# HG changeset patch
# User metaboflow_cam
# Date 1571732730 14400
# Node ID 63b35931859a2da157a2d7148807328f5d6116ca
# Parent  678d1e95d4481b476349af887f924f8180e0f6af
Uploaded

diff -r 678d1e95d448 -r 63b35931859a isolab-master.zip
Binary file isolab-master.zip has changed
diff -r 678d1e95d448 -r 63b35931859a isolab/README.md
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/README.md	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,63 @@
+# isolab for Galaxy #
+
+This is Galaxy tool for R package
+[IsotopicLabelling](https://github.com/RuggeroFerrazza/IsotopicLabelling)
+which analyses mass spectrometric isotopic patterns obtained following
+isotopic labelling experiments. For more details, see the
+[IsotopicLabelling: an R package for the analysis of MS isotopic patterns of
+labelled
+analytes](https://academic.oup.com/bioinformatics/article/33/2/300/2525697).
+
+## Installation ##
+
+- Install [Galaxy](https://github.com/galaxyproject/galaxy) under Linux.
+
+- Install [conda](https://docs.conda.io/en/latest/miniconda.html) under
+  Linux. `conda` is used to install `requirements` of this tool. 
+
+- Use `git` to clone this tool
+
+  ```bash
+  git clone https://github.com/wanchanglin/isolab.git
+  ```
+
+- Add this tool's location into Galaxy' tool config file:
+  `~/Galaxy/config/tool_conf.xml`. For example, one simplified
+  `tool_conf.xml` looks like:
+
+  ```xml
+  <?xml version='1.0' encoding='utf-8'?>
+  <toolbox monitor="true">
+    
+    <section id="getext" name="Get Data">
+      <tool file="data_source/upload.xml" />
+    </section>
+    
+    <section id="MyTools" name="My Tools">
+      <tool file="/path/to/isolab/isolab.xml" />
+    </section>
+
+  </toolbox>
+  ```
+
+- The Galaxy tool uses [R](https://cran.r-project.org/) packages `optparse`,
+  `WriteXLS` and `gsubfn`.  All of these packages will be installed by
+  `conda` in its virtual environment. Two R packages `IsotopicLabelling` and
+  `ecipes` are already included.
+
+- Some test data are located in `test-data`.
+
+## Notes ##
+
+- `planemo test` compares the history results in `test-data/res` produced by
+  shell scripts in `test`. (27-03-2019, Wed) 
+- White spaces in `groups` input: Group factor delimiter is comma. No any
+  extra white spaces are allowed otherwise an error will be encountered.
+  Note that `isolab.sh` has no problem with white spaces. Probably it is
+  'Cheetah' or Galaxy's text input problem. (31-05-2018, Thu) 
+
+## Authors, contributors & contacts ##
+
+- Wanchang Lin (wl361@cam.ac.uk), University of Cambridge 
+- Julian L Griffin (jlg40@cam.ac.uk), University of Cambridge 
+
diff -r 678d1e95d448 -r 63b35931859a isolab/isolab.R
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/isolab.R	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,329 @@
+#' wl-20-02-2018, Tue: commence
+#' wl-24-02-2018, Sat: not install. Directly use package source code
+#' wl-03-04-2018, Tue: abandon `xcms` and use directly `tsv` data formats
+#' wl-10-04-2018, Tue: substantial changes
+#' wl-11-04-2018, Wed: command line and change plot function
+#' wl-12-04-2018, Thu: deal with empty bottom in target produced by Galaxy
+#' wl-22-05-2018, Tue: test new group
+#' wl-05-02-2019, Tue: load group info from file
+#' wl-23-03-2019, Sat: tidy up and use Vim's folding as outline view
+#' wl-24-03-2019, Sun: apply planemo test and xlsx file, prodecuded by
+#'   'WriteXLS' in local is fine. So drop R package 'writexl' which cannot
+#'    output row names of data frame.
+#' wl-26-03-2019, Tue: drop R package 'ecipex' and use its scripts directly
+#'  since no 'r-ecipex' in any conda repositories. Also extract function
+#'  'makeup.R', which is called in 'ecipex' from R package 'CHNOSZ'.
+
+## ==== General settings ====
+
+rm(list=ls(all=T))
+
+#' flag for command-line use or not. If false, only for debug interactively.
+com_f <- T
+
+#' galaxy will stop even if R has warning message
+options(warn=-1) #' disable R warning. Turn back: options(warn=0)
+
+#' Setup R error handling to go to stderr
+options( show.error.messages=F, error = function (){
+  cat( geterrmessage(), file=stderr() )
+  q( "no", 1, F )
+})
+
+#' we need that to not crash galaxy with an UTF8 error on German LC settings.
+loc <- Sys.setlocale("LC_MESSAGES", "en_US.UTF-8")
+
+suppressPackageStartupMessages({
+  library(optparse)
+  library(WriteXLS)
+  #' library(ecipex)     #' use its R scripts directly
+  library(gsubfn)        #' Only for function strapply
+})
+
+## ==== Command line or interactive setting ====
+
+if(com_f){
+
+  #' Setup home directory
+  #' wl-24-11-2017, Fri: A dummy function for the base directory. The reason
+  #' to write such a function is to keep the returned values by
+  #' 'commandArgs' with 'trailingOnly = FALSE' in a local environment
+  #' otherwise 'parse_args' will use the results of
+  #' 'commandArgs(trailingOnly = FALSE)' even with 'args =
+  #' commandArgs(trailingOnly = TRUE)' in its argument area.
+  func <- function(){
+    argv <- commandArgs(trailingOnly = FALSE)
+    path <- sub("--file=","",argv[grep("--file=",argv)])
+  }
+  #' prog_name <- basename(func())
+  tool_dir <- paste0(dirname(func()),"/")
+
+  option_list <-
+    list(
+        make_option(c("-v", "--verbose"), action="store_true", default=TRUE,
+                    help="Print extra output [default]"),
+        make_option(c("-q", "--quietly"), action="store_false",
+                    dest="verbose", help="Print little output"),
+
+        #' input files
+        make_option("--peak_file", type="character",
+                    help="Peak table with m/z, retention time and intensity"),
+        make_option("--targ_file", type="character",
+                    help="Parameter data metrix in which each row is one
+                          instance of setting for analysis"),
+
+        #' group abundance estimate
+        make_option("--grp", type="logical", default=TRUE,
+                    help="Apply group estimates of abundance"),
+        make_option("--grp_file_sel", type="character", default="yes",
+                    help="Load info for group abundance estimates from file or not"),
+        make_option("--grp_file", type="character",
+                    help="Info file for group abundance estimates"),
+        make_option("--groups", type="character", default="",
+                    help="Sample group information. Delimited by commas."),
+
+        #' plot output
+        make_option("--pattern_plot", type="logical", default=TRUE,
+                    help="Plot patterns"),
+        make_option("--residual_plot", type="logical", default=TRUE,
+                    help="Plot residuals"),
+        make_option("--result_plot", type="logical", default=TRUE,
+                    help="Plot results"),
+
+        #' pdf files
+        make_option("--pattern_file",type="character", default="pattern.pdf",
+                    help="Save pattern plot"),
+        make_option("--residual_file",type="character", default="residual.pdf",
+                    help="Save residual plot"),
+        make_option("--result_file",type="character", default="result.pdf",
+                    help="Save result plot"),
+
+        #' Excel files
+        make_option("--summary_file",type="character",default="summary.xlsx",
+                    help="Save summary results in Excel"),
+        make_option("--summary_grp_file",type="character",
+                    default="summary_grp.xlsx",
+                    help="Save group summary results")
+    )
+
+  opt <- parse_args(object=OptionParser(option_list=option_list),
+                    args = commandArgs(trailingOnly = TRUE))
+
+} else {
+  #' tool_dir <- "C:/R_lwc/isolab/"         #' for windows
+  tool_dir <- "~/my_galaxy/isolab/"  #' for linux. must be case-sensitive
+  opt  <- list(
+      #' input files and group abundance estimate
+      peak_file    = paste0(tool_dir,"test-data/xcms.tsv"),
+      targ_file    = paste0(tool_dir,"test-data/xcms_tar.tsv"),
+      grp          = "TRUE",
+      grp_file_sel = "no",
+      #' grp_file     = paste0(tool_dir,"test-data/xcms_grp.tsv"),
+      groups       = "C12,C12,C12,C12,C13,C13,C13,C13",
+      #' peak_file = paste0(tool_dir,"test-data/ecamam12.tsv"),
+      #' targ_file = paste0(tool_dir,"test-data/ecamam12_tar.tsv"),
+      #' grp_file  = paste0(tool_dir,"test-data/ecamam12_grp.tsv"),
+      #' groups    = "12C_Lys,12C_Lys,12C_Lys,12C_Glu,12C_Glu,12C_Glu,12C_Lys,12C_Lys,12C_Lys,13C_Lys,13C_Lys,13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu,13C_Glu,13C_Glu,12C_Lys,12C_Lys,12C_Lys,13C_Lys,13C_Lys,13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu,13C_Glu,13C_Glu,12C_Lys,12C_Lys,12C_Lys,13C_Lys,13C_Lys, 13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu,13C_Glu,13C_Glu",
+
+      #' plot output
+      pattern_plot  = TRUE,
+      residual_plot = TRUE,
+      result_plot   = TRUE,
+
+      #' pdf files
+      pattern_file  = paste0(tool_dir,"test-data/res/pattern.pdf"),
+      residual_file = paste0(tool_dir,"test-data/res/residual.pdf"),
+      result_file   = paste0(tool_dir,"test-data/res/result.pdf"),
+
+      #' Excel files
+      summary_file     = paste0(tool_dir,"test-data/res/summary.xlsx"),
+      summary_grp_file = paste0(tool_dir,"test-data/res/summary_grp.xlsx")
+  )
+}
+
+#' print(opt)
+
+suppressPackageStartupMessages({
+  source(paste0(tool_dir,"pkgs/all_IsotopicLabelling.R"))
+  source(paste0(tool_dir,"pkgs/all_ecipex.R"))
+  load(paste0(tool_dir,"pkgs/nistiso.rda"))  #' needed by ecipex
+})
+
+
+## ==== 1) Data preparation ====
+
+#' Load peak table
+peak <- read.table(opt$peak_file, header = T, sep = "\t",
+                   fill = T,stringsAsFactors = F)
+#' cat("\n the row names is\n")
+
+#' Load batch parameters
+targets <- read.table(opt$targ_file, header = T, sep = "\t",
+                      fill = T,stringsAsFactors = F)
+
+#' wl-13-04-2018, Fri: targets file produced by galaxy will have empty
+#' bottom rows. Must remove any empty rows.
+tmp     <- targets[,-ncol(targets)]
+idx     <- complete.cases(tmp)
+targets <- targets[idx,]
+
+#' transpose data frame
+targets  <- as.data.frame(t(targets))
+#' targets  <- as.data.frame(t(targets),stringsAsFactors = F)
+#' targets  <- as.list(targets)
+
+## ==== 2) Batch process ====
+
+res_bat <- lapply(targets,function(x){  #'  x = targets[[1]]
+
+  info <- isotopic_information(compound  = as.character(x["compound"]),
+                               charge    = as.numeric(as.character(x["charge"])),
+                               labelling = as.character(x["labelling"]))
+
+  patterns <- isotopic_pattern(peak_table  = peak,
+                               info        = info,
+                               mass_shift  = as.numeric(as.character(x["mass_shift"])),
+                               RT          = as.numeric(as.character(x["RT"])),
+                               RT_shift    = as.numeric(as.character(x["RT_shift"])),
+                               chrom_width = as.numeric(as.character(x["chrom_width"])))
+
+  res <- find_abundance(patterns          = patterns,
+                        info              = info,
+                        initial_abundance = as.numeric(as.character(x["initial_abundance"])),
+                        charge            = as.numeric(as.character(x["charge"])))
+
+  return(res)
+})
+names(res_bat) <- as.character(unlist(targets[2,]))
+
+## ==== 3) Process the results ====
+
+#' Plots
+if (opt$pattern_plot) {
+  pdf(file = opt$pattern_file, onefile = T,width=15, height=10)
+  lapply(res_bat, function(x) plot.func(x=x, type="patterns"))
+  dev.off()
+}
+
+if (opt$residual_plot) {
+  pdf(file = opt$residual_file, onefile = T,width=15, height=10)
+  lapply(res_bat, function(x) plot.func(x=x, type="residuals"))
+  dev.off()
+}
+
+if (opt$result_plot) {
+  pdf(file = opt$result_file, onefile = T,width=15, height=10)
+  lapply(res_bat, function(x) plot.func(x=x, type="summary"))
+  dev.off()
+}
+
+#' Summary of individual sample
+summ  <- lapply(res_bat, function(x) as.data.frame(summary(x)))
+WriteXLS(summ, ExcelFileName = opt$summary_file, row.names = T, FreezeRow = 1)
+
+#' Summary of grouped samples
+if (opt$grp) {
+  #' get group info
+  if (opt$grp_file_sel == "yes") {
+    groups <- read.table(opt$grp_file, header = FALSE, sep = "\t",
+                         stringsAsFactors = F)
+    groups <- groups[,1,drop = TRUE]
+    #' wl-30-11-2018, Fri: group file must be one column without header. The 
+    #'  file extension can be tsv, csv or txt. sep="\t" takes no effect on one 
+    #'  column file.
+  } else {
+    groups <- opt$groups
+    groups <- unlist(strsplit(groups,","))
+    groups <- gsub("^[ \t]+|[ \t]+$", "", groups)  #' trim white spaces
+  }
+  groups <- as.factor(tolower(groups))
+
+  summ_grp <- lapply(res_bat, function(x) group_labelling(x, groups = groups))
+  WriteXLS(summ_grp, ExcelFileName = opt$summary_grp_file, row.names = T, FreezeRow = 1)
+}
+
+## ==== DEBUG: Step-by-step codes ====
+
+#' wl-13-04-2018, Fri: test our own data set
+
+if (F) {
+  info <- isotopic_information(compound="X51H98O6", labelling="C")
+  #' names(info)
+  #' info$isotopes
+
+  patterns <- isotopic_pattern(peak, info, mass_shift=0.05,
+                               RT=385, RT_shift=10, chrom_width=9)
+  #' View(patterns)
+
+  fitted <- find_abundance(patterns=patterns, info=info,
+                           initial_abundance=NA, charge=1)
+  #' names(fitted)
+  #' summary(fitted)
+  #' save_labelling(fitted)
+
+  #' Or use wrapper function
+  fitted <- main_labelling(peak, compound="X51H98O6",
+                           charge=1, labelling="C", mass_shift=0.05,
+                           RT=380, RT_shift=10, chrom_width=7,
+                           initial_abundance=NA)
+
+  plot(x=fitted, type="patterns", saveplots=F)
+  plot(x=fitted, type="residuals", saveplots=F)
+  plot(x=fitted, type="summary", saveplots=F)
+
+  #' Group the samples and obtain grouped estimates
+  #' groups <- factor(c(rep("C12",4), rep("C13",4))) 
+  groups  <- "12C_Lys,12C_Lys,12C_Lys,12C_Glu,12C_Glu,12C_Glu,12C_Lys, 
+              12C_Lys,12C_Lys,13C_Lys,13C_Lys,13C_Lys,12C_Glu,12C_Glu, 
+              12C_Glu,13C_Glu,13C_Glu,13C_Glu,12C_Lys,12C_Lys,12C_Lys, 
+              13C_Lys,13C_Lys,13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu, 
+              13C_Glu,13C_Glu,12C_Lys,12C_Lys,12C_Lys,13C_Lys,13C_Lys, 
+              13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu,13C_Glu,13C_Glu"
+  groups  <- unlist(strsplit(groups,","))
+  groups  <- gsub("^[ \t]+|[ \t]+$", "", groups)  #' trim white spaces
+  groups  <- factor(groups)
+
+  grp_est <- group_labelling(fitted,groups=groups)
+  grp_est
+}
+
+## ==== DEBUG: Original batch process ====
+
+if (F) {
+  #' Batch-process
+  #' wl-13-04-2018, Fri: Not work. Here 'targets' should not be transposed.
+  #' wl-30-05-2018, Wed: Should change the original R codes
+
+  bat_grp_est <- batch_labelling(peak_table=peak, targets=targets,
+                                 groups=groups,
+                                 plot_patterns=F, plot_residuals=F,
+                                 plot_results=F, save_results=F)
+  bat_grp_est
+
+  #' Use data set from xcms
+  load("./test-data/xcms_obj.rda") #' data("xcms_obj")
+  peak <- table_xcms(xcms_obj)
+  write.table(peak, file="./test-data/xcms_obj.tsv", sep = "\t",
+              row.names = FALSE, quote = FALSE)
+
+  #' Get the example data frame containing target abalytes
+  load("./test-data/targets.rda") #' data("targets")
+  write.table(targets,file="./test-data/targets.tsv", sep="\t",
+              row.names = FALSE, quote = FALSE)
+
+  para  <- c("compound", "charge", "labelling", "RT", "RT_shift",
+             "chrom_width", "mass_shift", "initial_abundance")
+  targets <- targets[,para]
+
+  res <- main_labelling(peak_table        = peak,
+                        compound          = as.character(x["compound"]),
+                        charge            = as.numeric(as.character(x["charge"])),
+                        labelling         = as.character(x["labelling"]),
+                        mass_shift        = as.numeric(as.character(x["mass_shift"])),
+                        RT                = as.numeric(as.character(x["RT"])),
+                        RT_shift          = as.numeric(as.character(x["RT_shift"])),
+                        chrom_width       = as.numeric(as.character(x["chrom_width"])),
+                        initial_abundance = as.numeric(as.character(x["initial_abundance"])))
+
+  summ     <- lapply(res_bat,"[[","summary")
+}
diff -r 678d1e95d448 -r 63b35931859a isolab/isolab.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/isolab.xml	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,587 @@
+<!--
+  wl-11-04-2018, wed: commence
+  wl-12-04-2018, Thu: first working draft
+  wl-13-04-2018, Fri: enter target information manually. The main 
+     reference is galaxy tool 'masigpro'.
+  wl-05-02-2019, Tue: add load group file and help   
+  wl-24-03-2019, Sun: R package 'ecipex' is not in bioconda and conda-forge
+  wl-02-04-2019, Tue: add more tests and use 'sed' to remove the first and 
+   bottom lines of '$target_matrix'. Note that sed's '$' need to escape.
+-->
+
+<tool id="isolab" name="IsotopicLabelling" version="0.1.0">
+  <description>
+    Mass Spectrometric Isotopic Labelling
+  </description>
+  <macros>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="requirements" />
+  <expand macro="stdio" />
+  
+  <!-- =============================================================== -->
+  <command>
+    <![CDATA[
+      #if str($target.target_selector) == "no":
+          sed -i '1d;\$d' '$target_matrix' &&
+          #if $target.target_output:
+              ln -f $target_matrix $target_out &&
+          #end if
+          #set $targ_file = $target_matrix
+      #else:
+          #set $targ_file = $target.targ_file
+      #end if
+
+      Rscript ${__tool_directory__}/isolab.R
+        ## input files
+        --peak_file $peak_file 
+        --targ_file $targ_file 
+        
+        ## Average estimate for groups
+        --grp $grp.grp_selector
+        #if $grp.grp_selector =="TRUE":
+          ## input group information directly or load a file?
