromFile <- function(filename, header = T) {
-    myDataFrame <- read.table(filename, header = header, sep = ";", stringsAsFactors = F)
-    if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = "\t", stringsAsFactors = F)
-    if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = ",", stringsAsFactors = F)
-    if (ncol(myDataFrame) < 2) {
-        error_message <- "Your tabular file seems not well formatted. The column separators accepted are ; , and tabulation"
-        print(error_message)
-        stop(error_message)
-    }
-    return(myDataFrame)
+getDataFrameFromFile <- function(filename, header = TRUE) {
+  myDataFrame <- read.table(filename, header = header, sep = ";", stringsAsFactors = FALSE)
+  if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = "\t", stringsAsFactors = FALSE)
+  if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = ",", stringsAsFactors = FALSE)
+  if (ncol(myDataFrame) < 2) {
+    error_message <- "Your tabular file seems not well formatted. The column separators accepted are ; , and tabulation"
+    print(error_message)
+    stop(error_message)
+  }
+  return(myDataFrame)
 }
 
 #@author G. Le Corguille
@@ -255,36 +265,36 @@
 # colored by sample names or class names
 getPlotChromatogram <- function(chrom, xdata, pdfname = "Chromatogram.pdf", aggregationFun = "max") {
 
-    if (aggregationFun == "sum")
-        type <- "Total Ion Chromatograms"
-    else
-        type <- "Base Peak Intensity Chromatograms"
+  if (aggregationFun == "sum")
+    type <- "Total Ion Chromatograms"
+  else
+    type <- "Base Peak Intensity Chromatograms"
 
-    adjusted <- "Raw"
-    if (hasAdjustedRtime(xdata))
-        adjusted <- "Adjusted"
+  adjusted <- "Raw"
+  if (hasAdjustedRtime(xdata))
+    adjusted <- "Adjusted"
 
-    main <- paste(type, ":", adjusted, "data")
+  main <- paste(type, ":", adjusted, "data")
 
-    pdf(pdfname, width = 16, height = 10)
+  pdf(pdfname, width = 16, height = 10)
 
-    # Color by group
-    if (length(unique(xdata$sample_group)) < 10) {
-        group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
-    }else{
-        group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
-    }
-    if (length(group_colors) > 1) {
-        names(group_colors) <- unique(xdata$sample_group)
-        plot(chrom, col = group_colors[chrom$sample_group], main = main, peakType = "none")
-        legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
-    }
+  # Color by group
+  if (length(unique(xdata$sample_group)) < 10) {
+    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
+  } else {
+    group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
+  }
+  if (length(group_colors) > 1) {
+    names(group_colors) <- unique(xdata$sample_group)
+    plot(chrom, col = group_colors[chrom$sample_group], main = main, peakType = "none")
+    legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
+  }
 
-    # Color by sample
-    plot(chrom, col = rainbow(length(xdata@phenoData@data$sample_name)), main = main, peakType = "none")
-    legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1)
+  # Color by sample
+  plot(chrom, col = rainbow(length(xdata@phenoData@data$sample_name)), main = main, peakType = "none")
+  legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1)
 
-    dev.off()
+  dev.off()
 }
 
 
@@ -292,61 +302,61 @@
 #@author Misharl Monsoor misharl.monsoor@sb-roscoff.fr ABiMS TEAM
 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr ABiMS TEAM
 getSampleMetadata <- function(xdata = NULL, sampleMetadataOutput = "sampleMetadata.tsv") {
-    cat("Creating the sampleMetadata file...\n")
+  cat("Creating the sampleMetadata file...\n")
 
-    #Create the sampleMetada dataframe
-    sampleMetadata <- xdata@phenoData@data
-    rownames(sampleMetadata) <- NULL
-    colnames(sampleMetadata) <-  c("sample_name", "class")
+  #Create the sampleMetada dataframe
+  sampleMetadata <- xdata@phenoData@data
+  rownames(sampleMetadata) <- NULL
+  colnames(sampleMetadata) <-  c("sample_name", "class")
 
-    sampleNamesOrigin <- sampleMetadata$sample_name
-    sampleNamesMakeNames <- make.names(sampleNamesOrigin)
+  sampleNamesOrigin <- sampleMetadata$sample_name
+  sampleNamesMakeNames <- make.names(sampleNamesOrigin)
 
-    if (any(duplicated(sampleNamesMakeNames))) {
-        write("\n\nERROR: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names().\nIn your case, at least two columns after the renaming obtain the same name, thus XCMS will collapse those columns per name.", stderr())
-        for (sampleName in sampleNamesOrigin) {
-            write(paste(sampleName, "\t->\t", make.names(sampleName)), stderr())
-        }
-        stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.")
+  if (any(duplicated(sampleNamesMakeNames))) {
+    write("\n\nERROR: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names().\nIn your case, at least two columns after the renaming obtain the same name, thus XCMS will collapse those columns per name.", stderr())
+    for (sampleName in sampleNamesOrigin) {
+      write(paste(sampleName, "\t->\t", make.names(sampleName)), stderr())
     }
+    stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.")
+  }
 
-    if (!all(sampleNamesOrigin == sampleNamesMakeNames)) {
-        cat("\n\nWARNING: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names()\nIn your case, one or more sample names will be renamed in the sampleMetadata and dataMatrix files:\n")
-        for (sampleName in sampleNamesOrigin) {
-            cat(paste(sampleName, "\t->\t", make.names(sampleName), "\n"))
-        }
+  if (!all(sampleNamesOrigin == sampleNamesMakeNames)) {
+    cat("\n\nWARNING: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names()\nIn your case, one or more sample names will be renamed in the sampleMetadata and dataMatrix files:\n")
+    for (sampleName in sampleNamesOrigin) {
+      cat(paste(sampleName, "\t->\t", make.names(sampleName), "\n"))
     }
+  }
 
-    sampleMetadata$sample_name <- sampleNamesMakeNames
+  sampleMetadata$sample_name <- sampleNamesMakeNames
 
 
-    #For each sample file, the following actions are done
-    for (fileIdx in seq_len(length(fileNames(xdata)))) {
-        #Check if the file is in the CDF format
-        if (!mzR:::netCDFIsFile(fileNames(xdata))) {
+  #For each sample file, the following actions are done
+  for (fileIdx in seq_len(length(fileNames(xdata)))) {
+    #Check if the file is in the CDF format
+    if (!mzR:::netCDFIsFile(fileNames(xdata))) {
 
-            # If the column isn't exist, with add one filled with NA
-            if (is.null(sampleMetadata$polarity)) sampleMetadata$polarity <- NA
+      # If the column isn't exist, with add one filled with NA
+      if (is.null(sampleMetadata$polarity)) sampleMetadata$polarity <- NA
 
-            #Extract the polarity (a list of polarities)
-            polarity <- fData(xdata)[fData(xdata)$fileIdx == fileIdx, "polarity"]
-            #Verify if all the scans have the same polarity
-            uniq_list <- unique(polarity)
-            if (length(uniq_list) > 1) {
-                polarity <- "mixed"
-            } else {
-                polarity <- as.character(uniq_list)
-            }
+      #Extract the polarity (a list of polarities)
+      polarity <- fData(xdata)[fData(xdata)$fileIdx == fileIdx, "polarity"]
+      #Verify if all the scans have the same polarity
+      uniq_list <- unique(polarity)
+      if (length(uniq_list) > 1) {
+        polarity <- "mixed"
+      } else {
+        polarity <- as.character(uniq_list)
+      }
 
-            #Set the polarity attribute
-            sampleMetadata$polarity[fileIdx] <- polarity
-        }
-
+      #Set the polarity attribute
+      sampleMetadata$polarity[fileIdx] <- polarity
     }
 
-    write.table(sampleMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = sampleMetadataOutput)
+  }
 
-    return(list("sampleNamesOrigin" = sampleNamesOrigin, "sampleNamesMakeNames" = sampleNamesMakeNames))
+  write.table(sampleMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = sampleMetadataOutput)
+
+  return(list("sampleNamesOrigin" = sampleNamesOrigin, "sampleNamesMakeNames" = sampleNamesMakeNames))
 
 }
 
@@ -354,9 +364,9 @@
 # This function will compute MD5 checksum to check the data integrity
 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr
 getMd5sum <- function(files) {
-    cat("Compute md5 checksum...\n")
-    library(tools)
-    return(as.matrix(md5sum(files)))
+  cat("Compute md5 checksum...\n")
+  library(tools)
+  return(as.matrix(md5sum(files)))
 }
 
 # This function retrieve the raw file in the working directory
@@ -365,87 +375,87 @@
 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr
 retrieveRawfileInTheWorkingDir <- function(singlefile, zipfile, args, prefix = "") {
 
-    if (!(prefix %in% c("", "Positive", "Negative", "MS1", "MS2"))) stop("prefix must be either '', 'Positive', 'Negative', 'MS1' or 'MS2'")
+  if (!(prefix %in% c("", "Positive", "Negative", "MS1", "MS2"))) stop("prefix must be either '', 'Positive', 'Negative', 'MS1' or 'MS2'")
 
-    # single - if the file are passed in the command arguments -> refresh singlefile
-    if (!is.null(args[[paste0("singlefile_galaxyPath", prefix)]])) {
-      singlefile_galaxyPaths <- unlist(strsplit(args[[paste0("singlefile_galaxyPath", prefix)]], "\\|"))
-      singlefile_sampleNames <- unlist(strsplit(args[[paste0("singlefile_sampleName", prefix)]], "\\|"))
+  # single - if the file are passed in the command arguments -> refresh singlefile
+  if (!is.null(args[[paste0("singlefile_galaxyPath", prefix)]])) {
+    singlefile_galaxyPaths <- unlist(strsplit(args[[paste0("singlefile_galaxyPath", prefix)]], "\\|"))
+    singlefile_sampleNames <- unlist(strsplit(args[[paste0("singlefile_sampleName", prefix)]], "\\|"))
 