+          --grp_file_sel '$grp.grp_1.grp_file_sel' 
+          #if $grp.grp_1.grp_file_sel=='yes':
+          --grp_file '$grp.grp_1.grp_file'
+          #else
+          --groups '$grp.grp_1.groups'
+          #end if
+        #end if
+
+        ## Plot results
+        --pattern_plot $pattern_plot
+        --residual_plot $residual_plot
+        --result_plot $result_plot 
+
+        ## output pdf files
+        #if $pattern_plot:
+          --pattern_file $pattern_file
+        #end if
+        #if $residual_plot:
+          --residual_file $residual_file
+        #end if
+        #if $result_plot:
+          --result_file $result_file
+        #end if
+
+        ## Output Excel files
+        --summary_file $summary_file 
+        #if $grp.grp_selector =="TRUE":
+           --summary_grp_file $summary_grp_file
+        #end if
+
+    ]]>
+  </command>
+
+  <!-- =============================================================== -->
+  <!-- wl-13-04-2018, Fri: Beware that produced text file has two empty
+       rows, the first row and bottom row. R can remove the first row 
+       automatically, but you must remove the bottom row by yourself.  -->
+  <configfiles>
+    <configfile name="target_matrix">
+        #if str($target.target_selector) == "no":
+          #set $header = 'name_compound' + '\t' + 'compound' + '\t' + 'charge' + '\t'  + 'labelling' + '\t' + 'RT' + '\t' + 'RT_shift' + '\t' + 'chrom_width' + '\t' + 'mass_shift' + '\t' + 'initial_abundance'
+          $header
+          #for $t in $target.rep_target:
+            #set $line = str($t.name_compound) + '\t' + str($t.compound) + '\t' + str($t.charge) + '\t' + str($t.labelling) + '\t' + str($t.RT) + '\t' + str($t.RT_shift) + '\t' + str($t.chrom_width) + '\t' + str($t.mass_shift) + '\t' + str($t.initial_abundance)
+            $line
+          #end for
+        #end if
+    </configfile>
+  </configfiles>
+
+  <!-- =============================================================== -->
+  <inputs>
+    <param name="peak_file" type="data"  format="tabular" label="Data matrix" 
+           help="Data matrix containing the integrated signals for the
+                 samples. The first two columns represent the mass and the
+                 retention time of the peaks; the other columns represent
+                 peak intensities for each sample." />
+
+    <conditional name="target">
+      <param name="target_selector" type="select"
+             label="Input targets from file?" 
+             help="Choose if you want to provide targets file, or if you
+                   want to enter targets manually.">
+        <option value="yes">Use targets file</option>
+        <option value="no">Enter targets manually</option>
+      </param>
+
+      <when value="yes">
+        <param name="targ_file" type="data"  format="tabular" 
+               label="Targets matrix" 
+               help="A data matrix containing information on the target analytes.
+                     Columns 1 to 8 are: 'name_compound' (the name of the target
+                     analytes), 'compound', 'charge', 'labelling', 'RT',
+                     'RT_shift', 'chrom_width', 'mass_shift'.  Columns from 9
+                     onwards contain the initial estimates for the label
+                     abundances (one estimate for each sample). If not known,
+                     a single column of NA values can be entered" />
+      </when>
+
+     <when value="no">
+       <param name="target_output" type="boolean" truevalue="1" falsevalue="0"
+              checked="true" label="Output generated targets input files?"
+              help="Choose if you want to output the generated targets." />
+
+        <repeat name="rep_target" title="Target" min="1" default="1">
+
+          <param name="name_compound" type="text" value=""
+                 label="Specify a compound name"
+                 help="Letters, numbers and underscores will be allowed">
+            <sanitizer invalid_char="">
+              <valid initial="string.ascii_letters,string.digits">
+                <add value="_" />
+                <add value="+" />
+                <add value="[" />
+                <add value="]" />
+              </valid>
+            </sanitizer>
+          </param>
+
+          <param name="compound" type="text" value=""
+                 label="Specify a compound"
+                 help="Letters and numbers will be allowed">
+            <sanitizer>
+              <valid initial="string.ascii_letters,string.digits"></valid>
+            </sanitizer>
+          </param>
+          
+          <param name="charge" type="integer" value="1"
+                 label="Specify a charge value"
+                 help="Only numbers will be allowed">
+            <sanitizer>
+              <valid initial="string.digits"></valid>
+            </sanitizer>
+          </param>
+
+          <param name="labelling" type="text" value="C"
+                 label="Specify a labelling isotope"
+                 help="Letters will be allowed">
+            <sanitizer>
+              <valid initial="string.ascii_letters"></valid>
+            </sanitizer>
+          </param>
+          
+          <param name="RT" type="integer" value="285"
+                 label="Specify an retention time"
+                 help="Only numbers will be allowed">
+            <sanitizer>
+              <valid initial="string.digits"></valid>
+            </sanitizer>
+          </param>
+
+          <param name="RT_shift" type="integer" value="20"
+                 label="Specify an retention time shift"
+                 help="Only numbers will be allowed">
+            <sanitizer>
+              <valid initial="string.digits"></valid>
+            </sanitizer>
+          </param>
+
+          <param name="chrom_width" type="integer" value="7"
+                 label="Specify a chrom width"
+                 help="Only numbers will be allowed">
+            <sanitizer>
+              <valid initial="string.digits"></valid>
+            </sanitizer>
+          </param>
+
+          <param name="mass_shift" type="float" value="0.05"
+                 label="Specify a mass shift"
+                 help="Only numbers will be allowed">
+            <sanitizer invalid_char="">
+              <valid initial="string.digits">
+                <add value="." />
+              </valid>
+            </sanitizer>
+          </param>
+
+          <param name="initial_abundance" type="text" value="NA"
+                 label="Specify an initial abundance"
+                 help="Letters and numbers will be allowed">
+            <sanitizer>
+              <valid initial="string.ascii_letters,string.digits"></valid>
+            </sanitizer>
+          </param>
+          
+        </repeat>
+
+      </when>
+      
+    </conditional>
+
+    <!-- =============================================================== -->
+    <conditional name="grp">
+      <param name="grp_selector"
+             type="select"
+             label="Average estimate within groups" 
+             help="Calculate summary statistics for the samples belonging to 
+                   the same group.">
+                <option value="TRUE" selected="True">Average within groups</option>
+                <option value="FALSE">Do not average within groups</option>
+      </param>
+
+      <when value="TRUE">
+        <conditional name="grp_1">
+          <param name="grp_file_sel" type="select"
+                 label="Group information. Input from a file?" 
+                 help="You can load group from a file or enter below manually.">
+            <option value="yes">Use group file</option>
+            <option value="no">Enter group manually</option>
+          </param>
+
+          <when value="yes">
+            <param name="grp_file" type="data"  format="txt" 
+                   label="Group file" 
+                   help="A data matrix containing only one column" />
+                   <!-- wl-30-11-2018, Fri: cannot use format="tabular". It
+                     does not treat one column data file as tabular format.  
+                    -->   
+          </when>
+          <when value="no">
+            <param name="groups" type="text" value=""
+                   label="Specify group information"
+                   help="A vector containing the name of the group of each sample
+                         analysed. Delimited by a comma" />
+          </when>
+        </conditional>
+      </when>
+
+      <when value="FALSE">
+      </when>
+
+    </conditional>
+
+    <!-- =============================================================== -->
+    <param name="pattern_plot" type="boolean" truevalue="True" 
+           falsevalue="False" checked="true" label="Plot patterns" 
+           help="Plot the normalized experimental pattern superimposed to 
+                 its fitted theoretical pattern." />
+    <param name="residual_plot" type="boolean" truevalue="True" 
+           falsevalue="False" checked="true" label="Plot residuals" 
+           help="Plot the residuals (the differences between 
+                 experimental and best fitted theoretical patterns)" />
+    <param name="result_plot" type="boolean" truevalue="True" 
+           falsevalue="False" checked="true" label="Plot results" 
+           help="Plot summary showing the estimated percentage abundances
+                 with related standard errors." />
+
+  </inputs>
+
+  <!-- =============================================================== -->
+  <outputs>
+    <data format="tabular" name="target_out" label="Target file on ${on_string}">
+      <filter>
+        (( 
+        target['target_selector'] == 'no' and
+        target['target_output'] == True 
+        ))
+      </filter>
+    </data>
+
+    <data format="pdf" name="pattern_file"
+          label="Pattern plot on ${on_string}">
+      <filter> pattern_plot == True </filter>
+    </data>
+    <data format="pdf" name="residual_file"
+          label="Residual plot on ${on_string}">
+      <filter> residual_plot == True </filter>
+    </data>
+    <data format="pdf" name="result_file"
+          label="Result summary plot on ${on_string}">
+      <filter> result_plot == True </filter>
+    </data>
+    <data format="xlsx" name="summary_file" 
+          label="Result summary on ${on_string}"/>
+    <data format="xlsx" name="summary_grp_file" 
+          label="Group result summary on ${on_string}" >
+      <filter> grp['grp_selector'] == "TRUE" </filter>
+    </data>
+    
+  </outputs>
+
+  <!-- =============================================================== -->
+  <tests>
+    <!-- test for manually target input. compare with 'isolab_1.sh' except
+         'xcms_tar_res.tsv' which is not output from R.
+      -->  
+    <test>
+      <param name="peak_file" value="xcms.tsv" />
+      <conditional name="target">
+        <param name="target_selector" value="no" />
+        <repeat name="rep_target">
+          <param name="name_compound"     value="[PC_32_2+H]+" />
+          <param name="compound"          value="X40H77NO8P"   />
+          <param name="charge"            value="1" />
+          <param name="labelling"         value="C" />
+          <param name="RT"                value="285" />
+          <param name="RT_shift"          value="20" />
+          <param name="chrom_width"       value="7" />
+          <param name="mass_shift"        value="0.05" />
+          <param name="initial_abundance" value="NA" />
+        </repeat>
+        <repeat name="rep_target">
+          <param name="name_compound"     value="[PC_32_1+H]+" />
+          <param name="compound"          value="X40H79NO8P"   />
+          <param name="charge"            value="1" />
+          <param name="labelling"         value="C" />
+          <param name="RT"                value="360" />
+          <param name="RT_shift"          value="20" />
+          <param name="chrom_width"       value="10" />
+          <param name="mass_shift"        value="0.05" />
+          <param name="initial_abundance" value="NA" />
+        </repeat>
+        <repeat name="rep_target">
+          <param name="name_compound"     value="[PC_32_2+H]+" />
+          <param name="compound"          value="X42H81NO8P"   />
+          <param name="charge"            value="1" />
+          <param name="labelling"         value="C" />
+          <param name="RT"                value="370" />
+          <param name="RT_shift"          value="20" />
+          <param name="chrom_width"       value="13" />
+          <param name="mass_shift"        value="0.05" />
+          <param name="initial_abundance" value="NA" />
+        </repeat>
+      </conditional>
+      <param name="grp" value="TURE" /> 
+      <param name="grp_file_sel" value="yes" /> 
+      <param name="grp_file" value="xcms_grp.tsv" /> 
+      <param name="pattern_plot" value="TRUE" /> 
+      <param name="residual_plot" value="TRUE" /> 
+      <param name="result_plot" value="TRUE" /> 
+      <output name="pattern_file" file="res/xcms_pattern_1.pdf" compare="sim_size" delta="50000"/>
+      <output name="residual_file" file="res/xcms_residual_1.pdf" compare="sim_size" delta="50000"/>
+      <output name="result_file" file="res/xcms_result_1.pdf" compare="sim_size" delta="50000"/>
+      <output name="summary_file" file="res/xcms_summary_1.xlsx" compare="sim_size" delta="50000"/>
+      <output name="summary_grp_file" file="res/xcms_summary_grp_1.xlsx" compare="sim_size" delta="50000"/>
+      <!-- The following is not from R script, but from cheetah -->  
+      <output name="target_out" file="res/xcms_tar_res.tsv" />
+    </test>
+    <test>
+      <param name="peak_file" value="xcms.tsv" />
+      <param name="targ_file" value="xcms_tar.tsv" />
+      <param name="grp" value="TURE" /> 
+      <param name="grp_file_sel" value="yes" /> 
+      <param name="grp_file" value="xcms_grp.tsv" /> 
+      <param name="pattern_plot" value="TRUE" /> 
+      <param name="residual_plot" value="TRUE" /> 
+      <param name="result_plot" value="TRUE" /> 
+      <output name="pattern_file" file="res/xcms_pattern.pdf" compare="sim_size" delta="50000"/>
+      <output name="residual_file" file="res/xcms_residual.pdf" compare="sim_size" delta="50000"/>
+      <output name="result_file" file="res/xcms_result.pdf" compare="sim_size" delta="50000"/>
+      <output name="summary_file" file="res/xcms_summary.xlsx" compare="sim_size" delta="50000"/>
+      <output name="summary_grp_file" file="res/xcms_summary_grp.xlsx" compare="sim_size" delta="50000"/>
+    </test>
+
+    <!-- test the target file and group file -->
+    <test>
+      <param name="peak_file" value="xcms.tsv" />
+      <param name="targ_file" value="xcms_tar.tsv" />
+      <param name="grp" value="TURE" /> 
+      <param name="grp_file_sel" value="no" /> 
+      <param name="groups" value="C12,C12,C12,C12,C13,C13,C13,C13" /> 
+      <param name="pattern_plot" value="TRUE" /> 
+      <param name="residual_plot" value="TRUE" /> 
+      <param name="result_plot" value="TRUE" /> 
+      <output name="pattern_file" file="res/xcms_pattern.pdf" compare="sim_size" delta="50000"/>
+      <output name="residual_file" file="res/xcms_residual.pdf" compare="sim_size" delta="50000"/>
+      <output name="result_file" file="res/xcms_result.pdf" compare="sim_size" delta="50000"/>
+      <output name="summary_file" file="res/xcms_summary.xlsx" compare="sim_size" delta="50000"/>
+      <output name="summary_grp_file" file="res/xcms_summary_grp.xlsx" compare="sim_size" delta="50000"/>
+    </test>
+
+    <test>
+      <param name="peak_file" value="ecamam12.tsv" />
+      <param name="targ_file" value="ecamam12_tar.tsv" />
+      <param name="grp" value="TURE" /> 
+      <param name="grp_file_sel" value="yes" /> 
+      <param name="grp_file" value="ecamam12_grp.tsv" /> 
+      <param name="pattern_plot" value="TRUE" /> 
+      <param name="residual_plot" value="TRUE" /> 
+      <param name="result_plot" value="TRUE" /> 
+      <output name="pattern_file" file="res/ecamam12_pattern.pdf" compare="sim_size" delta="50000"/>
+      <output name="residual_file" file="res/ecamam12_residual.pdf" compare="sim_size" delta="50000"/>
+      <output name="result_file" file="res/ecamam12_result.pdf" compare="sim_size" delta="50000"/>
+      <output name="summary_file" file="res/ecamam12_summary.xlsx" compare="sim_size" delta="50000"/>
+      <output name="summary_grp_file" file="res/ecamam12_summary_grp.xlsx" compare="sim_size" delta="50000"/>
+    </test>
+    
+  </tests>
+
+  <!-- =============================================================== -->
+  <help>
+Mass Spectrometric Isotopic Labelling
+======================================
+
+Description
+-----------
+
+This Galaxy tool wraps R package *IsotopicLabelling* to analyse mass
+spectrometric isotopic patterns obtained following isotopic labelling
+experiments.
+
+A typical labelling experiment makes use of substrates enriched in one
+stable isotope, such as :sup:`2`\H or :sup:`13`\C; consequently, after the
+growth period, some metabolites are expected to have incorporated the
+labelling isotope, and therefore its relative distribution within them will
+be different from its natural occurrence. The *IsotopicLabelling* R package
+is based on the principle that, since the isotopic patterns obtained in mass
+spectrometry reflect the isotopic compositions of the elements making up the
+observed species, the amount of labelling can be assessed by their proper
+examination. 
+
+Worth of note, because there could be overlapping between the isotopic
+patterns of different species, the isotopic pattern analysis is better
+suited for LC-MS or GC-MS data rather than for direct-infusion MS, where the
+chromatographic step prior to MS detection reduces such issues. Therefore,
+the current implementation of the package only works for LC-MS or GC-MS
+data. (from  `IsotopicLabelling R Package - a Practical Guide`_)
+
+
+.. _IsotopicLabelling R Package - a Practical Guide: https://goo.gl/YihqMN
+
+Inputs
+------
+
+**\1. Data matrix**
+
+The input data matrix contains the peak information (m/z, retention time
+(RT) and intensities or areas). It is a tabular format, as shown in:
+
+=======   ========   ================   ================   ================
+mz        rt         C12_Sample_1       C12_Sample_2       C12_Sample_3
+=======   ========   ================   ================   ================
+69.0614   924.0013   284.464073046383   NA                 NA
+74.0727   923.6565   NA                 NA                 NA
+83.0756   947.1894   NA                 257.604382614333   NA
+83.0735   923.2468   NA                 279.519771843507   NA
+87.0323   41.40342   649.483932967305   741.9676456541     504.504348420549
+89.0485   33.71593   1150.01212480098   857.503254338704   1280.96569019438
+=======   ========   ================   ================   ================
+
+|
+
+**\2. Target matrix**
+  
+The target matrix in tabular format(``.tsv``) includes information on the target analytes. 
+The following table is an example:
+
+===============   ===========   ======   =========   ===   ========   ===========   ==========    =================      
+name_compound     compound      charge   labelling   RT    RT_shift   chrom_width   mass_shift    initial_abundance
+===============   ===========   ======   =========   ===   ========   ===========   ==========    =================      
+[PC_32_2+H]+      X40H77NO8P    1        C           285   20         7             0.05          NA
+[PC_32_1+H]+      X40H79NO8P    1        C           360   20         10            0.05          NA
+[PC_34_2+H]+      X42H81NO8P    1        C           370   30         13            0.05          NA
+[PC_34_1+H]+      X42H83NO8P    1        C           474   30         16            0.05          NA
+[TAG_48_3+NH4]+   X51H96NO6     1        C           900   20         9             0.05          NA
+[TAG_48_2+NH4]+   X51H98NO6     1        C           920   20         9             0.05          NA
+[TAG_50_3+NH4]+   X53H100NO6    1        C           921   20         9             0.05          NA
+[TAG_50_2+NH4]+   X53H102NO6    1        C           939   20         8             0.05          NA
+[TAG_52_2+NH4]+   X55H106NO6    1        C           957   20         8             0.05          NA
+===============   ===========   ======   =========   ===   ========   ===========   ==========    =================      
+
+|
+
+Note that the target matrix can be entered manually. For examples of positive 
+and negative mode, see https://github.com/wanchanglin/dimsp/tree/master/test-data/LipidList_generator.
+
+
+**\3. Group matrix**
+
+If the user want to estimate the average of each sample group, the group
+information can be either enter manually or loaded from an one-column file.
+For example, the samples belong to two group: ``C12`` and ``C13``: 
+
+
+   +-----+
+   | C12 |
+   +-----+
+   | C12 |
+   +-----+
+   | C12 |
+   +-----+
+   | C12 |
+   +-----+
+   | C13 |
+   +-----+
+   | C13 |
+   +-----+
+   | C13 |
+   +-----+
+   | C13 |
+   +-----+
+
+      |
+
+  Note that this table does not includes any header.
+
+Parameters
+----------
+
+Enter target
+~~~~~~~~~~~~
+
+The target matrix also can be enter manually. The user enters each item of a
+target. Repeat this procedure for multiple compounds. One option is provided
+for user to save these targets for future use. 
+
+To avoid man-made mistakes, this option should be restricted to few
+compounds. For more compounds to be analysed, the user should prepare it in
+a user-friend software such as Excel and save it as a ``.tsv`` file. And
+then load it into Galaxy. 
+
+Enter group
+~~~~~~~~~~~
+
+The group information can be input manually. Just type group item delimited
+by a comma. 
+
+Outputs
+----------
+
+Isotopic pattern analysis
+~~~~~~~~~~~~~~~~~~~~~~~~~
+
+The default output is the summary of isotopic pattern analysis for each
+compound. It can be download in ``xlsx`` format to view in Excel. 
+
+One example is:  
+
+==================  ============  ============  =============   =============
+Stats               C12_Sample_1  C12_Sample_2  C13_Sample_1    C13_Sample_2 
+==================  ============  ============  =============   =============
+Best Estimate [%]   1.0805687335  1.0703071648  98.9633146931   98.9543536508
+Standard Error [%]  0.0073567397  0.0073590531  0.007137333     0.0059831704
+==================  ============  ============  =============   =============
+
+|
+
+Group estimate
+~~~~~~~~~~~~~~
+
+If user selects to performance group estimating, the result summary can be
+downloaded as an Excel ``XLSX`` file. It looks like for one compound:
+
+=====   ==  =============   ============  ============  =============  =============
+Group   N   Mean            SE mean       t_crit        Lower 95% CI   Upper 95% CI
+=====   ==  =============   ============  ============  =============  =============
+c12     4   1.0789361556    0.003001192   3.1824463053  1.0693850233   1.0884872879
+c13     4   98.9427703799   0.0045925496  3.1824463053  98.9281548374  98.9573859225
+=====   ==  =============   ============  ============  =============  =============
+
+|
+
+Graphics output
+~~~~~~~~~~~~~~~
+
+All plots will be produced as PDF files if the user choose to do so,
+including isotopic patten analysis, its residuals and the group estimate. 
+
+  </help>
+  <citations>
+    <citation type="doi">10.1093/bioinformatics/btw588</citation>
+  </citations>
+
+</tool>
diff -r 678d1e95d448 -r 63b35931859a isolab/macros.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/macros.xml	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,30 @@
+<macros>
+  <xml name="requirements">
+    <requirements>
+      <requirement type="package" version="1.6.4">r-optparse</requirement>
+      <requirement type="package" version="5.0.0">r-writexls</requirement>
+      <requirement type="package" version="0.7">r-gsubfn</requirement>
+        <!-- wl-26-03-2019, Tue; no r-ecipex in any conda repositories -->
+      <!-- <requirement type="package">r-ecipex</requirement> -->
+    </requirements>
+  </xml>
+  <xml name="stdio">
+    <stdio>
+      <regex match="Execution halted"
+            source="both"
+            level="fatal"
+            description="Execution halted." />
+      <regex match="Error in"
+            source="both"
+            level="fatal"
+            description="An undefined error occurred, please check your input
+                          carefully and contact your administrator." />
+      <regex match="Fatal error"
+            source="both"
+            level="fatal"
+            description="An undefined error occurred, please check your input
+                          carefully and contact your administrator." />
+    </stdio>
+  </xml>
+
+</macros>
diff -r 678d1e95d448 -r 63b35931859a isolab/pkgs/all_IsotopicLabelling.R
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/pkgs/all_IsotopicLabelling.R	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,1075 @@
+#' wl-24-02-2018, Sat: from https://github.com/RuggeroFerrazza/IsotopicLabelling
+#' wl-25-02-2018, Sun: commence for debug and test. Notes: Use other R
+#'   packages: ecipex, gsubfn, xcms and stringr
+#' wl-08-05-2018, Tue: create an remote repository: 
+#'   https://github.com/wanchanglin/isolab 
+#' wl-23-03-2019, Sat: apply 'styler' to re-format
+#' wl-27-03-2019, Wed: call 'ecipex' directly
+
+
+#' ========================================================================
+#' Main function of the package
+#'
+#' It computes the estimated X abundances of each sample, returning an
+#' object of the class \code{labelling}.
+#'
+#' @param peak_table A data.frame containing the integrated signals for the
+#' samples
+#' @param compound The chemical formula of the compound of interest
+#' @param charge Natural number, denoting the charge state of the target
+#' adduct (1,2,3,...). If not provided, it is 1 by default
+#' @param labelling Character, either "H" or "C", specifying which is the
+#' labelling element
+#' @param mass_shift Maximum shift allowed in the mass range
+#' @param RT Expected retention time of the compund of interest
+#' @param RT_shift Maximum shift allowed in the retention time range
+#' @param chrom_width Chromatographic width of the peaks
+#' @param initial_abundance Initial estimate for the abundance of the
+#' heaviest X isotope (the label)
+#'
+#' @details
+#' \itemize{
+#'  \item{peak_table:}{ The first two columns of \code{peak_table} represent
+#'  the mass and the retention time of the peaks; the other columns
+#'  represent peak intensities for each sample.  The table can be obtained
+#'  using the function \code{table_xcms}}
+#'  \item{compound:}{ Character vector, where X has to represent the element
+#'  with isotopic distribution to be fitted}
+#'  \item{initial_abundance:}{ Numeric vector of the same length as the
+#'  number of samples, with the initial estimate for the abundance of the
+#'  heaviest X isotope (either ^2H or ^13C). If provided, number between 0
+#'  and 100. Otherwise, NA}
+#' }
+#'
+#' @return An object of the class \code{labelling}, which is a list
+#' containing the results from the fitting procedure:
+#'  \item{compound}{ Character vector specifying the chemical formula of the compound of interest,
+#'   with X being the element with unknown isotopic distribution (to be fitted)}
+#'  \item{Best_estimate}{ Numeric vector representing the best estimated abundance
+#'  of the heaviest X isotope (either ^2H or ^13C). Number between 0 and 100}
+#'  \item{std_error}{ Numeric vector containing the standard errors of the estimates}
+#'  \item{dev_percent}{ The percentage deviations of the fitted theoretical patterns to the provided experimental patterns}
+#'  \item{x_scale}{ Vector containing the \emph{m/z} signals of the isotopic patterns}
+#'  \item{y_exp}{ Matrix containing normalised experimental patterns,
+#'  where for each sample the most intense signal is set to 100}
+#'  \item{y_theor}{ Matrix of normalised fitted theoretical pattern (most intense signal set to 100 for each sample)}
+#'  \item{warnings}{ Character vector containing possible warnings coming from the fitting procedure}
+#'
+#'
+#' @examples
+#'
+#' data(xcms_obj)
+#' peak_table <- table_xcms(xcms_obj)
+#' fitted_abundances <- main_labelling(peak_table,
+#'                                     compound="X40H77NO8P",
+#'                                     charge=1,
+#'                                     labelling="C",
+#'                                     mass_shift=0.05,
+#'                                     RT=285,
+#'                                     RT_shift=20,
+#'                                     chrom_width=7,
+#'                                     initial_abundance=NA)
+#' summary(object=fitted_abundances)
+#' plot(x=fitted_abundances, type="patterns", saveplots=FALSE)
+#' plot(x=fitted_abundances, type="residuals", saveplots=FALSE)
+#' plot(x=fitted_abundances, type="summary", saveplots=FALSE)
+#' save_labelling(fitted_abundances)
+#' grouped_estimates <- group_labelling(fitted_abundances,
+#'                                      groups=factor(c(rep("C12",4),
+#'                                                      rep("C13",4))))
+#' # Other possible lipid compounds include:
+#' # [PC34:1 + H]+. compound="X42H83NO8P", RT=475, chrom_width=10
+#' # [TAG47:3 + NH4]+(a minor species). compound="X50H94NO6",
+#' #                                    RT=891, chrom_width=7
+#' @author Ruggero Ferrazza
+#' @keywords manip
+#' @export
+main_labelling <- function(peak_table, compound, charge=1, labelling,
+                           mass_shift, RT, RT_shift, chrom_width,
+                           initial_abundance=NA){
+
+  #' Get some useful isotopic information, to be used in the coming
+  #' functions
+  info <- isotopic_information(compound, charge, labelling)
+
+  #' Extract one pattern for each sample (each column of the peak_table data
+  #' frame)
+  experimental_patterns <- isotopic_pattern(peak_table, info, mass_shift, 
+                                            RT, RT_shift, chrom_width)
+
+  #' For each extracted pattern, find the X isotopic distribution that
+  #' better fits the experimental data
+  fitted_abundances <- find_abundance(patterns=experimental_patterns, 
+                                      info, initial_abundance, charge)
+
+  return(fitted_abundances)
+}
+
+
+#' ========================================================================
+#' Get useful isotopic information
+#'
+#' This function gathers essential isotopic information required by the
+#' other functions of the \code{\link{IsotopicLabelling}} package.
+#'
+#' @param compound Character vector specifying the chemical formula of the
+#'   compound of interest, with X being the element with unknown isotopic
+#'   distribution (to be fitted)
+#' @param charge Natural number, denoting the charge state of the target
+#' adduct (1,2,3,...). If not provided, it is 1 by default
+#' @param labelling Character, either "H" or "C", specifying the labelling
+#' element
+#'
+#' @return A list with the following elements:
+#' \item{compound}{The same as input}
+#' \item{target}{Named vector with the exact masses of all the possible
+#' isotopologues arising from the labelling isotope.  M+0 is the
+#' monoisotopic mass (sum of the masses of the atoms using the lightest
+#' isotope for each element, X included); in M+1 one light isotope is
+#' replaced by its heaviest counterpart, and so forth}
+#' \item{isotopes}{Table containing the natural isotopic abundances of the
+#' elements present in compound (numbers between 0 and 1).
+#'  The two isotopes of element X are given NA value}
+#' \item{nX}{The number of X atoms. In other words, the number of atoms with
+#' unknown isotopic distribution}
+#' \item{nTOT}{The total number of atoms of the labelling element (either
+#' H+X or C+X)}
+#'
+#' @details The specified compound is not the neutral molecular species of
+#'   interest, but the adduct observed by ESI-MS (such as protonated or
+#'   sodiated species). In the chemical formula, the element with unknown
+#'   abundance should be denoted by X. For example, the proton adduct of TAG
+#'   52:2, C55H103O6, should be written X55H103O6 for ^13C labelling
+#'   experiments, and C55X102HO6 for ^2H labelling experiments. Note that in
+#'   this last case only 102 hydrogen atoms have unknown isotopic
+#'   distribution, since the one giving rise to the adduct comes from the
+#'   solvent, and is considered to have fixed natural abundance.
+#'
+#' @export
+#'
+#' @examples
+#' info <- isotopic_information(compound="X40H77NO8P", charge=1, labelling="C")
+#' # This is the case for [PC 32:2+H]+ in a ^13C-labelling experiment
+#' @author Ruggero Ferrazza
+#' @keywords manip
+#'
+#' ------------------------------------------------------------------- 
+#' wl-20-02-2018, Tue: `nistiso` from package `ecipex`
+#' A data frame giving the masses, standard isotopic abundances and nucleon
+#' numbers of most chemical elements
+isotopic_information <- function(compound, charge=1, labelling){
+
+  #' Check that labelling is correct
+  if (labelling !="H" & labelling !="C") 
+    stop("Check the labelling character: it should be either H or C")
+
+
+  #' Introduce X in the isotopes data
+  isotopes <- nistiso[,1:3]  # wl-20-02-2018, Tue: global variable from `ecipex`
+
+  X_new <- isotopes[which(isotopes$element==labelling),]
+  X_new$element <- "X"
+
+  isotopes <- rbind(isotopes, X_new)
+
+
+  #' Compute the mass difference between heavier and lighter isotope
+  mass_diff <- abs(diff(X_new[,"mass"]))/charge
+
+
+  #' In isotopes data frame keep only the elements of interest
+  DF <- strapply(compound,      #' wl-26-03-18: from package 'gsubfn'
+                 "([A-Z][a-z]*)(\\d*)",
+                 ~ c(..1, if (nchar(..2)) ..2 else 1),
+                 simplify = ~ as.data.frame(t(matrix(..1, 2)), stringsAsFactors = FALSE))
+  DF[[2]] <- as.numeric(DF[[2]])
+
+
+  isotopes <- isotopes[isotopes$element %in% DF[,1],]
+
+
+  #' Compute the exact mass of the species of interest (suppose that X has natural abundance)
+  DF[[3]] <- apply(DF, 1, function(x){
+    a <- which(x[1]==isotopes$element)
+    a <- a[which.max(isotopes$abundance[a])]
+    return(isotopes$mass[a])
+  })
+
+  exact_mass <- sum(DF[[2]]*DF[[3]])/charge
+
+
+  #' Set the X abundance to be unknown
+  isotopes$abundance[which(isotopes$element == "X")] <- NA
+  row.names(isotopes) <- seq(nrow(isotopes))
+
+  #' Extract total number of atoms of the element being labelled
+  nTOT <- DF[which(DF[,1]==labelling),2]
+  if (length(nTOT)==0) nTOT <- 0
+
+  nX <- DF[which(DF[,1]=="X"),2]
+  if (length(nX)==0) nX <- 0
+
+  nTOT <- nTOT + nX
+
+
+  #' Create the target vector, containing the exact masses of all the
+  #' possible isotopic variants arising from X
+  #' Lowest mass: 2 mass units below the monoisotopic mass
+  #' Highest mass: 2 mass units above the mass corresponding to all X atoms
+  #' having been labelled with the heaviest isotope
+
+  target <- round(seq(from=exact_mass-2*mass_diff, by=mass_diff, length=nX+5), 
+                  digits=4)
+  names(target) <- c("M-2", "M-1", paste("M+", 0:(nX+2), sep=""))
+
+  return(list(compound=compound, isotopes=isotopes, target=target, nX=nX,
+              nTOT=nTOT))
+
+}
+
+
+#' ========================================================================
+#' Extract experimental isotopic patterns from a table of MS peaks
+#'
+#' Function that extracts the experimental isotopic patterns of a specified
+#' compound from a data frame containing MS peak intensities or areas.
+#'
+#' @param peak_table Data frame of experimental MS peak intensities or areas
+#'   (one column for each sample), with the first two columns representing
+#'   \emph{m/z} and retention times of the peaks
+#' @param info Named list containing isotopic information, output of the
+#'   \code{\link{isotopic_information}} function
+#' @param mass_shift Maximum difference between theoretical and experimental
+#'   mass. In other words, the expected mass accuracy
+#' @param RT Expected retention time of the compound of interest
+#' @param RT_shift Maximum difference between expected and experimental
+#'   retention time of the peaks
+#' @param chrom_width An estimate of the chromatographic peak width
+#'
+#' @return A matrix of extracted experimental isotopic patterns (one column
+#'   for each sample), with the first two columns representing the exact
+#'   \emph{m/z} and the retention times of the peaks
+#'
+#' @details The table can be obtained from an \code{xcmsSet} object (output
+#'   of the \code{xcms} R package) through the \code{\link{table_xcms}}
+#'   function.
+#'
+#'
+#' @export
+#'
+#' @examples
+#' \dontrun{
+#' experimental_patterns <- isotopic_pattern(peak_table, info, mass_shift=0.05,
+#' RT=285, RT_shift=20, chrom_width=7)
+#' }
+#'
+#' @author Ruggero Ferrazza
+#' @seealso \code{\link{table_xcms}} , \code{\link{isotopic_information}}
+#' @keywords manip
+isotopic_pattern <- function(peak_table, info, mass_shift, RT, RT_shift, 
+                             chrom_width){
+
+  tmp_list <- lapply(info$target, function(x){
+    ind <- which( (abs(peak_table$mz - x) < mass_shift) & 
+                    (peak_table$rt < (RT + RT_shift) ) & 
+                    (peak_table$rt > (RT - RT_shift) ) )
+    return(data.frame(ind=ind, rt=peak_table[ind,"rt"]))
+  })
+
+  #' Extract the retention times of all the peaks
+  rt_overall <- sort(unique(unlist(lapply(tmp_list, function(x){x$rt}), use.names=F)))
+  rt_grouped <- apply(abs(outer(rt_overall,rt_overall,'-')), 2, function(u) list(rt_overall[u<=chrom_width]))
+  rt_grouped <- unique(lapply(rt_grouped, "[[", 1))
+
+  rt_candidates <- sapply(rt_grouped, mean)
+  rt_best <- rt_candidates[which.min(abs(rt_candidates - RT))]
+
+  #' Define the matrix where to put the signals
+  patterns <- matrix(0, nrow=length(info$target), ncol=(ncol(peak_table)))
+  row.names(patterns) <- names(info$target)
+  colnames(patterns) <- colnames(peak_table)
+
+
+  for (i in 1:length(info$target)){
+
+    ind <- which( (abs(peak_table$mz - info$target[i]) < mass_shift) & 
+                    (abs(peak_table$rt - rt_best)<= chrom_width) )
+
+    if (length(ind)>=1){
+      ind <- ind[which.min(abs(peak_table$rt[ind] - rt_best))]
+      patterns[i,] <- as.numeric(peak_table[ind,])
+    }
+  }
+
+  #' Check that the most intense signals do not come from M-2 or M-1 (which
+  #' could arise from the same species as the target, with one more
+  #' unsaturation) If so, "delete" the whole experimental pattern
+
+  if (ncol(patterns)>=3){
+    max_pos <- apply(patterns[,-c(1,2)], 2, which.max)
+    patterns[,c(F,F,max_pos <=2)]  <- 0
+  }
+
+  patterns[is.na(patterns)] <- 0
+
+  #' Cut out the first two masses (M-2 and M-1)
+  patterns <- patterns[-c(1,2),]
+
+  #' Check that each pattern has at least two signals different from 0, otherwise set all to 0
+  ind_pat <- apply(patterns[,-c(1,2)], 2, function(c) sum(c!=0)) > 1
+  patterns[,c(F,F,!ind_pat)] <- 0
+
+  #' Add the exact masses to the patterns matrix
+  patterns[,"mz"] <- info$target[-c(1,2)]
+  patterns[ which(patterns[,"rt"]==0), "rt"] <- NA
+
+  #' Return the obtained patterns
+  return(patterns)
+
+}
+
+
+#' =======================================================================
+#' Fit experimental isotopic patterns
+#'
+#' Function that takes each of the provided experimental MS isotopic
+#' patterns, and fits the best theoretical pattern that reproduces it
+#' through a weighted non-linear least squares procedure.
+#'
+#'
+#' @param patterns A matrix of experimental isotopic patterns (one column
+#'   for each sample), with the first two columns representing \emph{m/z}
+#'   and retention time of the corresponding peaks
+#' @param info Named list containing isotopic information, output of the
+#' \code{\link{isotopic_information}} function
+#' @param initial_abundance Either NA, or a numeric vector of length equal
+#' to the number of samples, with the initial guesses on the percentage
+#' isotopic abundance of the labelling isotope (denoted as X, it can be
+#' either ^2H or ^13C). If provided, numbers between 0 and 100
+#' @param charge Natural number, denoting the charge state of the target
+#' adduct (1,2,3,...). If not provided, it is 1 by default
+#'
+#' @return An object of class \code{labelling},
+#' which is a list containing the results of the fitting procedure:
+#' \item{compound}{Character vector specifying the chemical formula of the compound of interest,
+#' with X being the element with unknown isotopic distribution (to be fitted)}
+#' \item{best_estimate}{Numeric vector of length equal to the number of samples,
+#' containing the estimated percentage abundances of the labelling isotope X
+#' (either ^2H or ^13C). Numbers between 0 and 100}
+#' \item{std_error}{Numeric vector with the standard errors of the estimates,
+#' output of the \code{nls} fitting procedure}
+#' \item{dev_percent}{Numeric vector with the percentage deviations between best fitted and related experimental patterns}
+#' \item{x_scale}{Numeric vector containing the \emph{m/z} values relative to the signals of the experimental patterns}
+#' \item{y_exp}{Matrix of normalised experimental isotopic patterns (one column for each sample).
+#' The most intense signal of each pattern is set to 100}
+#' \item{y_theor}{Matrix of normalised fitted theoretical isotopic patterns (one column for each sample).