-      singlefile <- NULL
-      for (singlefile_galaxyPath_i in seq_len(length(singlefile_galaxyPaths))) {
-        singlefile_galaxyPath <- singlefile_galaxyPaths[singlefile_galaxyPath_i]
-        singlefile_sampleName <- singlefile_sampleNames[singlefile_galaxyPath_i]
-        # In case, an url is used to import data within Galaxy
-        singlefile_sampleName <- tail(unlist(strsplit(singlefile_sampleName, "/")), n = 1)
-        singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath
+    singlefile <- NULL
+    for (singlefile_galaxyPath_i in seq_len(length(singlefile_galaxyPaths))) {
+      singlefile_galaxyPath <- singlefile_galaxyPaths[singlefile_galaxyPath_i]
+      singlefile_sampleName <- singlefile_sampleNames[singlefile_galaxyPath_i]
+      # In case, an url is used to import data within Galaxy
+      singlefile_sampleName <- tail(unlist(strsplit(singlefile_sampleName, "/")), n = 1)
+      singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath
+    }
+  }
+  # zipfile - if the file are passed in the command arguments -> refresh zipfile
+  if (!is.null(args[[paste0("zipfile", prefix)]]))
+    zipfile <- args[[paste0("zipfile", prefix)]]
+
+  # single
+  if (!is.null(singlefile) && (length("singlefile") > 0)) {
+    files <- vector()
+    for (singlefile_sampleName in names(singlefile)) {
+      singlefile_galaxyPath <- singlefile[[singlefile_sampleName]]
+      if (!file.exists(singlefile_galaxyPath)) {
+        error_message <- paste("Cannot access the sample:", singlefile_sampleName, "located:", singlefile_galaxyPath, ". Please, contact your administrator ... if you have one!")
+        print(error_message)
+        stop(error_message)
       }
-    }
-    # zipfile - if the file are passed in the command arguments -> refresh zipfile
-    if (!is.null(args[[paste0("zipfile", prefix)]]))
-      zipfile <- args[[paste0("zipfile", prefix)]]
-
-    # single
-    if (!is.null(singlefile) && (length("singlefile") > 0)) {
-        files <- vector()
-        for (singlefile_sampleName in names(singlefile)) {
-            singlefile_galaxyPath <- singlefile[[singlefile_sampleName]]
-            if (!file.exists(singlefile_galaxyPath)) {
-                error_message <- paste("Cannot access the sample:", singlefile_sampleName, "located:", singlefile_galaxyPath, ". Please, contact your administrator ... if you have one!")
-                print(error_message); stop(error_message)
-            }
 
-            if (!suppressWarnings(try(file.link(singlefile_galaxyPath, singlefile_sampleName), silent = T)))
-                file.copy(singlefile_galaxyPath, singlefile_sampleName)
-            files <- c(files, singlefile_sampleName)
-        }
+      if (!suppressWarnings(try(file.link(singlefile_galaxyPath, singlefile_sampleName), silent = TRUE)))
+        file.copy(singlefile_galaxyPath, singlefile_sampleName)
+      files <- c(files, singlefile_sampleName)
     }
-    # zipfile
-    if (!is.null(zipfile) && (zipfile != "")) {
-        if (!file.exists(zipfile)) {
-            error_message <- paste("Cannot access the Zip file:", zipfile, ". Please, contact your administrator ... if you have one!")
-            print(error_message)
-            stop(error_message)
-        }
-        suppressWarnings(unzip(zipfile, unzip = "unzip"))
+  }
+  # zipfile
+  if (!is.null(zipfile) && (zipfile != "")) {
+    if (!file.exists(zipfile)) {
+      error_message <- paste("Cannot access the Zip file:", zipfile, ". Please, contact your administrator ... if you have one!")
+      print(error_message)
+      stop(error_message)
+    }
+    suppressWarnings(unzip(zipfile, unzip = "unzip"))
 
-        #get the directory name
-        suppressWarnings(filesInZip <- unzip(zipfile, list = T))
-        directories <- unique(unlist(lapply(strsplit(filesInZip$Name, "/"), function(x) x[1])))
-        directories <- directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir]
-        directory <- "."
-        if (length(directories) == 1) directory <- directories
+    #get the directory name
+    suppressWarnings(filesInZip <- unzip(zipfile, list = TRUE))
+    directories <- unique(unlist(lapply(strsplit(filesInZip$Name, "/"), function(x) x[1])))
+    directories <- directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir]
+    directory <- "."
+    if (length(directories) == 1) directory <- directories
 
-        cat("files_root_directory\t", directory, "\n")
+    cat("files_root_directory\t", directory, "\n")
 
-        filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]", "[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
-        filepattern <- paste(paste("\\.", filepattern, "$", sep = ""), collapse = "|")
-        info <- file.info(directory)
-        listed <- list.files(directory[info$isdir], pattern = filepattern, recursive = TRUE, full.names = TRUE)
-        files <- c(directory[!info$isdir], listed)
-        exists <- file.exists(files)
-        files <- files[exists]
+    filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]", "[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
+    filepattern <- paste(paste("\\.", filepattern, "$", sep = ""), collapse = "|")
+    info <- file.info(directory)
+    listed <- list.files(directory[info$isdir], pattern = filepattern, recursive = TRUE, full.names = TRUE)
+    files <- c(directory[!info$isdir], listed)
+    exists <- file.exists(files)
+    files <- files[exists]
 
-    }
-    return(list(zipfile = zipfile, singlefile = singlefile, files = files))
-
+  }
+  return(list(zipfile = zipfile, singlefile = singlefile, files = files))
 }
 
 
 # This function retrieve a xset like object
 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr
 getxcmsSetObject <- function(xobject) {
-    # XCMS 1.x
-    if (class(xobject) == "xcmsSet")
-        return(xobject)
-    # XCMS 3.x
-    if (class(xobject) == "XCMSnExp") {
-        # Get the legacy xcmsSet object
-        suppressWarnings(xset <- as(xobject, "xcmsSet"))
-        if (!is.null(xset@phenoData$sample_group))
-            sampclass(xset) <- xset@phenoData$sample_group
-        else
-            sampclass(xset) <- "."
-        return(xset)
-    }
+  # XCMS 1.x
+  if (class(xobject) == "xcmsSet")
+    return(xobject)
+  # XCMS 3.x
+  if (class(xobject) == "XCMSnExp") {
+    # Get the legacy xcmsSet object
+    suppressWarnings(xset <- as(xobject, "xcmsSet"))
+    if (!is.null(xset@phenoData$sample_group))
+      sampclass(xset) <- xset@phenoData$sample_group
+    else
+      sampclass(xset) <- "."
+    return(xset)
+  }
 }
--- a/macros_xcms.xml	Wed Apr 07 09:53:54 2021 +0000
+++ b/macros_xcms.xml	Mon Sep 11 09:14:35 2023 +0000
@@ -2,6 +2,8 @@
 <macros>
 
     <token name="@TOOL_VERSION@">3.12.0</token>
+    <token name="@VERSION_SUFFIX@">1</token>
+    <token name="@PROFILE@">21.09</token>
     <xml name="requirements">
         <requirements>
             <requirement type="package" version="@TOOL_VERSION@">bioconductor-xcms</requirement>
@@ -17,7 +19,7 @@
         #if $file_load_section.file_load_conditional.file_load_select == "yes":
             #if $file_load_section.file_load_conditional.input[0].is_of_type("mzxml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzdata") or $file_load_section.file_load_conditional.input[0].is_of_type("netcdf"):
                 #set singlefile_galaxyPath = '|'.join( [ str( $single_file ) for $single_file in $file_load_section.file_load_conditional.input ] )
-                #set singlefile_sampleName = '|'.join( [ str( $single_file.name ) for $single_file in $file_load_section.file_load_conditional.input ] )
+                #set singlefile_sampleName = '|'.join( [ str( $single_file.element_identifier ) for $single_file in $file_load_section.file_load_conditional.input ] )
 
                 singlefile_galaxyPath '$singlefile_galaxyPath' singlefile_sampleName '$singlefile_sampleName'
             #else
@@ -36,7 +38,7 @@
                 <when value="no">
                 </when>
                 <when value="yes">
-                    <param name="input" type="data" format="mzxml,mzml,mzdata,netcdf,no_unzip.zip,zip" multiple="true" label="File(s) from your history containing your chromatograms" help="Single file mode for the format: mzxml, mzml, mzdata and netcdf. Zip file mode for the format: no_unzip.zip, zip. See the help section below." />
+                    <param name="input" type="data" format="mzxml,mzml,mzdata,netcdf,zip" multiple="true" label="File(s) from your history containing your chromatograms" help="Single file mode for the format: mzxml, mzml, mzdata and netcdf. Zip file mode for the format: zip. See the help section below." />
                 </when>
             </conditional>
         </section>
@@ -80,7 +82,7 @@
 
     <!-- PEAKLIST -->
     <token name="@COMMAND_PEAKLIST@">
-        #if $peaklist.peaklistBool
+        #if $peaklist.peaklistBool == 'true'
             convertRTMinute $peaklist.convertRTMinute
             numDigitsMZ $peaklist.numDigitsMZ
             numDigitsRT $peaklist.numDigitsRT
@@ -103,14 +105,17 @@
 
     <xml name="input_peaklist_section">
         <section name="peaklist" title="Peak List" expanded="True">
-            <param name="peaklistBool" type="hidden" label="Get the Peak List" value="True" />
+            <param name="peaklistBool" type="hidden" label="Get the Peak List" value="true" />
             <expand macro="input_peaklist"/>
         </section>
     </xml>
 