+#' The most intense signal of each pattern is set to 100}
+#' \item{residuals}{Matrix of residuals: each column is the difference between experimental and best fitted theoretical patterns}
+#' \item{warnings}{Character vector with possible warnings from the \code{nls} fitting procedure}
+#'
+#' @export
+#'
+#' @examples
+#' \dontrun{
+#' fitted_abundances <- find_abundance(patterns, info, initial_abundance=NA, charge=1)
+#' }
+#'
+#' @author Ruggero Ferrazza
+#' @seealso \code{\link{isotopic_information}}
+find_abundance <- function(patterns, info, initial_abundance=NA, charge=1){
+
+  tmp_results <- list()
+  
+  #' ========================================================================
+  analysis_X <- function(pattern, info, initial_ab=NA, charge=1){
+
+    #' Create a vector of masses
+    target <- info$target[-c(1,2)]
+
+    #' Create the list to return in case of errors
+    error_list <- list(compound      = info$compound,
+                       best_estimate = NA,
+                       std_error     = NA,
+                       dev_percent   = NA,
+                       x_scale       = target,
+                       y_exp         = pattern/max(pattern)*100,
+                       y_theor       = rep(NA, times = length(pattern)),
+                       residuals     = rep(NA, times = length(pattern)),
+                       warnings      = "An error occurred")
+
+    if (sum(pattern)==0) return(error_list)
+
+    #' Normalise the experimental pattern (max intensity = 100)
+    pattern <- pattern/max(pattern)*100
+
+    #' Find and store the mass of the most intense signal
+    mass_max <- target[which.max(pattern)]
+
+    #' First, rough estimate of the X abundance (either 2H or 13C), using
+    #' mass_max and the exact mass If the user inserts a first estimate
+    #' (initial_abundance), skip this step
+    if (is.na(initial_ab)) 
+      initial_ab <-  unname(round(((mass_max - target[1])*charge)/info$nX, digits=3))
+    if (initial_ab <0) initial_ab <- 0
+    if (initial_ab >1) initial_ab <- 1
+
+    #' Fitting procedure to find the best estimate for the X isotopic
+    #' abundance. The signals of the pattern are given weights proportional
+    #' to the square root of their intensity, so as to give less importance
+    #' to noise. Define a function of only one parameter, the abundance,
+    #' which will have to be fitted by the nls function
+
+    pattern_fit <- function(abundance) {
+      pattern_from_abundance(abundance, info=info, charge=charge)
+    }
+
+    fit <- nls(formula   = pattern ~ pattern_fit(abundance),
+               start     = list(abundance = initial_ab),
+               control   = list(maxiter = 50, tol = 5e-8, warnOnly = T),
+               algorithm = "port",
+               weights   = sqrt(pattern),
+               na.action = na.exclude,
+               lower     = 0,
+               upper     = 1)
+
+    if (inherits(try(summary(fit), silent=TRUE),"try-error")) return(error_list)
+
+    warnings <- fit$convInfo$stopMessage
+
+    return(list(best_estimate = summary(fit)$coefficients[1]*100,
+                std_error     = summary(fit)$coefficients[2]*100,
+                dev_percent   = (sqrt(sum((summary(fit)$residuals)^2)/ sum(pattern^2))*100),
+                x_scale       = target,
+                y_exp         = pattern,
+                y_theor       = pattern_fit(summary(fit)$coefficients[1]),
+                residuals     = pattern - pattern_fit(summary(fit)$coefficients[1]),
+                warnings      = warnings))
+
+  }
+
+
+  #' ========================================================================
+  for (i in 3:ncol(patterns)){
+    tmp_results[[i-2]] <- analysis_X(pattern=patterns[,i], info=info,
+                                     initial_ab=initial_abundance[i-2]/100,
+                                     charge=charge)
+  }
+  names(tmp_results) <- colnames(patterns[,-c(1,2)])
+
+  #' Create the output list from the results obtained
+  best_estimate <- sapply(tmp_results, "[[", "best_estimate")
+  std_error     <- sapply(tmp_results, "[[", "std_error")
+  dev_percent   <- sapply(tmp_results, "[[", "dev_percent")
+  x_scale       <- patterns[,"mz"]
+  y_exp         <- sapply(tmp_results, "[[", "y_exp")
+  y_theor       <- sapply(tmp_results, "[[", "y_theor")
+  residuals     <- sapply(tmp_results, "[[", "residuals")
+  warnings      <- sapply(tmp_results, "[[", "warnings")
+
+  results <- list(compound=info$compound, best_estimate=best_estimate,
+                  std_error=std_error, dev_percent=dev_percent,
+                  x_scale=x_scale, y_exp=y_exp, y_theor=y_theor,
+                  residuals=residuals, warnings=warnings)
+  class(results) <- "labelling"
+
+  return(results)
+
+}
+
+
+#' ========================================================================
+#' Compute theoretical isotopic patterns
+#'
+#' Function that computes the theoretical pattern of the specified compound,
+#' given the abundance of the labelling isotope X.
+#' The function returns a vector of normalised theoretical intensities,
+#' where the maximum signal is set to 100;
+#' the related masses are in the "target" vector contained in the input list.
+#'
+#' @param abundance Isotopic abundance of the labelling isotope X (either
+#'   ^2H or ^13C); number between 0 and 1
+#' @param info Named list containing isotopic information,
+#' output of the \code{\link{isotopic_information}} function
+#' @param charge Natural number, denoting the charge state of the target
+#'   adduct (1,2,3,...). If not provided, it is 1 by default
+#'
+#' @return A vector representing the normalised isotopic pattern of the
+#'   compound of interest, corresponding to the specified isotopic
+#'   distribution
+#' @export
+#'
+#'
+#' @author Ruggero Ferrazza
+#' @references The function makes use of the \code{\link[ecipex]{ecipex}} R package
+#' @seealso \code{\link{isotopic_information}}, \code{\link[ecipex]{ecipex}}
+#' @keywords manip
+#'
+#'
+pattern_from_abundance <-function(abundance, info, charge=1){
+
+  #' Get the table containing isotopic information
+  isotopes <- info$isotopes
+
+  #' Modify the isotopes table with the abundance specified by the user
+  isotopes[which(isotopes$element=="X")[1],"abundance"] <- 1 - abundance
+  isotopes[which(isotopes$element=="X")[2],"abundance"] <- abundance
+
+  theoret_pattern <- as.matrix(ecipex(info$compound,
+                                      isoinfo = isotopes,
+                                      limit = 1e-12,
+                                      id = FALSE,
+                                      sortby = "mass")[[1]])
+
+  #' Correct masses for charge state
+  theoret_pattern[,1] <- theoret_pattern[,1]/charge
+
+
+  #' Group together signals coming from isotopologues with the same nucleon
+  #' number, and assign them the proper position
+  theoretical_pattern <- unlist(lapply(info$target[-c(1,2)], function(x){
+    ind <- which(abs(x - theoret_pattern[,1]) <0.2/charge)
+    return(sum(theoret_pattern[ind,2]))
+  }))
+  #' Normalise the theoretical pattern
+  theoretical_pattern <- theoretical_pattern/max(theoretical_pattern)*100
+
+  return(theoretical_pattern)
+}
+
+
+#' =======================================================================
+#' Batch process a set of target analytes
+#'
+#' This function batch processes LC- or GC-MS data, analyzing the isotopic
+#' patterns of a set of target analytes specified by the user. As with other
+#' functions of the package, it also requires chromatogrpahic information.
+#'
+#'
+#' @param targets A data frame containing information on the target
+#'   analytes. Columns 1 to 8 are: "name_compound" (the name of the target
+#'   analytes), "compound", "charge", "labelling", "RT", "RT_shift",
+#'   "chrom_width", "mass_shift" (the same parameters for
+#'   \code{\link{main_labelling}} function). Columns from 9 onwards contain
+#'   the initial estimates for the label abundances (one estimate for each
+#'   sample). If not known, a single column of NA values can be entered
+#' @param groups A factor containing the name of the group of each sample
+#'   analysed; The function will calculate summary statistics for the
+#'   samples belonging to the same group
+#' @param plot_patterns,plot_residuals,plot_results Whether or not to plot
+#'   the patterns, the residuals and a summary of the results. If so, pdf
+#'   files are created in the working directory
+#' @param save_results Whether to save the results of the estimates. If so,
+#'   *.csv files are generated
+#'
+#' @return batch_grouped_estimates A list as long as the number of target
+#'   analytes, containing the summary of the fitted results (group
+#'   estimates)
+#'
+#' @export
+#'
+#' @examples
+#' # Get the sample dataset
+#' data("xcms_obj")
+#'
+#' # Convert the MS data set
+#' peak_table <- table_xcms(xcms_obj)
+#'
+#' # Get the example data frame containing target abalytes
+#' data("targets")
+#'
+#'  # Batch process the data
+#'  batch_grouped_estimates <- batch_labelling(targets=targets,
+#'  groups=factor(c(rep("C12",4), rep("C13",4))),
+#'  plot_patterns=FALSE, plot_residuals=FALSE, plot_results=FALSE, save_results=FALSE)
+#'
+#' @author Ruggero Ferrazza
+#'
+#' @seealso \link{main_labelling}, \link{group_labelling},
+#' \link{save_labelling}, \link{plot.labelling}
+#' -------------------------------------------------------------------- 
+#' wl-20-02-2018, Tue: add 'peak_table' as argument. 
+batch_labelling <- function(peak_table, targets, groups, plot_patterns=T,
+                            plot_residuals=F, plot_results=F, 
+                            save_results=F){
+
+  #' attach targets data frame
+  attach(targets)
+
+  #' Batch process
+  batch_grouped_estimates <- list()
+
+  for (i in 1:length(compound)){
+    batch_fitted <- main_labelling(peak_table, 
+                                   compound=compound[i],
+                                   charge=charge[i], 
+                                   labelling=labelling[i],
+                                   mass_shift=mass_shift[i], 
+                                   RT=RT[i],
+                                   RT_shift=RT_shift[i],
+                                   chrom_width=chrom_width[i],
+                                   initial_abundance=as.numeric(targets[i,8:ncol(targets)]))
+    #' plot the patterns
+    if (plot_patterns) plot(x=batch_fitted, type="patterns", saveplots=T)
+    #' plot the residuals
+    if (plot_residuals) plot(x=batch_fitted, type="residuals", saveplots=T)
+    #' plot the overall results
+    if (plot_results) plot(x=batch_fitted, type="summary", saveplots=T)
+    #' save the results to a *.csv file
+    if (save_results) save_labelling(batch_fitted)
+
+    #' Group the samples and obtain grouped estimates
+    batch_grouped_estimates[[i]] <- group_labelling(batch_fitted, groups=groups)
+  }
+  names(batch_grouped_estimates) <- name_compound
+  detach(targets)
+  return(batch_grouped_estimates)
+}
+
+
+#' =======================================================================
+#' Compute a single estimated isotopic abundance for each sample group
+#'
+#' This function groups the fitted abundances in order to give a single
+#' estimated value for each sample group, with related standard error of the
+#' mean that takes into account both the errors relative to each estimate
+#' from the fitting procedure, and the variability across samples.
+#'
+#' @param fitted_abundances Object of class \code{labelling}.  It contains
+#' the results of the isotopic pattern analysis @param groups A factor
+#' containing the name of the group of each sample analysed; The function
+#' will calculate summary statistics for the samples belonging to the same
+#' group
+#'
+#' @return A data frame containing the summary statistics calculated
+#' groupwise.  For each row (a group), it details: \item{N}{The number of
+#' samples in that group} \item{Mean}{The averaged estimated percentage
+#' isotopic abundance of the labelling isotope} \item{SE mean}{The standard
+#' error of the mean} \item{t_crit}{The critical value for a 95\% confidence
+#' interval of the t distribution with N-1 degrees of freedom} \item{Lower
+#' 95\% CI}{The lower 95\% confidence interval value} \item{Upper 95\%
+#' CI}{The upper 95\% confidence interval value}
+#'
+#' @details For each group, the average is simply computed by considering
+#' that the obtained individual values are representative of the population.
+#'
+#' As for the standard deviations, they are obtained using the law of total
+#' variance: the overall variance in each group is the sum of two distinct
+#' contributions, the first one related to the uncertainties associated in
+#' each sample estimate, and the second one arising from the spread of the
+#' estimates (biological variability).
+#'
+#' @export
+#'
+#' @examples \dontrun{ grouped_estimates <-
+#' group_labelling(fitted_abundances, groups=factor(c(rep("CTRL",4),
+#' rep("TRTD",4))))
+#'}
+#'
+#' @author Ruggero Ferrazza @keywords manip
+#'
+#'
+group_labelling <- function(fitted_abundances, groups){
+
+  #' Extract the estimated percentage abundances and the std errors of the
+  #' fit
+  estimates   <- fitted_abundances$best_estimate
+  std_err_fit <- fitted_abundances$std_error
+
+  #' Remove NA's from the data
+  ind_NA <- which(is.na(estimates) | is.na(std_err_fit))
+
+  if (length(ind_NA) !=0) {
+    estimates   <- estimates[-ind_NA]
+    std_err_fit <- std_err_fit[-ind_NA]
+    groups      <- groups[-ind_NA]
+  }
+
+  #' Compute the average for each group
+  avg <- tapply(estimates, groups, mean)
+
+  #' Compute the variance due to biological variability
+  var_biol <- tapply(estimates, groups, var)
+
+  #' Compute the variance due to single-sample errors
+  var_within <- tapply(std_err_fit, groups,
+                       function(x){1/length(x)*sum(x^2)})
+
+  #' Compute the total variance
+  var_TOT <- var_biol + var_within
+
+  #' Compute the std error of the MEAN
+  N        <- tapply(groups,groups,length)
+  std_MEAN <- sqrt( var_TOT / N )
+
+  #' Compute the 95% Confidence intervals
+  width <- tapply(groups, groups, function(x){ qt(.975, df=length(x)-1) })
+  Lower <- avg - width*std_MEAN
+  Upper <- avg + width*std_MEAN
+
+  #' Provide the output
+  grouped_estimates <- data.frame(N, avg, std_MEAN, width, Lower, Upper);
+  names(grouped_estimates) <- c("N", "Mean", "SE mean", "t_crit", 
+                                "Lower 95% CI", "Upper 95% CI")
+
+  return(grouped_estimates)
+}
+
+
+#' ========================================================================
+#' Plot method for \code{labelling} objects
+#'
+#' Produces different types of summary plots for a \code{labelling} object.
+#'
+#' @param x Object of class \code{labelling}
+#' @param type The type of output produced. Available options are
+#' "patterns", "residuals", "summary"
+#' @param saveplots Should the plots be saved as a PDF file?
+#' @param ... Other parameters
+#'
+#' @return One or more plots
+#' @details The default (type 'patterns') plot shows, for each sample in the
+#'   class \code{labelling} object, the normalized experimental pattern
+#'   superimposed to its fitted theoretical pattern. By setting type to
+#'   'residuals', the function plots the residuals (the differences between
+#'   experimental and best fitted theoretical patterns). Type 'summary'
+#'   produces a summary plot showing the estimated percentage abundances
+#'   with related standard errors. If \code{saveplot} is TRUE, the plots are
+#'   saved to a PDF file in the working directory.
+#' @export
+#'
+#' @examples
+#' \dontrun{
+#' plot(x=fitted_abundances, type="patterns", saveplots=TRUE)
+#' plot(x=fitted_abundances, type="residuals", saveplots=TRUE)
+#' plot(x=fitted_abundances, type="summary", saveplots=TRUE)
+#' }
+#'
+#' @author Ruggero Ferrazza
+#' @keywords hplot
+plot.labelling <- function(x, type="patterns", saveplots=F, ...){
+  fitted_abundances <- x
+  plot.new()
+  old.par <- par(no.readonly = T)
+
+  sample_name <- names(fitted_abundances$best_estimate)
+
+  if (type=="patterns"){
+    #' Plot the results
+    if (saveplots==T) {
+      pdf(paste(fitted_abundances$compound, "_Isotopic_Patterns", ".pdf", sep=""), width=6.5, height=3)
+      par(mar=c(3,3,2.5,0.1), mgp=c(2,0.6,0))
+    } else par(mar=c(4,4.5,4,0.1), mfrow=c(3,1), ask=T)
+
+    for (k in 1:length(sample_name)){
+
+      plot(fitted_abundances$x_scale, fitted_abundances$y_exp[,k], type="h",
+           main=paste(sample_name[k], " ,   Compound: ", fitted_abundances$compound), 
+           xlab="Target mass", ylab="Normalised intensity", ylim=c(0,110), cex.main=1, ...)
+
+      text=paste("Fitted X Abundance: (", sprintf("%1.3f", fitted_abundances$best_estimate[k]), "+/-", sprintf("%1.3f", fitted_abundances$std_error[k]), ")\ %")
+
+      mtext(text, cex=0.8)
+
+      points(fitted_abundances$x_scale, fitted_abundances$y_theor[,k], 
+             col=2, pch=16, cex=.5)  #' col="red"
+      points(fitted_abundances$x_scale[1], -2.5, pch=17, col="blue")
+
+      legend("top", legend=c("Experimental pattern", "Theoretical pattern"), 
+             lty=c(1,0), pch=c(0,16), pt.cex=c(0,0.6), col=c(1,2), cex=0.7, 
+             horiz=TRUE)
+    }
+  } else if (type=="residuals") {
+    #' Plot the residuals
+
+    if (saveplots==T) {
+      pdf(paste(fitted_abundances$compound, "_Residuals", ".pdf", sep=""), width=6.5, height=3)
+      par(mar=c(3,3,2.5,0.1), mgp=c(2,0.6,0))
+    } else par(mar=c(4,4.5,4,0.1), mfrow=c(3,1), ask=T)
+
+
+    for (k in 1:length(sample_name)){
+
+      plot(fitted_abundances$x_scale, fitted_abundances$residuals[,k], 
+           type="h", main=paste("Residuals for ", sample_name[k]), 
+           xlab="Target mass", ylab="Normalised intensity", cex.main=1, ...)
+      text=paste("Fitted X Abundance: (", sprintf("%1.3f", fitted_abundances$best_estimate[k]), "+/-", sprintf("%1.3f", fitted_abundances$std_error[k]), ")\ %")
+
+      mtext(text, cex=0.8)
+
+      abline(h=0, col="gray")
+
+    }
+
+  } else if (type=="summary"){
+
+    if (saveplots==T) pdf(paste(fitted_abundances$compound, "_Summary", ".pdf", sep=""), width=10, height=7)
+    par(mar=c(6.4,4.1,4.1,2.1))
+
+    plot(fitted_abundances$best_estimate, type="p", pch=16, cex=0.6, xaxt="n", 
+         main="Summary of the Estimated Abundances", 
+         ylab="Fitted X abundance  [%]", xlab="", cex.main=1.2, ...)
+    mtext(paste("Compound: ", fitted_abundances$compound))
+    axis(side=1, at=1:length(sample_name), labels=sample_name, las=2, cex.axis=0.7)
+
+    segments(x0  = 1:length(sample_name),
+             y0  = fitted_abundances$best_estimate - fitted_abundances$std_error,
+             x1  = 1:length(sample_name),
+             y1  = fitted_abundances$best_estimate + fitted_abundances$std_error,
+             col = "gray")
+
+  }
+
+  if (saveplots==T) dev.off() else par(old.par)
+}
+
+
+#' ========================================================================
+#' Export to csv
+#'
+#' Function that saves the obtained results to a csv file.
+#'
+#' @param fitted_abundances Object of class \code{labelling}
+#' @param path The directory where to save the csv file.