     <xml name="input_peaklist_conditional">
         <conditional name="peaklist">
-            <param name="peaklistBool" type="boolean" label="Get the Peak List" />
+            <param name="peaklistBool" type="select" label="Get the Peak List">
+                <option value="true">Yes</option>
+                <option value="false">No</option>
+            </param>
             <when value="true">
               <expand macro="input_peaklist"/>
             </when>
@@ -120,10 +125,10 @@
 
     <xml name="output_peaklist"  token_function="">
         <data name="variableMetadata" format="tabular" label="${image.name[:-6]}.@FUNCTION@.variableMetadata.tsv" from_work_dir="variableMetadata.tsv" >
-            <filter>(peaklist['peaklistBool'])</filter>
+            <filter>peaklist['peaklistBool'] == 'true'</filter>
         </data>
         <data name="dataMatrix" format="tabular" label="${image.name[:-6]}.@FUNCTION@.dataMatrix.tsv" from_work_dir="dataMatrix.tsv" >
-            <filter>(peaklist['peaklistBool'])</filter>
+            <filter>peaklist['peaklistBool'] == 'true'</filter>
         </data>
     </xml>
 
@@ -243,24 +248,24 @@
 .. _xcms: https://bioconductor.org/packages/release/bioc/html/xcms.html
 .. _manual: http://www.bioconductor.org/packages/release/bioc/manuals/xcms/man/xcms.pdf
 .. _example: https://bioconductor.org/packages/release/bioc/vignettes/xcms/inst/doc/xcms.html
-.. _News: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS
+.. _news: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS
 
     </token>
 
     <token name="@HELP_XCMS_NEWVERSION_3440@">
 **Version 3.4.4.0 - 08/02/2019**
 
-- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS News_)
+- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS news_)
     </token>
     <token name="@HELP_XCMS_NEWVERSION_3610@">
 **Version 3.6.1+galaxy* - 03/09/2019**
 
-- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS News_)
+- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS news_)
     </token>
     <token name="@HELP_XCMS_NEWVERSION_31200@">
 **Version 3.12.0+galaxy* - 03/03/2020**
 
-- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS News_)
+- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS news_)
     </token>
 