+#' If not specified, the results are saved in the working directory
+#'
+#' @return The "COMPOUND_Estimated_Abundances.csv" file, containing the
+#' results of the analysis.
+#' For each sample (one for each row) there are four columns:
+#' \enumerate{
+#' \item The estimated percentage abundance of the labelling isotope (either
+#' ^2H or ^13C);
+#' \item The related standard error coming from the \code{nls} fitting
+#' procedure;
+#' \item The percentage deviation between theoretical and experimental
+#' isotopic patterns;
+#' \item The outcome message from the fitting procedure, to undersand
+#' whether there have been any convergence problems.
+#' }
+#' @export
+#' @author Ruggero Ferrazza
+#'
+#'
+#' @keywords IO
+#' @seealso \link{main_labelling}
+#'
+save_labelling <-function(fitted_abundances, path=getwd()){
+  table <- cbind(fitted_abundances$best_estimate,
+                 fitted_abundances$std_error,
+                 fitted_abundances$dev_percent,
+                 fitted_abundances$warnings)
+  colnames(table) <- c("Best estimate [%]", "Standard Error [%]",
+                       "Percentage deviation [%]", 
+                       "Fitting outcome messages/Warnings")
+
+  filename <- paste(fitted_abundances$compound, "_Estimated_Abundances.csv", sep="")
+  file <- paste(path, filename, sep="/")
+  write.csv(x = table, file=file)
+}
+
+
+#' ========================================================================
+#' Summary of the labelling fitting
+#'
+#' Function that produces a summary of the results from an object of class
+#' \code{labelling}.
+#'
+#' @param object Object of class \code{labelling}, output of either
+#' \code{\link{main_labelling}} or \code{\link{find_abundance}} functions
+#' @param ... Additional parameters
+#'
+#' @return \item{results}{Matrix containing a summary of the fitted results.
+#'   It has two rows, the first containing the estimated percentage isotopic
+#'   abundances of the labelling isotope X (^2H or ^13C), and the second one
+#'   containing the standard errors from the fitting procedure}
+#' @export
+#'
+#' @author Ruggero Ferrazza
+#'
+#'
+#' @keywords manip
+#'
+summary.labelling <- function(object, ...){
+
+  fitted_abundances  <- object
+  best_est           <- fitted_abundances$best_estimate
+  std_error          <- fitted_abundances$std_error
+  results            <- rbind(best_est, std_error)
+  row.names(results) <- c("Best Estimate [%]", "Standard Error [%]")
+
+  return(results)
+}
+
+
+#' ======================================================================
+#' Process \code{xcmsSet}
+#'
+#' Function that properly converts an \code{xcmsSet} object,
+#' from package \code{xcms}, into a table of peaks.
+#'
+#' @param xcms_obj An xcmsSet object
+#'
+#' @return \item{peak_table}{Data frame extracted from the \code{xcmsSet}
+#' object.  The first two columns represent mass and retention time of the
+#' related peaks}
+#'
+#' @note The output data frame, required by other functions of the
+#' \code{\link{IsotopicLabelling}} R package, can be obtained in a number of
+#' other independent ways, such as through proprietary software of the
+#' vendor of the MS instrument.
+#'
+#' @author Ruggero Ferrazza
+#'
+#' @examples
+#' data(xcms_obj)
+#' peak_table <- table_xcms(xcms_obj)
+#'
+#' @keywords manip
+#' @export
+#' -----------------------------------------------------------------------
+#' wl-03-04-2018, Tue: should provide dot arguments for 'peakTable'.
+#' Actually this dot argument is for 'groupval'
+#' -----------------------------------------------------------------------
+table_xcms <- function(xcms_obj){
+
+  #' Check that the file in input is an xcmsSet object
+  if (class(xcms_obj) != "xcmsSet") 
+    stop("ERROR: The provided object is not an xcmsSet object")
+
+  peak_table <- peakTable(xcms_obj)
+  n_files    <- length(sampnames(xcms_obj))
+  peak_table <- peak_table[,c(which(colnames(peak_table)=="mz" | colnames(peak_table)=="rt"), (ncol(peak_table)-n_files+1):ncol(peak_table))]
+
+  return(peak_table)
+}
+
+
+#' ======================================================================
+#' @title Example data frame for batch processing
+#'
+#' @description A data frame containing information on target analytes to
+#' batch process. The first 8 columns contain the same parameters to input
+#' when using \code{\link{main_labelling}} function. See the details in
+#' \code{\link{batch_labelling}}
+#' @author Ruggero Ferrazza
+#' @examples
+#' data(targets)
+#' "targets"
+
+
+#' ======================================================================
+#' @title Example data set
+#'
+#' @description An "xcmsSet" object containing the results of the LC-MS
+#' analysis of 8 lipid extract obtained in a ^13C isotopic labelling
+#' experiment.
+#' The first 4 samples were obtained from cell cultures grown under normal
+#' conditions (natural ^13C abundance), whereas in the remaining 4 the cells
+#' were grown using uniformly-labelled 99\% ^13C glucose.  @format an
+#' \code{xcmsSet} object from the package \code{xcms}
+#' @source Department of Biochemistry, University of Cambridge - UK
+#' @author Dr. Julian L Griffin and Dr. Nyasha Munjoma
+#' @examples
+#' data("xcms_obj")
+#' "xcms_obj"
+
+
+#' ========================================================================
+#' IsotopicLabelling-package
+#'
+#' The \code{IsotopicLabelling} package allows to analyse the isotopic
+#' patterns in MS data obtained in isotopic labelling experiments. From the
+#' experimental patterns, the package estimates the isotopic abundance of
+#' the stable isotope employed in the labelling experiment (either ^2H or
+#' ^13C) inside a specified compound.
+#'
+#'
+#' @section Details: Given a data frame of LC-MS or GC-MS peak intensities
+#'   or areas (one column for each sample to analyse), the
+#'   \code{\link{IsotopicLabelling}} package first extracts the isotopic
+#'   patterns of the specified compound, and then performs an isotopic
+#'   pattern analysis to estimate the isotopic abundance of the labelling
+#'   isotope. This is performed through a weighted non-linear least squares
+#'   fitting procedure, where the resulting estimate is the value for which
+#'   the theoretical pattern best reproduces the experimental one. During
+#'   the fitting, the experimental signals are given weights proportional to
+#'   the square root of their intensity, to correct for the non uniform
+#'   variance at different intensity levels. The theoretical patterns are
+#'   computed using the \code{\link[ecipex]{ecipex}} R package.
+#'
+#' @section Block diagram:
+#' The isotopic pattern analysis can be divided into the following steps:
+#' \enumerate{
+#' \item Starting from a class \code{xcmsSet} object (from the \code{xcms} R
+#' package), generate a data frame of peak signal intensities or areas, with
+#' each column corresponding to a sample.  This step can be avoided if the
+#' data frame is already available (obtained by other means);
+#' \item Extract from the data frame the experimental isotopic patterns of
+#' the specified compound (one pattern for each sample).  In the chemical
+#' formula of the compound, the element whose abundance is unknown is called
+#' "X";
+#' \item Normalise the patterns and estimate the abundance of the label
+#' through a weighted non-linear least squares fitting procedure.
+#' \item Summarize the results.
+#' }
+#'
+#' @docType package
+#' @name IsotopicLabelling
+#'
+#' @import xcms
+#' @import ecipex
+#' @import stringr
+#' @import gsubfn
+#'
+#' @author Ruggero Ferrazza, Pietro Franceschi
+NULL
+
+
+#' ========================================================================
+#' WL: Slightly modification of function 'plot.labelling' for Galaxy only.
+#' 
+#' wl-22-05-2018, Tue: For details, see 'plot.labelling'
+#' -----------------------------------------------------------------------
+plot.func <- function(x, type="patterns", ...){
+
+  sample_name <- names(x$best_estimate)
+
+  if (type=="patterns"){
+    old.par <- par(mar=c(4,4.5,4,0.1), mfrow=c(3,1))
+    for (k in 1:length(sample_name)){
+      plot(x$x_scale, x$y_exp[,k], type="h",
+           main=paste(sample_name[k], " ,   Compound: ", x$compound), 
+           xlab="Target mass", ylab="Normalised intensity", ylim=c(0,110), cex.main=1, ...)
+      text=paste("Fitted X Abundance: (", sprintf("%1.3f", x$best_estimate[k]), "+/-", sprintf("%1.3f", x$std_error[k]), ")\ %")
+      mtext(text, cex=0.8)
+      points(x$x_scale, x$y_theor[,k], 
+             col=2, pch=16, cex=.5)  #' col="red"
+      points(x$x_scale[1], -2.5, pch=17, col="blue")
+      legend("top", legend=c("Experimental pattern", "Theoretical pattern"), 
+             lty=c(1,0), pch=c(0,16), pt.cex=c(0,0.6), col=c(1,2), cex=0.7, 
+             horiz=TRUE)
+    }
+  } else if (type=="residuals") {
+    old.par <- par(mar=c(4,4.5,4,0.1), mfrow=c(3,1))
+    for (k in 1:length(sample_name)){
+      plot(x$x_scale, x$residuals[,k], 
+           type="h", main=paste("Residuals for ", sample_name[k]), 
+           xlab="Target mass", ylab="Normalised intensity", cex.main=1, ...)
+      text=paste("Fitted X Abundance: (", sprintf("%1.3f", x$best_estimate[k]), "+/-", sprintf("%1.3f", x$std_error[k]), ")\ %")
+      mtext(text, cex=0.8)
+      abline(h=0, col="gray")
+    }
+  } else if (type=="summary"){
+    old.par <- par(mar=c(6.4,4.1,4.1,2.1))
+    plot(x$best_estimate, type="p", pch=16, cex=0.6, xaxt="n", 
+         main="Summary of the Estimated Abundances", 
+         ylab="Fitted X abundance  [%]", xlab="", cex.main=1.2, ...)
+    mtext(paste("Compound: ", x$compound))
+    axis(side=1, at=1:length(sample_name), labels=sample_name, las=2, cex.axis=0.7)
+    segments(x0  = 1:length(sample_name),
+             y0  = x$best_estimate - x$std_error,
+             x1  = 1:length(sample_name),
+             y1  = x$best_estimate + x$std_error,
+             col = "gray")
+  }
+  par(old.par)
+}
diff -r 678d1e95d448 -r 63b35931859a isolab/pkgs/all_ecipex.R
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/pkgs/all_ecipex.R	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,264 @@
+
+#' ======================================================================
+#' wl-26-03-2019, Tue: taken from R package 'ecipex'. This is the only 
+#'  function in the package. https://cran.r-project.org/package=ecipex
+ecipex <- function(formulas, isoinfo = nistiso, limit = 1e-12, id = FALSE, sortby = "abundance") {
+  sortby <- match.arg(sortby, c("abundance", "mass"))
+
+  # determine which elements are present in each molecule and the corresponding copy number
+  #' elementCount <- lapply(formulas, CHNOSZ::count.elements)
+  elementCount <- lapply(formulas, count.elements)
+
+  # these lists will be used as indices later
+  elementList <- lapply(elementCount, names)
+  copyList <- lapply(elementCount, format, scientific = FALSE, trim = TRUE)
+
+  # treat them as vectors for now
+  elements <- unlist(lapply(elementCount, names))
+  copies <- as.numeric(unlist(elementCount))
+
+  uniqueElements <- unique(unlist(elements))
+
+  # define a list with an entry for each unique element, stating the unique set of copy numbers that will be required for the formulas provided
+  compositionList <- lapply(uniqueElements, function(x) {
+    sort(unique(copies[elements == x]))
+  })
+  names(compositionList) <- uniqueElements
+
+  # determine the maximum copy number for each element in all of the formulas provided. Needed to determine dimensions of isofft array.
+  maxElements <- sapply(compositionList, max)
+
+  # define a list with an entry for each unique element containing the isotopic expansions for all copy numbers required by the formulas
+  pureIsos <- lapply(seq(uniqueElements), function(x) {
+    abundance <- isoinfo$abundance[isoinfo$element == uniqueElements[x]]
+    mass <- isoinfo$mass[isoinfo$element == uniqueElements[x]]
+    nucleons <- isoinfo$nucleons[isoinfo$element == uniqueElements[x]]
+
+    # in case abundances of zero were included
+    mass <- mass[abundance > 0]
+    abundance <- abundance[abundance > 0]
+
+    # dimensions of isofft array will be isoLength^isoDimension
+    isoLength <- nextn(maxElements[x] + 1) # may increase length of isofft but makes it more "composite" so that fft can more efficiently be taken
+    isoDimension <- length(abundance) - 1
+
+    # for elements with only one isotopic variant
+    if (isoDimension == 0) {
+      abundanceOut <- lapply(seq(length(compositionList[[x]])), function(y) {
+        1
+      })
+      massOut <- lapply(seq(length(compositionList[[x]])), function(y) {
+        compositionList[[x]][y] * mass
+      })
+
+      names(abundanceOut) <- compositionList[[x]]
+      names(massOut) <- compositionList[[x]]
+
+      if (!id) {
+        return(list("mass" = massOut, "abundance" = abundanceOut))
+      }
+      if (id) {
+        speciesOut <- lapply(seq(length(compositionList[[x]])), function(y) {
+          s <- matrix(compositionList[[x]][y])
+          colnames(s) <- paste(nucleons, uniqueElements[x], sep = "")
+          return(s)
+        })
+        names(speciesOut) <- compositionList[[x]]
+        return(list("mass" = massOut, "abundance" = abundanceOut, "isoSpecies" = speciesOut))
+      }
+    }
+
+    # define array containing abundances for a single atom of the current element. Its dimensions must be able to accomodate the appropriate maxElements-fold convolution without confounding overlap
+    abundanceIn <- array(rep.int(0, isoLength^isoDimension), dim = rep(isoLength, isoDimension))
+    abundanceIn[1] <- abundance[1]
+    abundanceIn[1 + isoLength^seq(0, isoDimension - 1)] <- abundance[seq(2, isoDimension + 1)]
+
+    # The output of the fft is stored in a hypercube with isoLength^isoDimension entries. We require only the entries in a series of the simplexes it contains. We therefore define an array of the same dimensions as abundanceIn (isoLength^isoDimension) which is enumerated in such a way that it is easy to extract the simplexes and save memory
+    simplexIndex <- seq(0, isoLength - 1, by = 1)
+    i <- 1
+    while (i < isoDimension) {
+      simplexIndex <- outer(simplexIndex, seq(0, isoLength - 1, by = 1), FUN = "+")
+      i <- i + 1
+    }
+
+    # perform the actual multidimensional fft convolution to obtain the desired abundances. Also remove abundance-elements lower than than the specified limit to save memory.
+    fftIn <- fft(abundanceIn)
+    convolOut <- lapply(compositionList[[x]], function(n) {
+      arrayOut <- Re(fft(fftIn^n, inverse = TRUE)) / (isoLength)^isoDimension
+      species <- which((arrayOut >= limit) & (simplexIndex <= n), arr.ind = TRUE) # these indices enable us to determine which isotopic species we are dealing with
+      return(list("abundance" = arrayOut[species], "species" = species))
+    })
+
+    # obtain the corresponding masses and remove abundance-elements lower than than the specified limit to save memory.
+    massDiffs <- outer(mass[-1] - mass[1], seq(0, isoLength - 1))
+    output <- massDiffs[1, ]
+    if (length(mass) > 2) {
+      for (i in 2:nrow(massDiffs)) {
+        output <- outer(output, massDiffs[i, ], FUN = "+")
+      }
+    }
+    massOut <- lapply(seq_along(compositionList[[x]]), function(n) {
+      mass[1] * compositionList[[x]][n] + output[convolOut[[n]]$species]
+    })
+
+    # sort entries in order of descending abundance
+    descendingOrder <- lapply(seq_along(compositionList[[x]]), function(y) {
+      order(convolOut[[y]]$abundance, decreasing = TRUE)
+    })
+    abundanceOut <- lapply(seq_along(compositionList[[x]]), function(y) {
+      convolOut[[y]]$abundance[descendingOrder[[y]]]
+    })
+    massOut <- lapply(seq_along(compositionList[[x]]), function(y) {
+      massOut[[y]][descendingOrder[[y]]]
+    })
+
+    names(abundanceOut) <- format(compositionList[[x]], scientific = FALSE, trim = TRUE)
+    names(massOut) <- format(compositionList[[x]], scientific = FALSE, trim = TRUE)
+
+    if (!id) {
+      return(list("mass" = massOut, "abundance" = abundanceOut))
+    }
+    if (id) {
+      speciesOut <- lapply(seq_along(compositionList[[x]]), function(y) { # determine the isotopic species of the values listed in massOut and abundanceOut
+        specMat <- cbind(compositionList[[x]][y] - apply(as.matrix(convolOut[[y]]$species[descendingOrder[[y]], ]) - 1, 1, sum), convolOut[[y]]$species[descendingOrder[[y]], ] - 1)
+        colnames(specMat) <- paste(nucleons, uniqueElements[x], sep = "")
+        return(specMat)
+      })
+      names(speciesOut) <- format(compositionList[[x]], scientific = FALSE, trim = TRUE)
+
+      return(list("mass" = massOut, "abundance" = abundanceOut, "isoSpecies" = speciesOut))
+    }
+  })
+  names(pureIsos) <- uniqueElements
+
+
+  # list that will contain the full isotopic expansion for all formulas
+  fullIsos <- lapply(seq(formulas), function(x) {
+
+    # extract highest abundance for each atomic species in current formula
+    maxProbs <- sapply(seq(elementList[[x]]), function(i) {
+      pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]][1]
+    })
+
+    # for each atomic species we immediately discard abundances which are less than the limit after multiplication by highest abundances in all other species. Similarly for masses, and isotopic species
+    ma <- lapply(seq(elementList[[x]]), function(i) {
+      z <- pureIsos[[elementList[[x]][i]]]$mass[[copyList[[x]][i]]][pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]] * prod(maxProbs[-i]) > limit]
+      if (length(z) == 0) {
+        return(pureIsos[[elementList[[x]][i]]]$mass[[copyList[[x]][i]]][which.max(pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]])])
+      }
+      return(z)
+    })
+    ab <- lapply(seq(elementList[[x]]), function(i) {
+      z <- pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]][pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]] * prod(maxProbs[-i]) > limit]
+      if (length(z) == 0) {
+        return(max(pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]]))
+      }
+      return(z)
+    })
+    if (id) {
+      is <- lapply(seq(elementList[[x]]), function(i) {
+        if (ncol(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]]) == 1) {
+          return(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]])
+        } # if there is only 1 isotope
+        z <- as.matrix(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]][pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]] * prod(maxProbs[-i]) > limit, ])
+        if (ncol(z) <= 1) {
+          return(t(as.matrix(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]][which.max(pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]]), ])))
+        }
+        return(z)
+      })
+    }
+
+    # these vectors will contain full isotopic expansions, but initially they contain the first elemental expansion
+    moleculeMass <- ma[[1]]
+    moleculeAbundance <- ab[[1]]
+    if (id) {
+      moleculeSpecies <- is[[1]]
+    }
+
+    # fold them an appropriate number of times
+    # each time we fold, a number of abundances will fall below limit and these are excluded. Furthermore, we can exclude abundances that are less than the limit after they have been multiplied by the product of the highest abundances in the remaining atomic species
+    remainingMaxAbundance <- c(cumprod(maxProbs[c(length(maxProbs):1)])[c(length(maxProbs):1)], 1) # compare with e.g. prod(maxProbs[c(3:5)])
+    i <- 2
+    while (i <= length(elementList[[x]])) {
+      moleculeMass <- outer(moleculeMass, pureIsos[[elementList[[x]][i]]]$mass[[copyList[[x]][i]]], FUN = "+")
+      moleculeAbundance <- outer(moleculeAbundance, pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]])
+      keepers <- which(moleculeAbundance > limit / remainingMaxAbundance[i + 1], arr.ind = TRUE)
+
+      moleculeMass <- moleculeMass[keepers]
+      moleculeAbundance <- moleculeAbundance[keepers]
+
+      if (id) {
+        moleculeSpecies <- cbind(matrix(moleculeSpecies[keepers[, 1], ], ncol = ncol(moleculeSpecies), dimnames = list(NULL, colnames(moleculeSpecies))), matrix(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]][keepers[, 2], ], ncol = ncol(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]]), dimnames = list(NULL, colnames(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]]))))
+      }
+      i <- i + 1
+    }
+
+    if (sortby == "abundance") {
+      dex <- order(moleculeAbundance, decreasing = TRUE)
+    }
+    if (sortby == "mass") {
+      dex <- order(moleculeMass, decreasing = FALSE)
+    }
+
+    if (id) {
+      return(cbind(data.frame("mass" = moleculeMass[dex], "abundance" = moleculeAbundance[dex]), matrix(moleculeSpecies[dex, ], ncol = ncol(moleculeSpecies), dimnames = list(NULL, colnames(moleculeSpecies)))))
+    }
+    if (!id) {
+      return(data.frame("mass" = moleculeMass[dex], "abundance" = moleculeAbundance[dex]))
+    }
+  })
+  names(fullIsos) <- formulas
+
+  return(fullIsos)
+}
+
+#' ======================================================================
+#' wl-26-03-2019, Tue: From function 'makeup.R' of R package 'CHNOSZ'
+#' https://cran.r-project.org/package=CHNOSZ
+count.elements <- function(formula) {
+  # count the elements in a chemical formula   20120111 jmd
+  # this function expects a simple formula,
+  # no charge or parenthetical or suffixed subformulas
+  # regular expressions inspired by an answer on
+  # http://stackoverflow.com/questions/4116786/parsing-a-chemical-formula-from-a-string-in-c
+  #elementRegex <- "([A-Z][a-z]*)([0-9]*)"
+  elementSymbol <- "([A-Z][a-z]*)"
+  # here, element coefficients can be signed (+ or -) and have a decimal point
+  elementCoeff <- "((\\+|-|\\.|[0-9])*)"
+  elementRegex <- paste(elementSymbol, elementCoeff, sep="")
+  # stop if it doesn't look like a chemical formula 
+  validateRegex <- paste("^(", elementRegex, ")+$", sep="")
+  if(length(grep(validateRegex, formula)) == 0)
+    stop(paste("'",formula,"' is not a simple chemical formula", sep="", collapse="\n"))
+  # where to put the output
+  element <- character()
+  count <- numeric()
+  # from now use "f" for formula to make writing the code easier
+  f <- formula
+  # we want to find the starting positions of all the elemental symbols
+  # make substrings, starting at every position in the formula
+  fsub <- sapply(1:nchar(f), function(i) substr(f, i, nchar(f)))
+  # get the numbers (positions) that start with an elemental symbol
+  # i.e. an uppercase letter
+  ielem <- grep("^[A-Z]", fsub)
+  # for each elemental symbol, j is the position before the start of the next 
+  # symbol (or the position of the last character of the formula)
+  jelem <- c(tail(ielem - 1, -1), nchar(f))
+  # assemble the stuff: each symbol-coefficient combination
+  ec <- sapply(seq_along(ielem), function(i) substr(f, ielem[i], jelem[i]))
+  # get the individual element symbols and coefficients
+  myelement <- gsub(elementCoeff, "", ec)
+  mycount <- as.numeric(gsub(elementSymbol, "", ec))
+  # any missing coefficients are unity
+  mycount[is.na(mycount)] <- 1
+  # append to the output
+  element <- c(element, myelement)
+  count <- c(count, mycount)
+  # in case there are repeated elements, sum all of their counts
+  # (tapply hint from https://stat.ethz.ch/pipermail/r-help/2011-January/265341.html)
+  # use simplify=FALSE followed by unlist to get a vector, not array 20171005
+  out <- unlist(tapply(count, element, sum, simplify=FALSE))
+  # tapply returns alphabetical sorted list. keep the order appearing in the formula
+  out <- out[match(unique(element), names(out))]
+  return(out)
+}
diff -r 678d1e95d448 -r 63b35931859a isolab/pkgs/nistiso.rda
Binary file isolab/pkgs/nistiso.rda has changed
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/ecamam12.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/test-data/ecamam12.tsv	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,2932 @@
+mz	rt	12C_Lys_1	12C_Lys_2	12C_Lys_3	12C_Glu_4	12C_Glu_5	12C_Glu_6	12C_Lys_7	12C_Lys_8	12C_Lys_9	13C_Lys_10	13C_Lys_11	13C_Lys_12	12C_Glu_13	12C_Glu_14	12C_Glu_15	13C_Glu_16	13C_Glu_17	13C_Glu_18	12C_Lys_19	12C_Lys_20	12C_Lys_21	13C_Lys_22	13C_Lys_23	13C_Lys_24	12C_Glu_25	12C_Glu_26	12C_Glu_27	13C_Glu_28	13C_Glu_29	13C_Glu_30	12C_Lys_31	12C_Lys_32	12C_Lys_33	13C_Lys_34	13C_Lys_35	13C_Lys_36	12C_Glu_37	12C_Glu_38	12C_Glu_39	13C_Glu_40	13C_Glu_41	13C_Glu_42
+110.0601	17.21	64237.895874765	85404.6626545847	32425.3185248472	35199.1071358178	30782.3477830926	38682.3401581779	36693.6891711573	86653.8711746875	26133.633111888	26077.8013255438	74455.8490565445	32117.7217233968	26940.9206544125	37088.7049038669	39683.9716807678	18671.8022017972	28737.6036771725	37760.9328511775	35660.4325396485	92276.6948223148	106259.108451708	52186.6165989799	103021.416608429	68219.7767251823	96654.9519752345	55621.1614524107	68939.9329711472	53047.4215157674	39213.1375612658	245549.007450982	66534.8877298746	30987.5136575038	27612.4180780806	23933.2133122862	52638.6142325976	76928.6469730432	62220.8740123986	66225.1833627598	112737.416956493	143205.732718997	94257.60984134	62141.6232161792
+111.0207	17.24	70391.9677463584	68092.0619032364	400527.109605938	207534.051085415	180614.916595876	341612.885733087	500117.660985938	692626.831943935	579578.232748952	300297.570119614	412712.736915397	465476.433128437	391058.428143205	460421.442347999	327945.337127902	216953.492746881	208949.927799844	347221.085474918	588986.362628908	400710.341378192	495639.930456563	349588.66101	318930.576051363	499317.66226948	575639.26209375	412761.733125	340126.862766964	428362.329820248	513489.886271922	202975.798336289	331269.45559374	410379.684529218	372839.981169217	512664.889277812	437103.148369953	275580.398756836	386730.589054512	432952.921110822	275901.843944838	260592.02341875	405562.669251045	264963.975216471
+111.044	403.91	92517.3632448415	162922.557568323	99618.8027245055	52037.0838798359	41604.7453050613	58802.4868715207	135505.033146703	234801.616620648	156564.800559997	86619.7745107838	307663.232659519	226977.220439384	228367.105412872	48970.9348805249	68989.2889715036	37391.6970653534	45751.5048882961	53807.8186234633	133404.441729352	267092.338849661	288981.608117469	267101.925154601	233948.610672045	197741.19955025	309719.441287517	48401.8844182889	72969.1967548728	64382.0311656793	75443.8811385334	47692.0151600838	38500.5443293055	270934.15019546	231348.685322145	194651.528031599	353938.638852724	287251.341132183	51448.2624131541	63568.8483392795	74918.8979963064	211024.072351814	34277.9844025373	60120.0062338114
+114.0914	17.3	66756.8295669588	201941.736980075	117568.363236814	177627.467531024	174193.70639795	186384.824464289	164900.082080736	107259.410933403	143912.94367303	177628.090171684	180208.347383019	189966.750502013	182001.837511612	164451.553871316	176667.804083594	169186.132707202	135227.825219531	184195.890270703	193204.133492116	152214.601090183	137255.494501933	255382.155809656	217695.728421703	142906.086929915	113983.843613467	188116.551574219	199151.941804385	187004.998926563	147250.668594902	186620.397555469	174057.77209544	161182.139182125	209933.218255116	169427.167118278	154786.018141418	145146.077830367	167773.116394965	184626.698171672	187821.963885986	217580.202994248	245573.728623014	199907.636795935
+116.0878	411.34	138553.766145928	128891.832234636	178167.768471094	109432.272495117	179103.674527124	37133.7893250659	76636.2657195194	136780.854707299	151942.63891629	88103.2989360135	133116.602510993	130602.98141962	34689.8668089509	41182.2681183778	33924.6191306785	33213.9780327827	28398.9919734398	33950.7660613582	146395.995432539	109032.063236977	165156.879758605	254470.96800359	165668.217929413	77384.8661831673	95179.9962673306	89256.9402128539	25407.88386105	40530.8105538785	44672.0017571822	155222.213942842	110956.001969548	101331.061117387	82163.0071586576	95518.997088483	97744.0684829406	279534.126149116	35462.745878689	38381.533517085	225714.113781995	39191.1325183287	148063.251167197	33501.3477577269
+116.107	17.78	165897.208283681	215563.990347559	170357.746886822	198240.96528394	210416.686019531	230452.637246644	231834.667749038	142630.204618236	185877.072642715	233524.749404297	208366.22079567	255781.882721105	196375.851270263	178857.723159193	202953.011611705	168060.226992188	176409.464198454	217425.050418953	201065.056314436	158378.144337639	267193.935590625	241952.258242161	219722.839706887	265633.788175312	47668.5109148566	178402.831350237	164882.495368523	164851.999709769	183749.745280476	163118.006645365	46575.9076128543	200446.821679217	205786.570018594	187315.835405934	42422.4069795062	58517.2251702786	212738.325339232	135271.909659471	206663.689423152	79804.2656753808	292089.315900462	300104.066355709
+118.0863	16.43	1767994.29303576	1937846.89715438	1824817.10508644	1681218.29391018	1880052.30628313	1961618.800275	1415578.85927585	1432204.33223649	1370127.90376312	1644736.29860811	2068043.23347111	2198476.27432375	1846043.63522156	1807466.29386729	1522834.05416678	1847978.48266366	1841779.5632684	1877031.75631125	1560745.94936009	1482985.90938632	1847576.78306438	1748502.0712659	1961283.22973225	1728582.397834	1668526.08288478	1704301.03467445	1748225.74104447	1567013.50267219	1437303.34939687	1664840.16576614	1765522.4260275	1831867.51001666	1586507.33812842	1954382.30513613	1968765.39840921	2102796.72006464	1897367.2431525	1746830.11490332	1660939.825545	1834468.34826644	2214501.44124002	1962147.43137927
+119.0855	20.22	294136.986127008	372177.236035715	383019.601735034	188922.218745436	223336.984312826	190664.878109051	667442.978734619	1488321.6153043	1152720.52080823	1266189.77125841	308234.312174046	340575.613975788	179267.110595213	180882.849147574	160336.301579432	369753.504247768	204478.579989939	194544.25021188	414802.184335534	584498.714033203	1090615.30470703	279980.189763337	457446.809270642	398640.446868698	189042.354339475	144796.343132304	205592.790454987	163023.394895024	534786.478278141	261152.186034601	196003.435725985	870344.677158516	374773.932809916	736171.121168246	581750.364889366	410620.039731894	466221.950477678	237564.614716962	137123.016223177	183489.83045633	276340.65343156	449679.345752099
+119.6975	20.22	99467.0235387001	76097.1642381116	174281.591136964	109547.212003485	89311.6386852693	148954.102942419	311514.30010122	478927.163565727	259552.454708043	445650.780612716	104225.976377358	163394.069049509	125413.068956669	111972.07987311	106824.521342896	133927.431134057	239652.93393765	115599.552338227	210209.13427446	167044.250755098	497564.479197842	93261.6552090234	169028.9056023	234144.536877078	104202.315821777	90117.684340729	100288.839284616	88883.6530576909	232864.941577417	77665.5698317104	86489.0098551773	298617.223402817	159455.834320051	168076.777143882	219965.242904286	139898.117293454	219479.791798837	112417.507431032	111865.518313356	79272.1955475502	150662.343906153	218050.145541964
+121.0284	319.07	168496.228452638	173926.839112666	291116.516818723	93748.2509582158	84812.5760686467	141548.714754669	122419.634664257	157634.590503934	238809.354574977	116745.362710124	310634.608508661	9882.87981535308	164336.013009049	132681.149727869	44795.8835671897	29287.4990991835	57860.8332880096	118578.384984971	454837.4321374	306813.015781182	225102.177105063	228588.611834648	262445.798275911	46414.3902329781	56176.5556244049	156712.773914744	511342.096554354	338674.171331275	253405.956162418	403470.389741426	91085.4175292971	86818.7977064849	124425.513547127	150765.009217853	96146.7323410445	40830.8010438173	316448.249499837	189805.876013184	234989.74546682	98497.8070425145	148741.512815292	8910.16703226417
+121.0284	319.07	168496.228452638	173926.839112666	291116.516818723	93748.2509582158	84812.5760686467	141548.714754669	122419.634664257	157634.590503934	238809.354574977	116745.362710124	310634.608508661	9882.87981535308	164336.013009049	132681.149727869	44795.8835671897	29287.4990991835	57860.8332880096	118578.384984971	454837.4321374	306813.015781182	225102.177105063	228588.611834648	262445.798275911	46414.3902329781	56176.5556244049	156712.773914744	511342.096554354	338674.171331275	253405.956162418	403470.389741426	91085.4175292971	86818.7977064849	124425.513547127	150765.009217853	96146.7323410445	40830.8010438173	316448.249499837	189805.876013184	234989.74546682	98497.8070425145	148741.512815292	8910.16703226417
+121.0284	319.07	168496.228452638	173926.839112666	291116.516818723	93748.2509582158	84812.5760686467	141548.714754669	122419.634664257	157634.590503934	238809.354574977	116745.362710124	310634.608508661	9882.87981535308	164336.013009049	132681.149727869	44795.8835671897	29287.4990991835	57860.8332880096	118578.384984971	454837.4321374	306813.015781182	225102.177105063	228588.611834648	262445.798275911	46414.3902329781	56176.5556244049	156712.773914744	511342.096554354	338674.171331275	253405.956162418	403470.389741426	91085.4175292971	86818.7977064849	124425.513547127	150765.009217853	96146.7323410445	40830.8010438173	316448.249499837	189805.876013184	234989.74546682	98497.8070425145	148741.512815292	8910.16703226417
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diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/ecamam12_grp.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/test-data/ecamam12_grp.tsv	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,43 @@