     <xml name="citation">
--- a/repository_dependencies.xml	Wed Apr 07 09:53:54 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,5 +0,0 @@
-<?xml version="1.0" ?>
-<repositories>
-    <repository name="no_unzip_datatype" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" changeset_revision="7800ba9a4c1e"/>
-    <repository name="rdata_xcms_datatypes" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" changeset_revision="544f6d2329ac"/>
-</repositories>
\ No newline at end of file
Binary file static/images/msnbase_readmsdata_workflow.png has changed
Binary file static/images/xcms_fillpeaks_workflow.png has changed
Binary file static/images/xcms_group.png has changed
Binary file static/images/xcms_group_workflow.png has changed
Binary file static/images/xcms_plot_chromatogram_workflow.png has changed
Binary file static/images/xcms_retcor.png has changed
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MM14.mzML	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,3667 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<mzML 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.xsd" accession="" version="1.1">
+	<cvList count="2">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/>
+		<cv id="UO" fullName="Unit Ontology" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
+	</cvList>
+	<fileDescription>
+		<fileContent>
+			<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+		</fileContent>
+		<sourceFileList count="1">
+			<sourceFile id="sf_ru_0" name="analysis.baf" location="MM14_20uM_2-A%2c4_01_1745.d/">
+				<cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="" />
+				<cvParam cvRef="MS" accession="MS:1000564" name="PSI mzData file" />
+			<cvParam cvRef="MS" accession="MS:1000824" name="no nativeID format" />
+			</sourceFile>
+		</sourceFileList>
+		<contact>
+			<cvParam cvRef="MS" accession="MS:1000586" name="contact name" value="Customer, Bruker" />
+			<cvParam cvRef="MS" accession="MS:1000590" name="contact organization" value="" />
+		</contact>
+	</fileDescription>
+	<sampleList count="1">
+		<sample id="sa_0" name="MM14_20uM">
+			<cvParam cvRef="MS" accession="MS:1000004" name="sample mass" value="0"  unitAccession="UO:0000021" unitName="gram" unitCvRef="UO" />
+			<cvParam cvRef="MS" accession="MS:1000005" name="sample volume" value="0" unitAccession="UO:0000098" unitName="milliliter" unitCvRef="UO" />
+			<cvParam cvRef="MS" accession="MS:1000006" name="sample concentration" value="0" unitAccession="UO:0000175" unitName="gram per liter" unitCvRef="UO" />
+		</sample>
+	</sampleList>
+	<softwareList count="3">
+		<software id="so_in_0" version="" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+		<software id="so_dp_0" version="1.3.3" >
+			<cvParam cvRef="MS" accession="MS:1000717" name="CompassXport" />
+		</software>
+		<software id="so_dp_1" version="1.4" >
+			<cvParam cvRef="MS" accession="MS:1000756" name="FileConverter" />
+		</software>
+	</softwareList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="ic_0">
+			<cvParam cvRef="MS" accession="MS:1000031" name="instrument model" />
+			<componentList count="3">
+				<source order="0">
+					<cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" />
+				</source>
+				<analyzer order="0">
+					<cvParam cvRef="MS" accession="MS:1000014" name="accuracy" value="0" unitAccession="UO:0000169" unitName="parts per million" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000022" name="TOF Total Path Length" value="0" unitAccession="UO:0000008" unitName="meter" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000024" name="final MS exponent" value="0" />
+					<cvParam cvRef="MS" accession="MS:1000025" name="magnetic field strength" value="0" unitAccession="UO:0000228" unitName="tesla" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000443" name="mass analyzer type" />
+				</analyzer>
+				<detector order="0">
+					<cvParam cvRef="MS" accession="MS:1000028" name="detector resolution" value="0" />
+					<cvParam cvRef="MS" accession="MS:1000029" name="sampling frequency" value="0" unitAccession="UO:0000106" unitName="hertz" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000026" name="detector type" />
+				</detector>
+			</componentList>
+			<softwareRef ref="so_in_0" />
+		</instrumentConfiguration>
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="dp_ru_0">
+			<processingMethod order="0" softwareRef="so_dp_0">
+				<cvParam cvRef="MS" accession="MS:1000034" name="charge deconvolution" />
+				<cvParam cvRef="MS" accession="MS:1000033" name="deisotoping" />
+				<cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2008-04-17+05:41" />
+			</processingMethod>
+			<processingMethod order="0" softwareRef="so_dp_1">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" />
+				<cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2010-01-05+22:44" />
+				<userParam name="parameter: in" type="xsd:string" value="MM14.mzdata"/>
+				<userParam name="parameter: out" type="xsd:string" value="MM14.mzML"/>
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run id="ru_0" defaultInstrumentConfigurationRef="ic_0" sampleRef="sa_0" defaultSourceFileRef="sf_ru_0">
+		<spectrumList count="112" defaultDataProcessingRef="dp_ru_0">
+			<spectrum id="spectrum=1" index="0" defaultArrayLength="1378">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="270.334" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110.143" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.73" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14700">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			<spectrum id="spectrum=2" index="1" defaultArrayLength="1356">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="270.671" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
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+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.0453" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.7" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</scanWindowList>
+					</scan>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=3" index="2" defaultArrayLength="1404">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="271.007" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.2609" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.9" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14976">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=4" index="3" defaultArrayLength="1496">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="271.343" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.6745" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.31" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15960">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=5" index="4" defaultArrayLength="1525">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="271.68" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.4113" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.2" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
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+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16268">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=6" index="5" defaultArrayLength="1498">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="272.016" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.9061" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.92" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15980">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=7" index="6" defaultArrayLength="1484">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="272.353" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.216" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.61" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15832">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=8" index="7" defaultArrayLength="1532">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="272.689" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="104.953" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.5" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
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+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16344">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=9" index="8" defaultArrayLength="1532">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="273.025" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.2224" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.7" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16344">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=10" index="9" defaultArrayLength="1513">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="273.362" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.98" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16140">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=11" index="10" defaultArrayLength="1563">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="273.698" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="106.903" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.22" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16672">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=12" index="11" defaultArrayLength="1522">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="274.034" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.758" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.56" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16236">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=13" index="12" defaultArrayLength="1571">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="274.371" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="94.968" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.92" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16760">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=14" index="13" defaultArrayLength="1553">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="274.707" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.3733" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.14" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16568">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="16568">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=15" index="14" defaultArrayLength="1606">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="275.043" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.766" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.19" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17132">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=16" index="15" defaultArrayLength="1583">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="275.38" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.0697" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.34" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16888">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=17" index="16" defaultArrayLength="1567">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="275.716" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.817" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.12" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16716">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="spectrum=18" index="17" defaultArrayLength="1662">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="276.052" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.0532" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.84" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17728">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=19" index="18" defaultArrayLength="1628">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="276.389" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.3635" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.06" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17368">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=20" index="19" defaultArrayLength="1604">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="276.725" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.504" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.04" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17112">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=21" index="20" defaultArrayLength="1647">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="277.061" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.514" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.77" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17568">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=22" index="21" defaultArrayLength="1594">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="277.399" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.713" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17004">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=23" index="22" defaultArrayLength="1643">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="277.735" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.7649" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.11" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17528">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=24" index="23" defaultArrayLength="1673">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="278.072" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.8104" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.21" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17848">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=25" index="24" defaultArrayLength="1695">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="278.408" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.027" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.56" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="18080">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=26" index="25" defaultArrayLength="1595">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="278.744" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.3983" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.16" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17016">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=27" index="26" defaultArrayLength="1592">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="279.081" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.394" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.45" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16984">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=28" index="27" defaultArrayLength="1614">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="279.417" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="94.9554" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.99" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17216">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=29" index="28" defaultArrayLength="1558">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="279.753" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.8273" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.76" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16620">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="spectrum=30" index="29" defaultArrayLength="1539">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="280.089" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="106.991" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.98" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16416">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=31" index="30" defaultArrayLength="1532">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="280.426" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.6065" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.96" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
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+				</scanList>
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+					<binaryDataArray encodedLength="16344">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=32" index="31" defaultArrayLength="1546">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="280.762" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.883" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.51" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16492">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=33" index="32" defaultArrayLength="1506">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="281.098" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.2646" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.53" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16064">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=34" index="33" defaultArrayLength="1428">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="281.435" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.8165" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.57" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15232">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=35" index="34" defaultArrayLength="1448">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="281.771" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.71" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.76" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15448">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=36" index="35" defaultArrayLength="1431">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="282.107" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0459" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.44" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15264">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=37" index="36" defaultArrayLength="1393">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="282.444" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.8484" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.74" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14860">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=38" index="37" defaultArrayLength="1409">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="282.78" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.973" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.69" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15032">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=39" index="38" defaultArrayLength="1410">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="283.116" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="107.519" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.87" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15040">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=40" index="39" defaultArrayLength="1342">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="283.453" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.951" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.68" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14316">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=41" index="40" defaultArrayLength="1366">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="283.789" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.5629" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.41" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14572">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=43" index="42" defaultArrayLength="1367">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="284.463" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.3999" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.17" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14584">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=45" index="44" defaultArrayLength="1365">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="285.135" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.9231" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.83" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14560">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="spectrum=47" index="46" defaultArrayLength="1325">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="285.812" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=49" index="48" defaultArrayLength="1383">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="286.485" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="106.958" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.9" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14752">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=50" index="49" defaultArrayLength="1342">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="286.821" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="107.412" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.44" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14316">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=51" index="50" defaultArrayLength="1398">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="287.157" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.909" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.39" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14912">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=52" index="51" defaultArrayLength="1371">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="287.495" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.091" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.95" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14624">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=53" index="52" defaultArrayLength="1347">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="287.832" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="108.083" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.68" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14368">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=54" index="53" defaultArrayLength="1339">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="288.168" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.952" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.34" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14284">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=55" index="54" defaultArrayLength="1407">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="288.505" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="113.018" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15008">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=56" index="55" defaultArrayLength="1414">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="288.841" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.5377" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.404" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+					<binaryDataArray encodedLength="15084">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=57" index="56" defaultArrayLength="1335">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="289.177" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.844" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.05" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14240">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=58" index="57" defaultArrayLength="1371">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="289.514" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0429" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.35" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
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+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+			</spectrum>
+			<spectrum id="spectrum=59" index="58" defaultArrayLength="1301">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="289.85" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.0969" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.52" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=60" index="59" defaultArrayLength="1341">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="290.186" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="106.975" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.63" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
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+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=61" index="60" defaultArrayLength="1348">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="290.523" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="107.059" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.12" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14380">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=62" index="61" defaultArrayLength="1388">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="290.859" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0973" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.765" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14808">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=63" index="62" defaultArrayLength="1365">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="291.195" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.7428" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.34" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14560">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=65" index="64" defaultArrayLength="1301">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="291.868" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.015" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.93" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="13880">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=66" index="65" defaultArrayLength="1315">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="292.204" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="109.076" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.74" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=67" index="66" defaultArrayLength="1368">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="292.54" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.936" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.292" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14592">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=69" index="68" defaultArrayLength="1351">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="293.213" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.805" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.32" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=70" index="69" defaultArrayLength="1394">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="293.549" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.936" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.6" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14872">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=71" index="70" defaultArrayLength="1409">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="293.886" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110.089" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15032">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=72" index="71" defaultArrayLength="1363">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="294.222" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="104.476" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.06" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14540">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=74" index="73" defaultArrayLength="1423">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="294.895" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="109.132" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.24" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15180">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=75" index="74" defaultArrayLength="1381">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="295.231" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.2734" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.42" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14732">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=76" index="75" defaultArrayLength="1429">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="295.567" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.1909" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.54" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15244">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=77" index="76" defaultArrayLength="1437">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="295.903" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0381" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.3" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15328">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=78" index="77" defaultArrayLength="1405">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="296.24" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.8776" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.96" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14988">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=79" index="78" defaultArrayLength="1395">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="296.576" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.008" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.89" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14880">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=80" index="79" defaultArrayLength="1377">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="296.912" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.954" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.9" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14688">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=81" index="80" defaultArrayLength="1352">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="297.249" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.4971" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14424">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=82" index="81" defaultArrayLength="1342">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="297.586" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.6416" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.06" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14316">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=83" index="82" defaultArrayLength="1362">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="297.923" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.6236" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.29" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14528">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=85" index="84" defaultArrayLength="1413">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="298.595" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="116.067" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.76" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15072">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=86" index="85" defaultArrayLength="1425">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="298.932" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.856" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="994.452" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15200">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=87" index="86" defaultArrayLength="1378">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="299.268" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.086" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.9" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14700">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=89" index="88" defaultArrayLength="1459">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="299.941" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="94.8068" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.3" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15564">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=90" index="89" defaultArrayLength="1472">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="300.277" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.6354" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.73" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
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+					</scan>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=91" index="90" defaultArrayLength="1510">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="300.613" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.025" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="996.983" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=92" index="91" defaultArrayLength="1514">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="300.95" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.52" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16152">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=93" index="92" defaultArrayLength="1487">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
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+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.4145" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.315" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