+12C_Lys
+12C_Lys
+12C_Lys
+12C_Glu
+12C_Glu
+12C_Glu
+12C_Lys
+12C_Lys
+12C_Lys
+13C_Lys
+13C_Lys
+13C_Lys
+12C_Glu
+12C_Glu
+12C_Glu
+13C_Glu
+13C_Glu
+13C_Glu
+12C_Lys
+12C_Lys
+12C_Lys
+13C_Lys
+13C_Lys
+13C_Lys
+12C_Glu
+12C_Glu
+12C_Glu
+13C_Glu
+13C_Glu
+13C_Glu
+12C_Lys
+12C_Lys
+12C_Lys
+13C_Lys
+13C_Lys
+13C_Lys
+12C_Glu
+12C_Glu
+12C_Glu
+13C_Glu
+13C_Glu
+13C_Glu
+
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/ecamam12_tar.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/test-data/ecamam12_tar.tsv	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,7 @@
+name_compound	compound	charge	labelling	RT	RT_shift	chrom_width	mass_shift	initial_abundance
+[TAG_46_0+NH4]+	X49H94NO6	1	C	395	20	9	0.05	NA
+[TAG_46_1+NH4]+	X49H92NO6	1	C	388	20	9	0.05	NA
+[TAG_46_2+NH4]+	X49H90NO6	1	C	380	20	9	0.05	NA
+[TAG_48_0+NH4]+	X51H96NO6	1	C	403	20	9	0.05	NA
+[TAG_48_1+NH4]+	X51H94NO6	1	C	396	20	9	0.05	NA
+[TAG_48_2+NH4]+	X51H92NO6	1	C	385	20	9	0.05	NA
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diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/res/xcms_pattern.pdf
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diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/res/xcms_result.pdf
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diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/res/xcms_summary.xlsx
Binary file isolab/test-data/res/xcms_summary.xlsx has changed
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/res/xcms_summary_1.xlsx
Binary file isolab/test-data/res/xcms_summary_1.xlsx has changed
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/res/xcms_summary_grp.xlsx
Binary file isolab/test-data/res/xcms_summary_grp.xlsx has changed
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/res/xcms_summary_grp_1.xlsx
Binary file isolab/test-data/res/xcms_summary_grp_1.xlsx has changed
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/res/xcms_tar_res.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/test-data/res/xcms_tar_res.tsv	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,4 @@
+          name_compound	compound	charge	labelling	RT	RT_shift	chrom_width	mass_shift	initial_abundance
+            [PC_32_2+H]+	X40H77NO8P	1	C	285	20	7	0.05	NA
+            [PC_32_1+H]+	X40H79NO8P	1	C	360	20	10	0.05	NA
+            [PC_32_2+H]+	X42H81NO8P	1	C	370	20	13	0.05	NA
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/xcms.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/test-data/xcms.tsv	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,7660 @@
+mz	rt	C12_Sample_1	C12_Sample_2	C12_Sample_3	C12_Sample_4	C13_Sample_1	C13_Sample_2	C13_Sample_3	C13_Sample_4
+69.0614296617283	924.0013553223	284.464073046383	NA	NA	NA	NA	NA	NA	NA
+74.0727011179448	923.656590084089	NA	NA	NA	NA	331.438305125714	297.388078025726	285.646376710164	NA
+83.0756530487628	947.189400174154	NA	257.604382614333	NA	NA	NA	NA	NA	NA
+83.0735910965098	923.246898708071	NA	279.519771843507	NA	NA	NA	NA	NA	NA
+87.0323783521433	41.4034200911497	649.483932967305	741.9676456541	504.504348420549	804.620875274645	562.37666303785	516.153603934646	482.391601482546	506.641060000944
+89.0485430543951	33.7159314338919	1150.01212480098	857.503254338704	1280.96569019438	1135.99494331931	656.600002974422	1020.80499992939	751.101392466351	883.319810234421
+90.9654377728161	1078.06690515426	NA	NA	NA	NA	NA	NA	NA	1196.2782236856
+95.0744451721839	38.4139993141527	NA	NA	NA	NA	309.665813906345	NA	NA	NA
+97.0539551756477	37.1227380420488	1084.86162887808	NA	928.451514914632	NA	NA	NA	718.613876949162	NA
+98.9731035117273	1078.06690515426	NA	NA	NA	NA	NA	NA	NA	1618.06416193646
+101.050549924089	37.566929731583	NA	640.618229128212	NA	NA	NA	NA	501.802997052177	NA
+104.096019517121	35.4463063546509	3060.66281876175	2629.71087889145	2687.12252316195	2667.3322889254	1732.67612066679	1613.22100709397	1734.24570088901	1376.33392905942
+107.037455609314	727.434528996326	930.292140989487	738.058935626083	NA	NA	822.219259967688	1497.8484418251	1364.36867765616	1027.10294826967
+107.066200254923	37.5519619556063	NA	NA	NA	NA	NA	NA	632.781760503207	NA
+108.0730558664	33.3452354387509	NA	NA	NA	NA	465.20632242	NA	NA	NA
+109.093381054434	35.8417659653118	NA	NA	NA	NA	708.164670215117	775.018895696529	867.165470507894	NA
+109.101218887855	35.8299436467506	NA	NA	NA	NA	NA	NA	NA	681.909174641902
+113.046941720872	37.7830026214147	522.243367024186	857.138803202591	NA	444.568415796482	503.638978747788	622.522641199857	NA	692.742655893558
+115.060491674882	36.2731069695575	1105.98272352454	1116.81320422055	362.798867390421	891.498078386545	1072.573347902	830.370062485588	916.940736231226	1099.71734036019
+116.062285278015	33.2807406953041	326.109377259805	NA	585.155208671371	385.551592553869	NA	NA	NA	NA
+117.115216810807	440.263610932439	NA	NA	NA	NA	NA	NA	NA	394.126288800001
+119.074172536985	42.7009821488115	11350.5616204452	9301.84644763473	10092.468300782	8554.56149730114	11071.3750091565	12480.6309365347	12517.2569154798	12411.5863291627
+120.069027835256	34.7823780650496	NA	NA	324.802907145	291.714146081379	NA	NA	NA	NA
+120.077387599625	42.7039236256322	868.039454537685	688.744559218709	713.675931632835	648.899854827648	1065.10489059471	1139.40923720673	1077.76549067448	1102.29382685878
+121.076470268144	32.9262556766062	NA	NA	NA	NA	1118.13688873785	NA	NA	NA
+122.069522941242	918.9636999798	1337.70715670565	1333.85615497184	1356.39715320805	NA	1274.2665499447	1244.55083953336	1186.88907868924	1122.36649154135
+122.069759360733	938.148123066817	1457.72322940329	1250.98672553261	NA	NA	NA	1281.37487661431	NA	1347.43628519125
+122.061823559701	35.8476591276596	NA	NA	NA	1163.1741709445	NA	NA	920.382237592879	NA
+123.030877665484	38.0068805879492	NA	437.560772356982	NA	NA	NA	NA	NA	NA
+123.07338753026	37.1644505731807	1795.89801691677	NA	1910.83463302611	2117.55759571283	1794.17310327106	1903.80927400095	2022.89709718167	1792.59924927385
+125.042064687729	36.3055226367982	NA	NA	NA	NA	NA	394.364245847777	NA	NA
+125.119112982835	923.572401069138	886.839732531636	612.296839006039	790.379112383995	NA	NA	NA	NA	NA
+127.064860008354	33.7238570147928	NA	NA	NA	NA	NA	666.525353786269	NA	NA
+128.095204788393	37.1229299725349	NA	NA	NA	NA	483.269236652647	656.790041511338	776.917911638038	523.866282592326
+130.146107983973	37.1321567101225	950.15059469371	2256.64082996997	2374.36601744898	717.746834583397	1439.36778236378	1666.32383215453	755.462901912073	601.293802197823
+131.150617163026	37.1274550321453	NA	NA	175.110787864332	NA	NA	NA	NA	NA
+132.085166530401	33.7487900158384	NA	253.505125804755	NA	NA	NA	NA	NA	NA
+133.074355391949	33.7159314338919	1749.72861376267	1470.17829698609	1675.7213308258	1588.20441347836	963.655739760445	1212.6201739043	1225.39725501244	1630.26900482265
+134.10343292211	35.8275325107257	499.516686325902	620.29900029198	555.287207703614	486.71154023529	449.252827021202	440.769786715557	446.259477553262	420.747889204499
+134.149397432397	923.600578300173	NA	NA	NA	NA	495.225286107267	713.423127658018	728.433510338239	564.494405575997
+134.154947338486	946.557287290575	NA	NA	NA	NA	NA	449.183868034699	NA	334.081487141821
+135.068800833377	42.6716143009443	2920.35927990218	2292.70647577053	2435.2780693613	2816.55869307169	3114.98037221237	3654.38183497672	3791.66393131292	3289.49616566126
+137.045563825624	37.1644505731807	NA	NA	NA	NA	NA	371.151313493781	NA	NA
+137.070164906591	37.9869532510106	628.750643330853	729.244582806075	723.329189379135	759.418395510122	664.351285857732	NA	757.35656347603	768.70511415559
+138.079744273567	37.3384114719265	1248.06325958116	1530.51316162337	1459.72230904873	1346.66882459845	1362.83396895476	1265.60148190576	1168.89519380603	1491.27346546502
+140.131293546642	39.2767718975552	1689.31537872443	1933.40140060372	1985.53608231101	1968.22634741455	1840.2231896035	2536.28347971376	2180.20214166741	2252.11306318757
+145.090352693711	923.672620853103	937.524548699275	714.696462089458	542.725829927165	693.251026136189	NA	NA	NA	NA
+145.089353138819	946.928670648144	676.784301066972	482.2211694982	443.929040170112	NA	NA	NA	NA	NA
+145.089453568515	935.045507357067	351.742128919264	NA	348.159357962383	NA	NA	NA	NA	NA
+147.055496112808	42.2747037024966	NA	NA	NA	NA	373.344195184589	NA	445.988387535411	354.972269500042
+149.012154183717	57.2738273244698	NA	NA	NA	10549.2086693729	NA	NA	NA	NA
+149.084419650724	45.2704245891923	1540.87144145213	1586.76060426276	1288.57699556467	NA	NA	NA	NA	1415.36889016573
+151.085701609798	92.7766088315172	NA	NA	1080.04660681822	NA	NA	NA	NA	NA
+155.09130983025	37.5549132366332	NA	NA	NA	NA	NA	NA	NA	624.182083196099
+156.125502474102	36.7197509590574	NA	NA	607.334539085661	NA	697.465267527474	712.523148833325	654.745594612555	NA
+156.12710542831	923.468018305212	NA	NA	NA	NA	NA	454.023484318479	NA	598.982112463426
+157.158237576865	39.7056563875478	18413.8066641528	16463.2120114743	19478.0765864493	18099.8878797062	15949.4963126863	22425.5097121613	21650.5817459519	24001.799884276
+158.160901225731	39.7043446818142	1629.44452572594	1781.99088450081	1722.31060817049	1755.58117772063	1728.98778630909	2647.26311882777	1868.27320260356	1964.78714566032
+158.943936776551	1077.66724021465	599.992572512065	NA	NA	588.842352397959	NA	NA	NA	489.495896932271
+158.946088462609	1046.6882207107	NA	NA	NA	NA	NA	559.35006705325	610.640455830577	NA
+158.944935842257	1071.4223425127	NA	NA	NA	546.035269242712	NA	NA	NA	NA
+158.945437345914	1018.62926596542	NA	NA	NA	NA	NA	476.602704396904	NA	NA
+159.071925341291	33.9427625523641	870.373346627367	885.316143192978	891.1073469828	628.589836208257	343.785624447442	756.98138980894	528.381803444853	649.288516241324
+160.158038359112	438.076295642397	NA	NA	NA	NA	NA	561.159710946877	429.31876993073	NA
+163.11448660298	39.0409311361418	482.323809251709	NA	550.057211104393	NA	NA	NA	NA	NA
+166.07096088566	33.5110912800652	596.884791742413	636.142349939922	NA	NA	NA	NA	NA	NA
+167.058534389946	728.074708140333	2549.83599362207	2185.03355412555	2915.08295276437	2241.87696602492	2664.12965800424	4093.84444969912	3276.22882503843	2651.42875093525
+167.082920949669	34.1377677293759	NA	1044.66853253894	1182.99465690253	929.017880632751	806.753505274597	NA	NA	1094.91710509861
+169.074451624565	34.7856934761842	1889.60231944051	1821.69035612749	1604.96606610156	1458.15112522374	1719.93533715217	1591.75887804513	1431.12714059941	1642.46733127687
+171.173721750617	41.4163813931983	635.220033434156	460.596516332695	764.222804434901	709.316166520126	598.212268770883	880.111100512067	899.16347274806	779.278548394189
+172.160249722325	46.0890467383094	NA	NA	NA	NA	NA	NA	333.766010176364	NA
+174.136632475345	36.4787847016201	1168.23607601662	1110.88869669397	961.199274055125	1104.64362684712	965.432392275161	1336.29921665712	1622.13722836256	1131.07762956925
+174.980498975038	1078.1554845293	2159.45974254499	NA	NA	NA	NA	NA	2755.87633339883	NA
+177.100814435231	33.7121194324178	1289.12593660711	742.523823969081	967.43804131376	798.547787533286	NA	611.804769993421	591.430977744847	653.260678631672
+177.153821579225	437.486812948997	462.603939942766	NA	NA	NA	NA	NA	NA	NA
+179.023456504254	36.298446116303	280.571356934154	382.348528606225	384.896205722263	NA	241.601089283208	288.044770015802	NA	NA
+179.075501354369	37.1227380420488	NA	NA	NA	664.834223635892	NA	NA	694.218005914776	706.229264167285
+181.078214686475	37.5648670664464	NA	NA	NA	829.027022549403	NA	NA	NA	NA
+182.178669015742	40.1346343743166	589.729151366561	NA	574.116529339089	476.555300187559	663.40784241622	701.902680750335	572.311783974827	690.760606998053
+183.089140490223	35.6373465799196	NA	NA	858.07389669472	NA	NA	1055.65561244997	965.663120299339	985.506144756429
+184.06219369103	282.857139283005	4243.6920329297	2643.90598727788	3588.78489146128	3481.87856337423	NA	NA	NA	NA
+184.06203589754	370.007167112415	2760.1292048584	2019.24596781565	2307.18702022341	2129.24337377461	NA	NA	NA	NA
+184.061114998455	358.378695822012	1848.81959711075	1212.60300729824	1245.69814664859	1189.29099561255	NA	NA	NA	NA
+184.061880068063	474.740283463065	1511.30851548084	NA	NA	NA	NA	NA	NA	NA
+184.062753832556	71.8023122266325	742.557494101283	NA	NA	NA	NA	NA	NA	NA
+184.158013911698	39.2716210610514	2062.15489433564	1604.41991268825	1460.24298252388	1688.76723968929	2073.50017774533	1656.4096229372	3281.97959438394	2297.05656143143
+185.119238985002	37.9969169194799	1450.73109069506	1212.90285083848	1601.53704021363	1447.59888321519	1380.64432598084	1870.51862685312	1819.51121802985	1676.18805799508
+186.058390989861	722.730213673765	NA	NA	NA	1068.54966944785	2054.49540828058	NA	NA	NA
+186.059468139527	766.63030335398	NA	NA	NA	922.792264734382	NA	NA	NA	NA
+186.057985334573	133.408901685674	740.834232150532	NA	894.406100925978	NA	NA	NA	NA	NA
+186.060165116552	10.190254937473	585.75001341542	NA	NA	NA	NA	NA	NA	NA
+186.059735590383	206.525605810526	911.459924945113	NA	NA	NA	NA	NA	NA	NA
+186.05670225508	23.0397133098442	NA	NA	NA	1012.42968127392	NA	NA	NA	NA
+186.058681366586	468.545200963146	NA	NA	NA	NA	NA	685.491765498046	NA	NA
+186.058241912889	814.179953752922	NA	NA	NA	NA	NA	NA	NA	1234.93382481373
+186.060299821616	782.076924350052	NA	NA	857.435354123217	NA	NA	NA	NA	NA
+186.055935992727	628.175998088689	NA	1129.55730720091	NA	NA	NA	NA	NA	NA
+186.057837924577	851.323536218561	NA	1494.67913217189	NA	NA	NA	NA	NA	NA
+186.058205187411	889.770984491457	900.970173511374	NA	NA	NA	NA	NA	NA	NA
+186.057805298122	123.350235901706	1157.11550774854	NA	NA	NA	1469.90399755997	NA	NA	NA
+186.061017585407	541.736575667509	NA	1107.78799490041	NA	NA	NA	NA	NA	NA
+186.0579102096	4.57913072430196	NA	NA	NA	NA	NA	NA	NA	802.867433259081
+186.061287287653	432.432205966225	NA	NA	NA	NA	NA	NA	809.81899744909	NA
+186.058169678825	770.505349236161	NA	NA	2364.63184008828	NA	NA	NA	NA	NA
+186.061308432998	1001.61378857407	NA	NA	NA	843.439756171138	NA	NA	NA	NA
+186.056064193711	313.560532482467	NA	NA	NA	NA	NA	NA	NA	889.101975970975
+186.057366907213	380.803505847208	NA	NA	NA	NA	NA	953.107799250585	NA	NA
+186.059547823164	916.422121320673	NA	NA	NA	NA	NA	NA	NA	1095.36957103129
+186.061207752531	411.19534906051	NA	NA	NA	NA	NA	737.190397860356	NA	NA
+186.059638844704	112.459296904593	NA	NA	NA	NA	NA	725.495923087238	NA	NA
+186.058832705038	427.625124958776	629.702185366479	NA	NA	NA	NA	NA	NA	NA
+186.05839092374	417.892601098852	NA	NA	NA	1228.88034198399	NA	NA	NA	NA
+186.056265635601	141.111865818392	1681.3937879695	NA	NA	NA	NA	NA	NA	NA
+186.05560772419	391.680743245469	1421.85724129698	NA	NA	NA	NA	NA	NA	NA
+186.056959631028	978.217326041654	NA	NA	1796.73456360857	NA	NA	NA	NA	NA
+186.057063563639	107.74339177678	769.723776463915	NA	NA	NA	NA	NA	NA	NA
+186.058051316847	527.138959858844	NA	NA	NA	NA	NA	NA	NA	1048.54238257551
+186.056796372616	679.888581361622	NA	NA	NA	NA	NA	NA	1532.28513076061	NA
+186.055859046769	663.238723024278	NA	NA	NA	NA	NA	NA	1222.53504623622	NA
+186.055515782322	371.26368734072	NA	NA	NA	1291.26304525196	NA	NA	NA	NA
+186.056697981185	963.08879786216	NA	NA	NA	1861.49416680906	NA	NA	NA	NA
+186.060347340747	1045.13057277723	975.214044992154	NA	NA	NA	NA	NA	NA	NA
+186.062738376922	825.243807430962	760.598426595065	1030.71165007359	NA	770.487279713391	NA	NA	NA	NA
+186.060550113093	275.053374317614	NA	NA	868.174071556257	NA	NA	1570.19103034653	986.521361790496	NA
+186.071485979433	830.622038616734	NA	NA	NA	NA	NA	708.016845265865	NA	574.19057924428
+186.060321706885	248.085521679438	NA	NA	1610.73675919521	NA	NA	767.544706678417	NA	1335.7010429402
+186.060247720358	579.488954015829	667.473143737525	1231.01856415029	NA	NA	NA	NA	NA	NA
+186.062863095402	454.327351162659	NA	NA	NA	665.841667435543	NA	1435.75192936978	NA	NA
+186.064800379133	668.847312096345	600.664237039886	NA	NA	687.856284670585	NA	NA	NA	NA
+186.060811375106	944.863018024055	NA	NA	NA	1139.66238028987	NA	NA	NA	753.576502215589
+186.059961435674	908.465294621957	1060.54827762544	NA	1136.59848609379	NA	NA	NA	NA	NA
+186.064085045196	708.488958803139	622.447944906464	NA	NA	NA	NA	814.904330343756	NA	NA
+186.064594456709	633.432580623145	NA	NA	NA	939.030101351564	NA	763.964431105472	NA	NA
+186.060176551588	1021.68954093188	884.654175015693	NA	NA	990.977251606881	NA	NA	NA	NA
+186.060152546069	793.805664471151	NA	NA	NA	1236.20826988829	NA	882.345622118635	NA	NA
+186.061924181552	231.360901863835	708.20011622199	NA	NA	NA	NA	1129.66719921123	NA	NA
+186.073547222173	839.403553738593	NA	NA	NA	NA	NA	624.904725780039	NA	NA
+186.062121918394	151.605258707425	NA	NA	NA	1237.08262404843	NA	NA	NA	703.060782729716
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+919.936303911928	947.154510035247	NA	NA	NA	NA	1490.34337983157	1353.84222259044	1024.77140220312	1308.40629164097
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+920.765754524177	779.577276533452	560.867323676959	511.956935813778	589.69337177108	587.850522728967	NA	615.56613975515	436.616364737333	399.509769817972
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+921.717367067294	667.060174301711	2006.19792771036	1582.1503058076	2311.52164487925	1944.04538032094	1247.17281255212	1207.56796792687	914.555703027782	1775.06292749588
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+921.887262946409	996.446531088451	2305.78166743685	1544.08574410843	1647.52615122873	1404.71974663446	NA	NA	NA	NA
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+935.90307321763	1003.26259653177	20570.1553837235	13938.5019497898	17226.8199187548	15995.4483586013	NA	NA	NA	NA
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+1017.90274670286	937.935958536535	1067.43475486816	877.424078027678	808.01462002985	750.911700687023	1594.73045726851	1788.53147333019	1542.47408795018	1724.66169464069
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+1018.90402916962	937.989694137642	641.954086649015	715.6968613934	623.751050366239	684.107648620736	1017.44172870953	1350.87980195604	1280.5517928999	1369.91015816817
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+1040.09272430597	1010.26184534978	NA	NA	NA	NA	1240.4513060684	1343.07771376821	873.842617739368	1251.91082624975
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+1040.92993625371	1041.69290344279	736.047200613454	632.223062973675	610.448375317652	542.199415284386	NA	NA	NA	NA