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+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=94" index="93" defaultArrayLength="1398">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="301.622" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.9135" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.32" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14912">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=95" index="94" defaultArrayLength="1385">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="301.958" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="102.912" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14776">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=96" index="95" defaultArrayLength="1413">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="302.295" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.417" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.83" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15072">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=97" index="96" defaultArrayLength="1434">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="302.631" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="102.284" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.87" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15296">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=98" index="97" defaultArrayLength="1341">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="302.968" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.501" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.78" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14304">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=99" index="98" defaultArrayLength="1379">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="303.304" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.497" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.43" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14712">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=100" index="99" defaultArrayLength="1375">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="303.641" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.009" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.95" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14668">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=102" index="101" defaultArrayLength="1390">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="304.314" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.734" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.48" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14828">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=103" index="102" defaultArrayLength="1334">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="304.65" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.6412" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.862" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14232">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=104" index="103" defaultArrayLength="1350">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="304.986" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="107.732" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.43" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14400">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=105" index="104" defaultArrayLength="1396">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="305.323" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.9752" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.35" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14892">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=106" index="105" defaultArrayLength="1390">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="305.659" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110.574" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.73" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14828">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=107" index="106" defaultArrayLength="1370">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="305.995" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.091" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="998.682" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14616">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+			</spectrum>
+			<spectrum id="spectrum=108" index="107" defaultArrayLength="1404">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="306.332" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
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+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.4993" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.44" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=109" index="108" defaultArrayLength="1356">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="306.668" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="112.518" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.45" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14464">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=111" index="110" defaultArrayLength="1403">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="307.34" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.965" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.86" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14968">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=112" index="111" defaultArrayLength="1473">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="307.678" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.4734" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15712">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
\ No newline at end of file
Binary file test-data/TICs.pdf has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO-single-class.xset.group.retcor.group.fillPeaks.dataMatrix.NAless.tsv	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,8210 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO-single-class.xset.group.retcor.group.fillPeaks.variableMetadata.tsv	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,8210 @@
+name	namecustom	mz	mzmin	mzmax	rt	rtmin	rtmax	npeaks	KO	WT	peakidx	ms_level
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.summary.html	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,165 @@
+<!DOCTYPE html>
+<HTML lang='en'>
+<HEAD>
+<meta http-equiv='Content-Type' content='text/html; charset=UTF-8' />
+<title>[W4M] XCMS analysis summary</title>
+<style>
+table, tr, td, th { border: 1px solid #000000; border-collapse:collapse; }
+td, th { padding: 5px; padding-right: 12px; }
+th { background: #898989; text-align:left;color: white;}
+h2 { color: #FFA212; }
+ul li { margin-bottom:10px; }
+</style>
+</HEAD>
+<BODY>
+<div><h1>___ XCMS analysis summary using Workflow4Metabolomics ___</h1>
+By: planemo@galaxyproject.org - 
+Date: 230525-08:53:25
+</div>
+<h2>Samples used:</h2>
+<div><table>
+<tr><th>sample</th><th>filename</th></tr>
+<tr><td>ko15</td><td>ko15.CDF</td></tr><tr><td>ko16</td><td>ko16.CDF</td></tr><tr><td>wt15</td><td>wt15.CDF</td></tr><tr><td>wt16</td><td>wt16.CDF</td></tr>
+</table>
+
+</div>
+<h2>Function launched:</h2>
+<div><table>
+<tr><th>timestamp<sup>***</sup></th><th>function</th><th>argument</th><th>value</th></tr>
+<tr><td>Mon May 11 09:37:30 2020</td><td>Peak detection</td><td colspan='2'><pre>
+Object of class:  CentWaveParam 
+Parameters:
+ ppm: 25 
+ peakwidth: 20, 50 
+ snthresh: 10 
+ prefilter: 3, 100 
+ mzCenterFun: wMean 
+ integrate: 1 
+ mzdiff: -0.001 
+ fitgauss: FALSE 
+ noise: 0 
+ verboseColumns: FALSE 
+ roiList length: 0 
+ firstBaselineCheck TRUE 
+ roiScales length: 0 
+</pre></td></tr>
+<tr><td>Mon May 11 09:37:49 2020</td><td>Peak grouping</td><td colspan='2'><pre>
+Object of class:  PeakDensityParam 
+Parameters:
+ sampleGroups: character of length 4 
+ bw: 5 
+ minFraction: 0.3 
+ minSamples: 1 
+ binSize: 0.01 
+ maxFeatures: 50 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:08 2020</td><td>Retention time correction</td><td colspan='2'><pre>
+Object of class:  PeakGroupsParam 
+Parameters:
+ minFraction: 0.85 
+ extraPeaks: 1 
+ smooth: loess 
+ span: 0.2 
+ family: gaussian 
+ subset:  
+ number of peak groups: 53 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:09 2020</td><td>Peak grouping</td><td colspan='2'><pre>
+Object of class:  PeakDensityParam 
+Parameters:
+ sampleGroups: character of length 4 
+ bw: 20 
+ minFraction: 0.4 
+ minSamples: 1 
+ binSize: 0.25 
+ maxFeatures: 50 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:18 2020</td><td>Missing peak filling</td><td colspan='2'><pre>
+Object of class:  FillChromPeaksParam 
+Parameters:
+ expandMz: 0 
+ expandRt: 0 
+ ppm: 0 
+</pre></td></tr>
+</table>
+<br/><sup>***</sup>timestamp format: DD MM dd hh:mm:ss YYYY or yymmdd-hh:mm:ss
+</div>
+<h2>Informations about the XCMSnExp object:</h2>
+<div><pre>
+MSn experiment data ("XCMSnExp")
+Object size in memory: 1.55 Mb
+- - - Spectra data - - -
+ MS level(s): 1 
+ Number of spectra: 5112 
+ MSn retention times: 41:38 - 75:7 minutes
+- - - Processing information - - -
+Data loaded [Mon May 11 09:37:30 2020] 
+ MSnbase version: 2.10.1 
+- - - Meta data  - - -
+phenoData
+  rowNames: 1 2 3 4
+  varLabels: sample_name sample_group
+  varMetadata: labelDescription
+Loaded from:
+  [1] ko15.CDF...  [4] wt16.CDF
+  Use 'fileNames(.)' to see all files.
+protocolData: none
+featureData
+  featureNames: F1.S0001 F1.S0002 ... F4.S1278 (5112 total)
+  fvarLabels: fileIdx spIdx ... spectrum (31 total)
+  fvarMetadata: labelDescription
+experimentData: use 'experimentData(object)'
+- - - xcms preprocessing - - -
+Chromatographic peak detection:
+ method: centWave 
+ 15405 peaks identified in 4 samples.
+ On average 3851 chromatographic peaks per sample.
+Alignment/retention time adjustment:
+ method: peak groups 
+Correspondence:
+ method: chromatographic peak density 
+ 6349 features identified.
+ Median mz range of features: 0
+ Median rt range of features: 0
+ 6154 filled peaks (on average 1538.5 per sample).
+</pre></div>
+<h2>Informations about the xcmsSet object:</h2>
+<div><pre>
+An "xcmsSet" object with 4 samples
+
+Time range: 2509.2-4481.8 seconds (41.8-74.7 minutes)
+Mass range: 200.1-600 m/z
+Peaks: 15405 (about 3851 per sample)
+Peak Groups: 6349 
+Sample classes: KO, WT 
+
+Feature detection:
+ o Peak picking performed on MS1.
+ o Scan range limited to  1 - 1278 
+Profile settings: method = bin
+                  step = 0.1
+
+Memory usage: 3.98 MB
+</pre></div>
+<h2>Citations:</h2>
+<div><ul>
+<li>To cite the <b>XCMS</b> package in publications use:
+<ul>
+<li>Smith, C.A. and Want, E.J. and O'Maille, G. and Abagyan,R. and Siuzdak, G.XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching and identification, Analytical Chemistry, 78:779-787 (2006)</li>
+<li>Ralf Tautenhahn, Christoph Boettcher, Steffen Neumann: Highly sensitive feature detection for high resolution LC/MS BMC Bioinformatics, 9:504 (2008)</li>
+<li>H. Paul Benton, Elizabeth J. Want and Timothy M. D. Ebbels Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data Bioinformatics, 26:2488 (2010)</li>
+</ul>
+</li>
+<li>To cite the <b>CAMERA</b> package in publications use:
+<ul>
+<li>Kuhl, C., Tautenhahn, R., Boettcher, C., Larson, T. R. and Neumann,S. CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets. Analytical Chemistry, 84:283-289 (2012)</li>
+</ul>
+</li>
+<li>To cite the <b>Workflow4Metabolimics (W4M)</b> project in publications use:
+<ul>
+<li>Franck Giacomoni, Gildas Le Corguillé, Misharl Monsoor, Marion Landi, Pierre Pericard, Mélanie Pétéra, Christophe Duperier, Marie Tremblay-Franco, Jean-François Martin, Daniel Jacob, Sophie Goulitquer, Etienne A. Thévenot and Christophe Caron (2014). Workflow4Metabolomics: A collaborative research infrastructure for computational metabolomics. Bioinformatics  doi:10.1093/bioinformatics/btu813</li>
+</ul>
+</li>
+</ul></div>
+</BODY>
+</HTML>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.dataMatrix.tsv	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,8373 @@
+name	ko15	ko16	wt15	wt16
+M200T2877	NA	506848.884266667	NA	NA
+M200T3188	NA	4333.4849999999	NA	NA
+M200T3483	6029.94499999992	NA	NA	NA
+M200T3874	1144.01499999999	NA	NA	NA
+M200T3672	NA	NA	5108.15999999988	NA
+M200T3523	NA	NA	4586.52650000006	NA
+M200T3980	NA	NA	NA	1242.61000000004
+M200T3811	NA	NA	1018.81499999998	NA
+M201T3548	NA	2863.6449999999	NA	NA
+M201T3778	NA	NA	1680.81000000006	NA
+M201T4055	NA	NA	1339.64000000005	NA
+M201T3270	NA	NA	4090.91000000014	NA
+M201T2559	NA	14307.2299999999	NA	NA
+M201T3630	NA	NA	NA	2931.24499999993
+M201T3141	NA	254581.758476187	NA	NA
+M201T3991	NA	NA	1657.33500000006	NA
+M201T3683	NA	NA	2906.20499999993	NA
+M201T3802	NA	NA	NA	3245.80999999992
+M201T3506	4023.61499999999	NA	NA	NA
+M201T4059	NA	NA	1275.47500000004	NA
+M201T3885	NA	1220.70000000004	NA	NA
+M201T4040	NA	NA	NA	1220.69999999998
+M201T3930	NA	NA	1284.72816666668	NA
+M201T4157	NA	774.575999999962	NA	NA
+M202T4013	NA	NA	831.015000000029	NA
+M202T3852	892.050000000031	NA	NA	NA
+M202T3298	2759.095	NA	NA	NA
+M202T3285	NA	3872.96250000005	NA	NA
+M202T3318	3588.54500000001	NA	NA	NA
+M202T3170	7682.58500000004	NA	NA	NA
+M202T4062	NA	NA	754.233600000007	NA
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+M416T2685	487698.643851063	596092.78476923	522474.281535714	485270.385571428
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+M591T3008	NA	165511.540500001	NA	NA
+M591T2614	NA	NA	NA	11015.5950624999
+M591T2955	NA	NA	64886.4055384617	NA
+M591T2997	NA	441170.950500002	1834677.02934376	NA
+M591T3454	NA	NA	NA	11010.7536666667
+M591T2727	NA	NA	5533.83999999987	NA
+M591T2767	NA	NA	NA	2053.27999999997
+M591T3683	5832.75499999992	NA	NA	NA
+M591T3695	NA	NA	NA	2843.60499999996
+M591T3587	NA	NA	NA	3503.58720000003
+M591T2935	NA	NA	NA	3724.69999999991
+M591T4132	NA	NA	NA	83763.9487499999
+M591T2839	NA	NA	6285.03999999985	NA
+M591T3570	NA	8915.80500000031	NA	NA
+M591T3156	NA	4936.00999999993	NA	NA
+M591T4436	NA	NA	NA	1611.86416666663
+M592T3650	NA	NA	4263.06000000015	NA
+M592T2936	NA	NA	5669.9950000002	NA
+M592T4170	3949.9115294118	NA	NA	NA
+M592T3348	1527.44000000005	NA	NA	NA
+M592T2553	NA	NA	NA	3610.45499999995
+M592T2572	NA	NA	2874.90499999993	NA
+M592T3433	NA	4748.21000000017	NA	NA
+M592T2578	NA	NA	3258.32999999992	NA
+M592T3093	NA	NA	7439.05920000007	NA
+M592T2961	NA	4453.98999999992	NA	NA
+M592T3151	NA	NA	6154.75169999996	NA
+M592T2530	NA	7238.12499999993	NA	NA
+M592T3107	NA	160126.864615384	NA	214160.291653848
+M592T3049	173415.503238095	NA	215762.120608697	NA
+M592T3746	4009.53000000014	NA	NA	NA
+M592T3681	NA	11731.2399999997	NA	NA
+M592T3710	NA	NA	11740.6299999999	NA
+M592T3789	7255.34000000025	NA	NA	NA
+M592T3670	NA	62748.6750000007	NA	NA
+M592T2983	NA	NA	238581.803131579	NA
+M592T2994	NA	NA	218164.758407406	NA
+M592T3126	6572.16000000006	NA	NA	NA
+M592T4217	NA	NA	NA	4004.66440000003
+M592T4135	NA	NA	NA	41120.7975652181
+M592T3412	NA	NA	NA	2800.99200000002
+M592T2963	NA	5458.71999999996	NA	NA
+M592T4271	NA	NA	956.214999999941	NA
+M592T2742	4768.55500000001	NA	NA	NA
+M592T2789	NA	NA	NA	3372.575
+M592T3922	NA	NA	NA	7301.35680000006
+M592T2722	NA	NA	NA	1137.75500000004
+M592T3304	NA	NA	2291.15999999997	NA
+M592T3484	NA	NA	20299.6149999995	NA
+M593T2891	NA	NA	29562.5258999998	NA
+M593T2827	NA	NA	NA	2914.02999999993
+M593T3508	NA	88532.0499999994	NA	NA
+M593T2899	NA	NA	47352.2049999998	NA
+M593T2916	NA	31245.2541538455	NA	NA
+M593T2655	NA	NA	NA	2730.925
+M593T2525	NA	3552.54999999995	NA	NA
+M593T2573	NA	4846.80500000017	NA	NA
+M593T3226	NA	NA	NA	3136.26000000011
+M593T3483	79368.9749999999	NA	33700.7100000001	NA
+M593T3434	NA	NA	NA	3574.45999999995
+M593T3112	NA	NA	NA	50102.0830434778
+M593T4038	NA	NA	11188.1849999999	NA
+M593T3177	2521.21499999998	NA	NA	NA
+M593T3861	5691.57436363634	NA	NA	NA
+M593T4068	7208.06099999989	NA	NA	NA
+M593T3260	NA	51538.5767619048	NA	38053.2602105268
+M593T2720	NA	5323.86830769232	NA	NA
+M593T3735	NA	61548.3199999992	NA	NA
+M593T3453	NA	NA	NA	7298.57699999987
+M593T3701	210828.499050003	880168.519999991	NA	NA
+M593T3251	NA	NA	30934.3146315789	NA
+M593T4129	NA	NA	6722.76266666659	NA
+M593T3803	NA	NA	52034.5875	NA
+M593T3431	NA	5749.81000000001	NA	NA
+M593T3278	NA	NA	NA	3392.48640000003
+M594T3752	5546.10685714288	NA	NA	NA
+M594T4033	16488.2976000001	NA	NA	NA
+M594T3716	NA	1702922.89493334	NA	NA
+M594T2789	NA	NA	3417.52319999983	NA
+M594T2747	NA	NA	NA	3262.87607142859
+M594T2609	NA	NA	NA	3439.70092307693
+M594T3044	NA	3026.70999999993	NA	NA
+M594T2536_1	NA	NA	8862.59499999999	NA
+M594T3494	22486.9971428575	NA	NA	NA
+M594T3356	NA	NA	NA	2693.36500000009
+M594T2602	161042.173000001	NA	NA	NA
+M594T3228	NA	NA	NA	6114.45499999999
+M594T3514	NA	NA	NA	9496.77120000008
+M594T3703	68356.630588236	NA	NA	NA
+M594T4165	1226.80319999994	NA	NA	NA
+M594T4332	NA	3095.42871428567	NA	NA
+M594T3361	NA	NA	231736.963862069	NA
+M594T3310	NA	NA	7324.19999999999	NA
+M594T4364	NA	1164.21119999994	NA	NA
+M594T3761	NA	NA	NA	14048.3144615385
+M594T3602	575200.048499998	NA	NA	NA
+M594T2536_2	NA	8189.64500000002	NA	NA
+M594T4354	NA	1481.93662500003	NA	NA
+M594T3259	NA	NA	NA	12816.72
+M594T3828	NA	NA	129274.651184211	NA
+M594T3612	NA	166249.127733331	NA	NA
+M594T2666	5148.84999999988	NA	NA	NA
+M594T3904	NA	3779.47500000013	NA	NA
+M594T3481	12388.5399999997	NA	NA	NA
+M595T4026	NA	NA	NA	6245.91499999996
+M595T4306	NA	NA	NA	1220.70000000004
+M595T4177	NA	NA	NA	1093.93499999999
+M595T2659	NA	NA	NA	4982.95999999993
+M595T2758	4156.19733333339	NA	NA	NA
+M595T2727	NA	NA	NA	2565.03499999994
+M595T2602	60509.4258518521	NA	NA	NA
+M595T3007	NA	316155.893850002	NA	NA
+M595T2994	NA	NA	1007151.89818182	NA
+M595T2647	NA	NA	6429.01999999985	NA
+M595T3775	NA	NA	149919.4475625	NA
+M595T3791	127545.669125001	NA	NA	NA
+M595T4346	NA	NA	NA	907.700000000032
+M595T4199	6956.14718749993	NA	NA	NA
+M595T2541	NA	NA	4907.84000000017	NA
+M595T3666	NA	19763.4829285715	7058.81280000006	NA
+M595T3498	NA	22606.4250000001	NA	NA
+M595T3564	NA	NA	NA	15343.2599999999
+M595T3780	17889.5149999996	NA	NA	NA
+M595T3331	NA	1840.43999999996	NA	NA
+M595T3547	NA	NA	11493.3599999997	NA
+M595T3614	NA	NA	24708.2200000009	NA
+M595T2653	NA	2237.94999999995	NA	NA
+M595T2523	NA	5554.18500000003	NA	NA
+M595T2755	NA	NA	NA	1687.07000000006
+M595T2816	NA	NA	3530.63999999992	NA
+M595T4201	NA	NA	8118.931777778	NA
+M596T3841	11742.1950000004	NA	NA	NA
+M596T2612	NA	NA	NA	4323.81869999997
+M596T4029	5818.66999999986	NA	NA	NA
+M596T2587	NA	NA	NA	5086.25000000001
+M596T2667	NA	NA	NA	1422.58499999997
+M596T2733	NA	NA	6131.67000000021	NA
+M596T3691	19928.7100000001	NA	NA	NA
+M596T2642	NA	NA	NA	2245.48800000002
+M596T3101	4984.52500000017	NA	NA	NA
+M596T2670	2203.52000000008	NA	NA	NA
+M596T3705	NA	NA	8136.43499999989	NA
+M596T3309	NA	NA	5200.49499999993	NA
+M596T2534	9774.59962500008	NA	NA	NA
+M596T3012	41813.4537333336	NA	NA	NA
+M596T3666	5483.05920000005	NA	NA	NA
+M596T4166	694.771199999966	NA	NA	NA
+M596T3575	NA	8668.5349999998	NA	NA
+M596T4094	NA	2710.29133333324	NA	NA
+M596T4110	NA	NA	NA	2361.58499999995
+M596T4148	NA	3976.41089999986	NA	NA
+M596T2994	NA	43370.8450000006	NA	NA
+M596T4221	NA	1137.63383333335	NA	NA
+M596T4063	NA	4261.49500000015	NA	NA
+M596T3799	170253.18495652	NA	NA	NA
+M596T3182_1	6427.45500000007	NA	NA	NA
+M596T4141	NA	NA	NA	10722.852923077
+M596T3008	NA	20072.6899999995	NA	NA
+M596T3818	NA	3148506.80670835	NA	NA
+M596T3242	6313.21000000022	NA	NA	NA
+M596T2666	NA	NA	NA	1860.78499999996
+M596T3814	NA	NA	NA	368413.756941174
+M596T3479	NA	4932.87999999988	NA	NA
+M596T3606	NA	NA	19895.845	NA
+M596T3692	19567.1950000007	NA	NA	NA
+M596T3786	35248.4949999998	NA	NA	NA
+M596T3066	4968.87500000017	NA	NA	NA
+M596T2675	2591.63999999996	NA	NA	NA
+M596T3182_2	NA	NA	NA	1197.07200000001
+M597T3968	5639.95966666667	NA	NA	NA
+M597T2545	NA	2941.96500000005	NA	NA
+M597T2534	NA	3727.82999999995	NA	NA
+M597T2551	NA	NA	NA	4759.16500000003
+M597T2720	NA	NA	4531.87800000008	NA
+M597T2589	3938.68550000005	NA	NA	NA
+M597T2566	NA	2184.73999999997	NA	NA
+M597T3071	NA	NA	7801.52500000005	NA
+M597T3292	NA	6108.19500000008	NA	NA
+M597T3478	NA	7109.79500000002	NA	NA
+M597T3874	NA	NA	1399.11000000005	NA
+M597T3664	3813.49883333338	NA	NA	NA
+M597T3789	NA	NA	9477.64000000033	NA
+M597T4082	NA	NA	27582.3906250001	NA
+M597T2922	NA	NA	NA	3881.19999999991
+M597T2539	NA	NA	NA	4424.01941666667
+M597T2791	NA	NA	23087.5229375002	NA
+M597T3021	NA	8213.12000000029	NA	NA
+M597T3813	NA	1186500.84141178	NA	NA
+M597T4130	15187.814210526	NA	NA	NA
+M598T2652	NA	NA	NA	5450.66280000004
+M598T2896	NA	NA	NA	2579.12000000009
+M598T3985	4690.30499999994	NA	NA	NA
+M598T3927	NA	NA	NA	5100.33500000001
+M598T3852	NA	NA	6475.97000000023	NA
+M598T4234	780.835199999962	NA	NA	NA
+M598T3911	2421.055	NA	NA	NA
+M598T2838	4328.7899999999	NA	NA	NA
+M598T3866	NA	NA	923.232000000008	NA
+M598T2735	NA	NA	3392.92	NA
+M598T2526	NA	NA	3350.66499999992	NA
+M598T3054	NA	NA	3904.17600000003	NA
+M598T2564	NA	NA	5259.96499999993	NA
+M598T3243	NA	NA	11160.015	NA
+M598T3165	NA	NA	NA	1547.78500000005
+M598T3688	NA	NA	NA	2907.39840000003
+M598T3570	4893.75500000017	NA	NA	NA
+M598T2990	NA	7907.94500000028	NA	NA
+M598T3738	6735.75999999984	NA	NA	NA
+M598T3730	NA	29323.4050000004	NA	NA
+M598T3719	NA	NA	NA	48876.8056363635
+M598T3850	NA	19344.1924374998	NA	NA
+M598T4228_1	NA	NA	NA	852.92499999998
+M598T3702	NA	NA	NA	28572.205000001
+M598T3814	NA	201593.909999999	NA	NA
+M598T3223	NA	16185.5021250003	NA	NA
+M598T2827	5337.7886250001	NA	NA	NA
+M598T3400	NA	NA	4532.24000000016	NA
+M598T3487	NA	NA	9308.62000000032	NA
+M598T3708	NA	NA	NA	65022.6200000009
+M598T4228_2	1558.64039999994	NA	NA	NA
+M598T3115	3137.82499999993	NA	NA	NA
+M598T3371	NA	NA	NA	7501.04499999995
+M598T3825	NA	126881.278714286	NA	NA
+M598T2659	2139.08160000002	NA	NA	NA
+M598T2680	NA	2826.02880000002	NA	NA
+M598T3181	NA	2838.6076666667	NA	NA
+M598T2534	NA	1600.99499999996	NA	NA
+M598T2764	NA	5078.42499999999	NA	NA
+M598T2952	5756.0700000002	NA	NA	NA
+M598T4015	4444.59999999997	NA	NA	NA
+M599T4234	NA	NA	NA	881.094999999979
+M599T3187	NA	NA	NA	2164.39499999999
+M599T2935	NA	2557.20999999994	NA	NA
+M599T2855	NA	NA	NA	3757.56499999997
+M599T2622	NA	2237.94999999995	NA	NA
+M599T3096	NA	NA	NA	5745.1150000002
+M599T2619	24597.6221333335	NA	NA	NA
+M599T4179	NA	NA	769.979999999982	NA
+M599T3744_1	NA	8220.94499999976	NA	NA
+M599T2885	NA	NA	NA	3269.28500000002
+M599T4196	1370.93999999996	NA	NA	NA
+M599T4163	NA	8068.71033333314	NA	5823.36499999964
+M599T3697	NA	NA	55051.9369090907	NA
+M599T3980	NA	15327.6100000005	NA	NA
+M599T3839	NA	NA	5238.05500000018	NA
+M599T4129	NA	NA	13849.6178571426	NA
+M599T3478	NA	NA	NA	6298.5500000001
+M599T3719	22852.13	NA	NA	NA
+M599T4048	798856.451441174	NA	897286.005000001	NA
+M599T3929	NA	NA	NA	2271127.28014893
+M599T3744_2	2472129.73859259	NA	NA	NA
+M599T3731	NA	NA	1909653.70493332	NA
+M599T3431	35592.8437333336	NA	NA	NA
+M599T4130	NA	NA	NA	707685.939314288
+M599T2847	NA	5415.77280000005	NA	NA
+M599T3810	79625.6350000028	NA	NA	NA
+M599T2974	NA	NA	NA	12502.4521250001
+M599T4127	NA	354770.43852632	NA	NA
+M599T3724	NA	NA	797434.72246154	NA
+M600T3407	3353.79499999992	NA	NA	NA
+M600T3005	NA	5849.96999999986	NA	NA
+M600T2730	NA	NA	NA	1760.62499999996
+M600T3609	NA	NA	NA	5001.73999999997
+M600T2523	NA	NA	3209.81499999996	NA
+M600T2562	NA	2928.1150000001	NA	NA
+M600T2606	6022.12000000021	NA	NA	2331.63714285708
+M600T2782	NA	NA	NA	2608.74386666668
+M600T3449	4671.52499999989	8782.77999999999	NA	NA
+M600T2542	NA	3639.80233333338	NA	NA
+M600T3348	2327.15500000008	NA	NA	NA
+M600T3207	7784.31000000027	NA	NA	NA
+M600T3079	NA	NA	NA	3430.04160000003
+M600T2846	NA	NA	NA	1987.33833333336
+M600T2966	9211.58999999991	NA	NA	NA
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.variableMetadata.tsv	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,8373 @@
+name	namecustom	mz	mzmin	mzmax	rt	rtmin	rtmax	npeaks	KO	WT	peakidx	ms_level
+M200T2877	M200.1T2877	200.100006103516	200.100006103516	200.100006103516	2876.967	2876.967	2876.967	1	1	0	2697	1
+M200T3188	M200.2T3188.4	200.199996948242	200.199996948242	200.199996948242	3188.392	3188.392	3188.392	1	1	0	3054	1
+M200T3483	M200.2T3482.6	200.199996948242	200.199996948242	200.199996948242	3482.604	3482.604	3482.604	1	1	0	1089	1
+M200T3874	M200.2T3873.8	200.199996948242	200.199996948242	200.199996948242	3873.842	3873.842	3873.842	1	1	0	1677	1
+M200T3672	M200.2T3672	200.199996948242	200.199996948242	200.199996948242	3671.963	3671.963	3671.963	1	0	1	6014	1
+M200T3523	M200.2T3523.3	200.199996948242	200.199996948242	200.199996948242	3523.293	3523.293	3523.293	1	0	1	5859	1
+M200T3980	M200.3T3980.3	200.300003051758	200.300003051758	200.300003051758	3980.259	3980.259	3980.259	1	0	1	8804	1
+M200T3811	M200.3T3811.2	200.300003051758	200.300003051758	200.300003051758	3811.244	3811.244	3811.244	1	0	1	6249	1
+M201T3548	M200.8T3548.3	200.800003051758	200.800003051758	200.800003051758	3548.332	3548.332	3548.332	1	1	0	3594	1
+M201T3778	M200.8T3778.4	200.800003051758	200.800003051758	200.800003051758	3778.38	3778.38	3778.38	1	0	1	6185	1
+M201T4055	M200.8T4055.4	200.800003051758	200.800003051758	200.800003051758	4055.377	4055.377	4055.377	1	0	1	6585	1
+M201T3270	M200.9T3269.8	200.900009155273	200.900009155273	200.900009155273	3269.77	3269.77	3269.77	1	0	1	5484	1
+M201T2559	M200.9T2559.3	200.900009155273	200.900009155273	200.900009155273	2559.281	2559.281	2559.281	1	1	0	2311	1
+M201T3630	M200.9T3629.7	200.900009155273	200.900009155273	200.900009155273	3629.709	3629.709	3629.709	1	0	1	8310	1
+M201T3141	M201.1T3141.4	201.100006103516	201.100006103516	201.100006103516	3141.444	3141.444	3141.444	1	1	0	3007	1
+M201T3991	M201.2T3991.2	201.199996948242	201.199996948242	201.199996948242	3991.214	3991.214	3991.214	1	0	1	6528	1
+M201T3683	M201.2T3682.9	201.199996948242	201.199996948242	201.199996948242	3682.918	3682.918	3682.918	1	0	1	6034	1
+M201T3802	M201.2T3801.9	201.199996948242	201.199996948242	201.199996948242	3801.854	3801.854	3801.854	1	0	1	8577	1
+M201T3506	M201.2T3506.1	201.199996948242	201.199996948242	201.199996948242	3506.078	3506.078	3506.078	1	1	0	1133	1
+M201T4059	M201.2T4058.5	201.199996948242	201.199996948242	201.199996948242	4058.507	4058.507	4058.507	1	0	1	6593	1
+M201T3885	M201.3T3884.8	201.300003051758	201.300003051758	201.300003051758	3884.797	3884.797	3884.797	1	1	0	4093	1
+M201T4040	M201.3T4039.7	201.300003051758	201.300003051758	201.300003051758	4039.727	4039.727	4039.727	1	0	1	8870	1
+M201T3930	M201.3T3930.2	201.300003051758	201.300003051758	201.300003051758	3930.18	3930.18	3930.18	1	0	1	6439	1
+M201T4157	M201.3T4157.1	201.300003051758	201.300003051758	201.300003051758	4157.099	4157.099	4157.099	1	1	0	4557	1
+M202T4013	M201.7T4013.1	201.699996948242	201.699996948242	201.699996948242	4013.123	4013.123	4013.123	1	0	1	6548	1
+M202T3852	M201.7T3851.9	201.699996948242	201.699996948242	201.699996948242	3851.933	3851.933	3851.933	1	1	0	1623	1
+M202T3298	M201.8T3297.9	201.800003051758	201.800003051758	201.800003051758	3297.939	3297.939	3297.939	1	1	0	832	1
+M202T3285	M201.8T3285.4	201.800003051758	201.800003051758	201.800003051758	3285.419	3285.419	3285.419	1	1	0	3177	1
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+M370T2595	M370.1T2595.3	370.100006103516	370.100006103516	370.100006103516	2595.275	2595.275	2595.275	1	0	1	7045	1
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+M370T4212	M370.2T4211.9	370.200012207031	370.200012207031	370.200012207031	4211.872	4211.872	4211.872	1	0	1	6871	1
+M370T4454	M370.2T4454.4	370.200012207031	370.200012207031	370.200012207031	4454.44	4454.44	4454.44	1	0	1	6934	1
+M370T3403	M370.3T3402.8	370.300018310547	370.300018310547	370.300018310547	3402.791	3402.791	3402.791	1	1	0	3323	1
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+M370T4370	M370.3T4369.9	370.300018310547	370.300018310547	370.300018310547	4369.932	4369.932	4369.932	1	0	1	9229	1
+M370T3511	M370.3T3510.8	370.300018310547	370.300018310547	370.300018310547	3510.773	3510.773	3510.773	1	1	0	1155	1
+M370T4246	M370.4T4246.3	370.399993896484	370.399993896484	370.399993896484	4246.301	4246.301	4246.301	1	0	1	6889	1
+M370T4187	M370.5T4186.8	370.5	370.5	370.5	4186.833	4186.833	4186.833	1	0	1	9147	1
+M371T4188	M370.8T4188.4	370.800018310547	370.800018310547	370.800018310547	4188.398	4188.398	4188.398	1	1	0	2182	1
+M371T4137	M370.9T4136.8	370.899993896484	370.899993896484	370.899993896484	4136.754	4136.754	4136.754	1	1	0	2101	1
+M371T3204	M371T3204	371	371	371	3204.042	3204.042	3204.042	1	0	1	5404	1
+M371T3929	M371T3928.6	371	371	371	3928.615	3928.615	3928.615	1	0	1	8734	1
+M371T3163	M371T3163.4	371	371	371	3163.353	3163.353	3163.353	1	0	1	5350	1
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+M371T3129	M371T3128.9	371	371	371	3128.924	3128.924	3128.924	1	0	1	5304	1
+M371T3639	M371.2T3639.1	371.200012207031	371.200012207031	371.200012207031	3639.099	3634.404	3643.794	4	2	2	1330,3696,5989,8335	1
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+M372T4171	M371.9T4171.2	371.899993896484	371.899993896484	371.899993896484	4171.183	4171.183	4171.183	1	1	0	2162	1
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+M372T3864	M372T3864.5	372	372	372	3864.453	3864.453	3864.453	1	1	0	1660	1
+M372T4115	M372T4114.8	372	372	372	4114.845	4114.845	4114.845	1	0	1	6704	1
+M372T3797	M372T3797.2	372	372	372	3797.159	3797.159	3797.159	1	0	1	6226	1
+M372T3171	M372T3171.2	372	372	372	3171.178	3171.178	3171.178	1	1	0	3031	1
+M372T3733	M372.1T3733	372.100006103516	372.100006103516	372.100006103516	3732.996	3732.996	3732.996	1	0	1	6132	1
+M372T3434	M372.1T3434.1	372.100006103516	372.100006103516	372.100006103516	3434.09	3434.09	3434.09	1	0	1	8058	1
+M372T3331	M372.2T3330.8	372.200012207031	372.200012207031	372.200012207031	3330.803	3330.803	3330.803	2	0	1	7927,8045	1
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+M372T3592	M372.2T3592.2	372.200012207031	372.200012207031	372.200012207031	3592.1505	3587.456	3596.845	2	1	1	1268,5922	1
+M372T4182	M372.2T4182.1	372.200012207031	372.200012207031	372.200012207031	4182.138	4182.138	4182.138	1	0	1	6834	1
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+M373T3752	M373T3751.8	373	373	373	3751.776	3751.776	3751.776	1	0	1	6148	1
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+M374T2924	M374T2923.9	374	374	374	2923.916	2923.916	2923.916	1	1	0	417	1
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+M375T3185	M374.9T3185.3	374.899993896484	374.899993896484	374.899993896484	3185.262	3185.262	3185.262	1	0	1	7729	1
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+M375T4113	M374.9T4113.3	374.899993896484	374.899993896484	374.899993896484	4113.28	4113.28	4113.28	1	1	0	2037	1
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+M375T3530	M375T3529.6	375	375	375	3529.552	3529.552	3529.552	1	1	0	1193	1
+M375T3556	M375T3556.2	375	375	375	3556.157	3556.157	3556.157	1	1	0	1215	1
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+M597T3874	M597.1T3873.8	597.100036621094	597.100036621094	597.100036621094	3873.842	3873.842	3873.842	1	0	1	6363	1
+M597T3664	M597.1T3664.1	597.100036621094	597.100036621094	597.100036621094	3664.138	3664.138	3664.138	1	1	0	1341	1
+M597T3789	M597.2T3789.3	597.200012207031	597.200012207031	597.200012207031	3789.335	3789.335	3789.335	1	0	1	6217	1
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+M599T3744_1	M599.1T3744_1	599.100036621094	599.100036621094	599.100036621094	3743.951	3743.951	3743.951	1	1	0	3887	1
+M599T2885	M599.1T2884.8	599.100036621094	599.100036621094	599.100036621094	2884.791	2884.791	2884.791	1	0	1	7424	1
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+M599T3744_2	M599.3T3744_2	599.299987792969	599.299987792969	599.299987792969	3743.951	3743.951	3743.951	1	1	0	1481	1
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+M599T3431	M599.3T3431	599.299987792969	599.299987792969	599.299987792969	3430.96	3430.96	3430.96	1	1	0	1028	1
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+M600T3407	M599.5T3407.5	599.5	599.5	599.5	3407.486	3407.486	3407.486	1	1	0	999	1
+M600T3005	M599.5T3005.3	599.5	599.5	599.5	3005.293	3005.293	3005.293	1	1	0	2885	1
+M600T2730	M599.5T2729.9	599.5	599.5	599.5	2729.861	2729.861	2729.861	1	0	1	7235	1
+M600T3609	M599.5T3609.4	599.5	599.5	599.5	3609.365	3609.365	3609.365	1	0	1	8294	1
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+M600T2562	M599.8T2562.4	599.799987792969	599.799987792969	599.799987792969	2562.411	2562.411	2562.411	1	1	0	2316	1
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+M600T3449	M600T3449	600	600	600	3448.9575	3445.045	3452.87	2	2	0	1049,3394	1
+M600T2542	M600T2542.1	600	600	600	2542.067	2542.067	2542.067	1	1	0	2295	1
+M600T3348	M600T3348	600	600	600	3348.018	3348.018	3348.018	1	1	0	903	1
+M600T3207	M600T3207.2	600	600	600	3207.172	3207.172	3207.172	1	1	0	705	1
+M600T3079	M600T3078.8	600	600	600	3078.845	3078.845	3078.845	1	0	1	7609	1
+M600T2846	M600T2845.7	600	600	600	2845.667	2845.667	2845.667	1	0	1	7388	1
+M600T2966	M600T2966.2	600	600	600	2966.169	2966.169	2966.169	1	1	0	455	1
Binary file test-data/faahKO_reduce.zip has changed
Binary file test-data/ko15-raw.RData has changed
Binary file test-data/ko15.CDF has changed
Binary file test-data/ko16-raw.RData has changed
Binary file test-data/ko16.CDF has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/roiList.txt	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,2 @@
+scmin	scmax	mzmin	mzmax	length	intensity
+200	300	300	350	100	5000
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tab	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,6 @@
+wt16	WT
+ko16	KO
+wt15	WT
+ko15	KO
+ko10	KO
+foobar01	FOOBAR
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tsv	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,5 @@
+sample_name	class
+ko15	KO
+ko16	KO
+wt15	WT
+wt16	WT
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata_missing.tab	Mon Sep 11 09:14:35 2023 +0000
@@ -0,0 +1,5 @@
+wt16	WT
+wt15	WT
+ko15	KO
+ko10	KO
+foobar01	FOOBAR
Binary file test-data/wt15-raw.RData has changed
Binary file test-data/wt15.CDF has changed
Binary file test-data/wt16-raw.RData has changed
Binary file test-data/wt16.CDF has changed
--- a/xcms_export_samplemetadata.r	Wed Apr 07 09:53:54 2021 +0000
+++ b/xcms_export_samplemetadata.r	Mon Sep 11 09:14:35 2023 +0000
@@ -2,26 +2,28 @@
 
 #Import the different functions
 source_local <- function(fname) {
-  argv <- commandArgs(trailingOnly = FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep = "/"))
+  argv <- commandArgs(trailingOnly = FALSE)
+  base_dir <- dirname(substring(argv[grep("--file=", argv)], 8))
+  source(paste(base_dir, fname, sep = "/"))
 }
 source_local("lib.r")
 
 pkgs <- c("xcms", "batch")
 loadAndDisplayPackages(pkgs)
-cat("\n\n");
+cat("\n\n")
 
 args <- parseCommandArgs(evaluate = FALSE) #interpretation of arguments given in command line as an R list of objects
 
 
 sampleMetadata <- NULL
 for (image in args$images) {
-    load(image)
-    if (exists("raw_data")) xdata <- raw_data
-    if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*")
-    if (is.null(sampleMetadata))
-        sampleMetadata <- xdata@phenoData@data
-    else
-        sampleMetadata <- rbind(sampleMetadata, xdata@phenoData@data)
+  load(image)
+  if (exists("raw_data")) xdata <- raw_data
+  if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*")
+  if (is.null(sampleMetadata))
+    sampleMetadata <- xdata@phenoData@data
+  else
+    sampleMetadata <- rbind(sampleMetadata, xdata@phenoData@data)
 }
 colnames(sampleMetadata) <- c("sample_name", "class")
 sampleMetadata$sample_name <- make.names(sampleMetadata$sample_name)
--- a/xcms_export_samplemetadata.xml	Wed Apr 07 09:53:54 2021 +0000
+++ b/xcms_export_samplemetadata.xml	Mon Sep 11 09:14:35 2023 +0000
@@ -1,4 +1,4 @@
-<tool id="xcms_export_samplemetadata" name="xcms get a sampleMetadata file" version="@TOOL_VERSION@+galaxy0">
+<tool id="xcms_export_samplemetadata" name="xcms get a sampleMetadata file" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="@PROFILE@">
     <description>which need to be filled with extra information</description>
 
     <macros>
@@ -112,6 +112,8 @@
 Blanc09                     blank
 =========================== ============
 
+@HELP_XCMS_MANUAL@
+
 ---------------------------------------------------
 
 Changelog/News