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+1138.78368458191	293.420401292901	1430.8928726488	1148.90838711758	1479.83591540001	1250.6176786259	459.633924333547	564.4465041211	703.849811360337	436.163047158379
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+1404.54130543216	949.245183362444	NA	NA	NA	NA	1896.21233606064	3151.75923068551	2527.39362572197	1903.7668482015
+1405.02636253194	885.674151312869	1363.31715681227	NA	1114.81893336432	827.715185398506	NA	NA	NA	NA
+1405.0365672535	877.529203960868	445.50368748148	NA	506.494624269831	443.656086838623	NA	NA	NA	NA
+1405.03939019847	886.001134646218	NA	880.268516365334	NA	NA	NA	NA	NA	NA
+1405.29709544024	961.446772705895	578.335512742835	950.842425708951	808.810000987596	922.775422922518	NA	NA	NA	NA
+1405.38329795022	983.059786867677	233.961733929603	NA	NA	NA	NA	NA	NA	NA
+1405.54961460789	949.674492434942	NA	NA	NA	NA	3766.2429635183	3358.51604802219	4218.61846964217	3455.36210895486
+1405.54897801368	942.868189653768	NA	NA	NA	NA	1754.07449441342	2131.00508883842	1602.92748214459	1597.25317081262
+1406.02727591317	877.387644645563	478.358621911167	318.955133180634	NA	NA	NA	NA	NA	NA
+1406.20463961997	849.819321371229	NA	NA	NA	NA	330.825952755094	NA	NA	379.661119564136
+1406.22577106227	849.379162804844	NA	NA	NA	NA	NA	NA	408.245567215628	NA
+1406.30648787857	961.446772705895	422.519950048763	398.631178888902	528.817905503046	361.22649180556	NA	NA	NA	NA
+1406.55490453294	950.583413555895	NA	NA	NA	NA	4249.56671557037	3667.99292428419	3822.13922408439	3201.20455750609
+1407.20107247512	849.941052115306	NA	NA	NA	NA	545.503041370097	939.137318325643	870.665901604495	1021.20912976073
+1407.56041427038	950.531598176868	NA	NA	NA	NA	3703.38893567759	4647.2027473142	4075.89448918888	3017.28014145004
+1408.20777754096	849.646709291069	NA	NA	NA	NA	868.181127316702	1356.01180167081	1055.05393643516	1226.19155442603
+1408.32605422868	983.239945074381	NA	251.139450061233	232.117203465088	NA	NA	NA	NA	NA
+1408.47909822948	943.210525638756	NA	NA	NA	NA	478.223348937828	NA	NA	NA
+1408.48914206034	948.440551001313	NA	NA	NA	NA	742.54955686577	1343.2050590458	678.288003920457	1520.49136852199
+1408.50513444354	934.419784565456	NA	NA	NA	NA	NA	NA	NA	290.863967763026
+1409.33019617379	982.939003933114	234.548533110935	226.138168724078	236.732642066712	NA	NA	NA	NA	NA
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+1409.49901705356	949.324034340372	NA	NA	NA	NA	805.711055917974	833.71253835149	898.764637498876	697.097112644792
+1410.33884911514	982.630598100637	251.096411521365	NA	NA	NA	NA	NA	NA	NA
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+1410.50597360421	942.868189653768	NA	NA	NA	NA	701.702141250009	1148.82355016637	532.451812930682	1198.18742726211
+1411.51167770687	950.626895701329	NA	NA	NA	NA	2196.50917144398	1660.64885912436	1757.41633564213	1717.21100124117
+1411.94139151291	868.860325854459	555.946819391324	520.568987376765	440.503578700009	500.296638517764	NA	NA	NA	NA
+1412.5093927376	951.030113249892	NA	NA	NA	NA	1653.56549506233	1813.35351086683	NA	1691.58984298672
+1412.52341519816	950.995022444461	NA	NA	NA	NA	NA	NA	1730.02076232233	NA
+1412.93968562891	868.996272226458	465.642154160552	NA	405.545308633404	411.854877694445	NA	NA	NA	NA
+1413.94205140882	869.760548520183	NA	NA	NA	296.498084786235	NA	NA	NA	NA
+1415.1002142416	869.681970119916	359.331836635058	NA	NA	NA	NA	NA	NA	NA
+1415.13879302171	869.358417197196	NA	NA	NA	NA	NA	NA	NA	398.578653528343
+1415.54870837814	950.65260719332	NA	NA	NA	NA	442.498292288971	NA	621.829720265629	651.760743829109
+1415.55584727049	950.601184209339	NA	NA	NA	NA	NA	719.438063295507	NA	NA
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+1416.13659042093	869.351181979725	NA	552.020136775352	367.115569435417	NA	NA	594.873852132568	NA	NA
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+1416.54380281712	950.65260719332	NA	NA	NA	NA	1611.14662095424	NA	1311.69271518751	1560.38042929501
+1416.55790664291	951.030113249892	NA	NA	NA	NA	NA	1803.62164590574	NA	NA
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+1417.20267262682	850.846749554791	NA	NA	NA	NA	317.797127480899	NA	NA	NA
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+1417.55204506475	951.012567847177	NA	NA	NA	NA	2564.52805072325	3247.86448389286	2618.35723326564	2784.06813022125
+1417.94583640361	868.895323258615	744.022943801871	579.192728146118	529.106565928937	NA	NA	NA	NA	NA
+1418.04448320036	300.405531256414	317.0039845442	NA	NA	241.596282593176	NA	NA	NA	NA
+1418.19789393561	851.360620873733	NA	NA	NA	NA	660.958207884238	1356.98981846958	891.592057344052	1067.34888582977
+1418.54096466244	944.495986101875	NA	NA	NA	NA	889.112933430159	1479.06888855002	652.097407901802	NA
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+1418.55145377298	944.227367738301	NA	NA	NA	NA	NA	NA	NA	1207.3992660822
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+1419.04697307132	885.62349724868	46869.121542529	35754.2695344206	40273.1423852378	37112.0054594722	NA	NA	NA	NA
+1419.06235746796	893.122949062088	NA	NA	1768.64042763049	968.142251138591	NA	NA	NA	NA
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+1420.05075925695	885.62349724868	41783.0559280043	29693.8284405266	33380.9058794482	31092.9626230465	NA	NA	NA	NA
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+1420.56471877132	942.219948959396	NA	NA	NA	NA	499.861212644535	727.982808447753	593.678367839978	655.338543312651
+1420.58207914477	962.15649538092	NA	NA	NA	NA	473.285529117189	610.250913894646	552.063515145301	601.065164258525
+1421.0522920763	885.571796834767	16410.0848039948	13122.1335143438	13967.8914034259	12145.4199798674	NA	NA	NA	NA
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+1422.05487307738	885.571796834767	4458.30201954444	3125.40050529973	3786.3241653973	3198.04275745022	NA	NA	NA	NA
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+1423.05519793983	885.62349724868	1167.08466314698	987.009595722873	1124.50169188247	811.952994960363	NA	NA	NA	NA
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+1430.05192062359	902.244465602808	4361.4677346137	2574.62708684922	3224.31386217607	3845.77749745306	NA	NA	NA	NA
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+1440.54221344153	950.789187094026	NA	NA	NA	NA	2303.1895842545	2338.07981710953	2351.33524288402	1919.51912586975
+1440.98109380233	886.386179624577	502.216397537237	493.791924385885	394.111128826616	410.809918617253	NA	NA	NA	NA
+1441.18397052839	851.574636485366	NA	NA	NA	NA	824.564035522469	1192.35673069153	1134.85181125123	1592.20513023295
+1441.54885900022	961.749670480126	NA	NA	NA	NA	NA	NA	339.840099162101	291.336121382092
+1442.20515799503	867.101616818767	NA	NA	NA	NA	NA	382.667717908677	299.957888757239	NA
+1442.55559105988	962.167722648103	NA	NA	NA	NA	488.864209444604	345.155733645543	NA	355.201533103742
+1442.56760735064	962.145268113738	NA	NA	NA	NA	NA	NA	374.558161845396	NA
+1443.19286956808	867.547872420744	NA	NA	NA	NA	336.964024828229	639.710798943612	480.81690252203	NA
+1443.21665757816	867.215983316873	NA	NA	NA	NA	NA	NA	NA	415.461463819008
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+1443.56378069139	394.641141255386	315.218105985047	NA	NA	NA	NA	NA	NA	NA
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+1444.27562760501	910.292029554135	307.588847407924	NA	NA	NA	NA	NA	NA	NA
+1444.56900853416	962.618305905567	NA	NA	NA	NA	522.31091005787	506.311277942292	437.520762389964	508.643469841417
+1445.21977508856	868.4978467279	NA	NA	NA	NA	NA	311.188952067735	NA	271.704498565205
+1445.97754719574	886.009015301086	612.792242675788	NA	548.401355334286	NA	NA	NA	NA	NA
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+1446.23037232118	868.6665746575	NA	NA	NA	NA	541.11769648637	753.93940755601	575.009077286388	675.286639596485
+1446.29345882927	917.679373126664	480.733977386469	455.839595143575	629.324943250885	NA	NA	NA	NA	NA
+1446.36450384575	849.609237289066	NA	392.981952885528	465.866675003435	431.4496202871	NA	NA	NA	NA
+1446.39713922416	849.557130945553	458.214024663288	NA	NA	NA	NA	NA	NA	NA
+1447.07942796982	902.287631291306	19826.5783249914	15289.7472649387	17702.0700263008	15857.3075445946	NA	NA	NA	NA
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+1447.25995749766	300.344462736836	NA	NA	NA	NA	NA	672.101122734202	282.504999427243	418.180321782688
+1447.2890540178	918.161441583086	596.131088287347	586.417942138678	580.513967487702	447.971629501347	NA	NA	NA	NA
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+1447.37900306234	849.375886024931	498.581682151472	346.249807669818	386.094721287748	396.254815154193	NA	NA	NA	NA
+1447.60490134298	960.822851906529	NA	NA	NA	NA	446.965969165533	334.505455789774	519.201378854052	368.446014146273
+1448.08168836064	902.238488634127	17981.8703296334	14543.7962413637	14196.8638668236	12696.0048716236	NA	NA	NA	NA
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+1448.25373032002	300.760060515426	NA	NA	NA	NA	1447.20334293477	2179.3611012813	1312.02023788162	1499.71614585451
+1448.29413860043	918.107155379578	NA	434.647384616159	NA	NA	NA	NA	NA	NA
+1448.30199449207	928.387033359685	862.938090937323	823.8307872176	864.912851541658	1027.90500134764	NA	NA	NA	NA
+1448.3738330064	849.194641104309	259.027688818525	259.280986881663	NA	315.985351377607	NA	NA	NA	NA
+1448.60526338101	961.500396266575	NA	NA	NA	NA	660.072701380385	960.528234710814	866.965031125478	839.494045139812
+1449.08329255863	902.079645301526	7372.67770932766	6043.59856322303	6203.19622790132	5393.39193225091	NA	NA	NA	NA
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+1449.30751469502	927.958900132503	1048.26245275064	943.153831634529	938.219952459579	700.689562786401	NA	NA	NA	NA
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+1450.08955349228	902.030303593676	2608.79082833859	1694.62391226399	1783.81755400991	1712.91187068329	NA	NA	NA	NA
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+1450.31329907639	927.958900132503	593.093346279723	511.455665971188	490.862024382007	487.568125860923	NA	NA	NA	NA
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+1451.09178348841	902.128787958705	667.43131492614	548.247760551827	530.226579836505	364.102058078907	NA	NA	NA	NA
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+1451.32980462635	928.386093850458	242.368212349732	NA	241.34137085627	241.137055987512	NA	NA	NA	NA
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+1451.6200665794	961.513364604429	NA	NA	NA	NA	281.299007652791	391.468323299223	398.821075627542	335.386872659447
+1452.03809319527	902.343416158914	1979.07304604968	1613.07135340879	1648.45833526062	1758.56781482351	NA	NA	NA	NA
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+1452.61371309508	961.535832377722	NA	NA	NA	NA	375.478552428091	452.612823049067	346.155577004007	307.552526158012
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+1562.35966288087	283.188599724156	NA	NA	NA	NA	1914.39333059669	2765.11717174213	1345.32233434196	2711.25728344524
+1563.1001994431	411.078158610834	NA	NA	599.496683735361	NA	NA	NA	NA	NA
+1563.37854570307	282.495108820753	NA	NA	NA	NA	285.131703078063	317.055798545455	NA	NA
+1564.3690861655	358.98500386353	NA	NA	NA	NA	NA	222.773933535271	NA	NA
+1564.70387032791	213.397768287218	NA	NA	270.080862372015	NA	NA	NA	NA	NA
+1565.36862305371	358.94852061962	NA	NA	NA	NA	NA	NA	NA	225.209294242968
+1565.39567155171	358.892603642523	NA	NA	NA	NA	317.23447466081	473.259101169533	NA	NA
+1565.66710934782	825.526669577321	NA	NA	NA	NA	NA	309.861602535006	210.711901939016	NA
+1566.39864184336	358.800203421516	NA	NA	NA	NA	299.638037814416	453.376049032086	262.345569077109	NA
+1566.64172307721	825.697157274892	NA	NA	NA	NA	NA	NA	NA	245.959836176404
+1567.41783247901	898.001937881324	1080.26177155723	735.145517468416	1016.62122057859	733.480307529796	NA	NA	NA	NA
+1567.60904633872	920.618804993635	NA	NA	NA	NA	NA	281.999541680335	294.051907402509	NA
+1567.62830003352	928.335886970965	NA	NA	NA	NA	391.974415232086	271.203364000005	300.566396224126	314.120339267536
+1568.41679588127	898.008468456768	1158.48698218912	808.423382155085	865.164624385152	832.132774002825	NA	NA	NA	NA
+1568.63880677011	928.338659753309	NA	NA	NA	NA	829.810451849395	736.988988978081	767.272815871028	646.936296026649
+1569.36306983211	281.91278414575	NA	NA	NA	NA	NA	462.513741360918	NA	NA
+1569.40032097352	898.10599722991	NA	NA	456.50761352796	NA	NA	NA	NA	NA
+1569.42338674741	897.997375407075	741.868996493994	487.755370755254	NA	394.40441282608	NA	NA	NA	NA
+1569.62799042199	368.719479242305	NA	260.95541598	NA	NA	NA	NA	NA	NA
+1569.64132744971	928.279272142908	NA	NA	NA	NA	1252.08179318933	1312.69326669792	1241.01959166472	1298.87800561679
+1570.14027400958	368.947997089342	624.090374044664	NA	NA	NA	NA	NA	NA	NA
+1570.34973276367	282.985258926171	NA	NA	NA	NA	NA	488.282039148586	319.819095311636	NA
+1570.42337434022	368.32439618391	NA	NA	NA	NA	NA	656.30164465349	387.52193417386	600.232667849922
+1570.44059673613	897.677763023069	NA	262.49265604501	314.061448349655	215.091814046487	NA	NA	NA	NA
+1570.63906611683	928.335886970965	NA	NA	NA	NA	1498.89119684116	1341.24717329745	1173.92993385796	1358.53489974411
+1570.76297772764	874.918271730162	NA	NA	NA	NA	NA	292.88262663676	NA	NA
+1571.42508191568	367.404790498102	NA	NA	NA	NA	914.011662621596	1179.18570413415	769.457820162356	839.553019980423
+1571.44985432825	918.102277686064	458.235193999038	346.619485469858	346.775247549318	242.335914639059	NA	NA	NA	NA
+1571.74565840628	874.725644614985	NA	NA	NA	NA	NA	NA	228.450349990869	NA
+1571.76396717898	874.500817253315	NA	NA	NA	NA	403.651168930067	302.401914327873	NA	330.384177269167
+1572.3738171334	897.62745848618	1941.3712569727	1545.99321228413	1714.02987912057	1516.07396236819	NA	NA	NA	NA
+1572.42697307114	367.919761502637	NA	NA	NA	NA	886.247808739601	1331.55047261182	563.226034769202	1104.78069221744
+1572.45843026027	917.895105793616	443.372761812858	NA	367.707275153619	NA	NA	NA	NA	NA
+1572.7639355205	874.918271730162	NA	NA	NA	NA	NA	387.90065297604	NA	NA
+1572.79359674393	874.500817253315	NA	NA	NA	NA	308.706932706144	NA	286.742242496528	293.336881311623
+1573.37857193165	897.572730347073	1802.79768493036	1638.6300179007	1925.115794093	1758.72605645744	NA	NA	NA	NA
+1573.47156021168	917.895105793616	269.070482181814	NA	219.83945331182	NA	NA	NA	NA	NA
+1574.37780520965	897.525645753793	994.342781737265	1036.69545715555	1229.51588312111	764.460753217394	NA	NA	NA	NA
+1575.38149086482	897.837569215072	457.411657167604	331.806517885807	662.978875276767	374.475202584087	NA	NA	NA	NA
+1575.45240860722	972.208612177187	NA	NA	294.527943918855	NA	NA	NA	NA	NA
+1576.26583948653	627.589007559855	417.209407947559	NA	NA	NA	NA	NA	NA	NA
+1576.41020397567	917.357889018313	217.758830642137	NA	270.851593149072	258.489182827327	NA	NA	NA	NA
+1577.26595999954	626.731531962654	486.366418348917	NA	NA	NA	NA	NA	NA	NA
+1577.41280984427	917.239799794848	284.520945599998	288.24813559889	NA	202.349201655602	NA	NA	NA	NA
+1578.62227833869	922.548088903474	NA	NA	NA	NA	425.749434115159	357.611588122857	273.24604700859	265.636450675052
+1579.62791303747	922.555059912289	NA	NA	NA	NA	939.574233125142	951.845690889857	744.681318466642	720.278538924913
+1580.62141516528	922.277978784492	NA	NA	NA	NA	1594.35483906348	1716.73355876575	1602.83703150796	1414.21881262445
+1581.60657276218	874.918271730162	NA	NA	NA	NA	NA	278.08548666666	NA	NA
+1581.62867163874	922.397015052735	NA	NA	NA	NA	1385.04288815806	1538.92748657199	1157.622503262	1645.35796814241
+1583.37602565683	369.229964101056	NA	NA	NA	NA	NA	280.284492656397	NA	NA
+1583.65654806313	935.67806233322	NA	NA	NA	NA	377.12951651974	420.206382628593	357.502680364316	336.96791211182
+1584.65885907126	935.594753814795	NA	NA	NA	NA	726.530329732295	597.195095642432	395.347719222684	614.305713955084
+1585.65495853566	935.623798428378	NA	NA	NA	NA	890.771456232171	605.937412293094	554.724356669042	573.784422205521
+1586.67371002781	940.323484043463	NA	NA	NA	NA	NA	NA	278.497866486669	285.198525785101
+1587.65146865638	940.479197204194	NA	NA	NA	NA	298.165147199995	257.092719825435	NA	NA
+1591.23146912509	854.751262010859	515.25416360218	463.5349575874	NA	NA	NA	716.844629038008	NA	NA
+1591.26177869342	855.218074318247	NA	NA	NA	NA	440.640305715137	NA	244.233191940743	757.884851821711
+1591.84847302325	283.198421206056	NA	NA	NA	NA	NA	284.956097886312	NA	NA
+1592.25216271162	855.091615214122	NA	553.962697560977	NA	NA	NA	692.177531593264	554.224630432135	589.35901794624
+1592.33934886345	283.127589746623	NA	NA	NA	NA	361.527439165244	NA	NA	422.215392647733
+1592.84095291617	283.200025764186	NA	NA	NA	NA	NA	294.521321937906	347.791682679562	NA
+1593.23208252812	854.098077954123	281.516932665914	NA	NA	NA	NA	350.923924967814	NA	NA
+1593.43342319978	898.430059547952	2849.79867109324	1662.49445661797	2077.9189791785	1771.28237756954	NA	NA	NA	NA
+1594.43336187492	898.425352544577	2373.70897895503	NA	2070.17467803807	1941.21118614595	NA	NA	NA	NA
+1594.44272457488	898.434766551328	NA	2134.55535605618	NA	NA	NA	NA	NA	NA
+1595.43597907798	898.430059547952	1606.98803815757	1178.05329288589	976.028673772479	1183.19839554331	NA	NA	NA	NA
+1595.44251893369	368.372559735592	NA	NA	NA	NA	NA	474.429355489843	NA	NA
+1596.36704688394	887.629322005834	533.288124075514	NA	233.679474695212	258.883626965898	NA	NA	NA	NA
+1596.44085550072	898.430059547952	605.53838539776	433.389040044818	450.17553066196	406.658195147902	NA	NA	NA	NA
+1596.4413979	369.418956257136	NA	NA	NA	NA	703.286938712623	922.04995229998	573.722469604382	935.399219930759
+1596.44968942848	908.667210105961	438.491506682379	NA	274.850438015635	321.681599881382	NA	NA	NA	NA
+1597.366058886	887.551108764824	NA	NA	380.554531530464	235.187431200658	NA	NA	NA	NA
+1597.38286887479	887.629322005834	462.828562416179	NA	NA	NA	NA	NA	NA	NA
+1597.44256849834	369.33361402866	NA	NA	NA	NA	2626.99286708537	3711.66392585078	2038.10973106114	2776.43580410662
+1597.46544134733	918.269482443309	1577.53545049773	1161.59510402016	1512.71892425916	1246.85198234584	NA	NA	NA	NA
+1597.65434140617	929.13678737932	NA	NA	NA	NA	283.733678470168	NA	242.374439920535	NA
+1597.67265193927	946.639793930865	NA	NA	NA	NA	259.635447999997	NA	NA	NA
+1598.39221439215	898.001937881324	3714.25543225911	2817.7410643466	3394.00204904644	3230.07564545864	NA	NA	NA	NA
+1598.44436042045	369.540587159207	NA	NA	NA	NA	9283.51980707398	13546.059968993	6261.43381858238	9014.23086053702
+1598.47230961291	918.269482443309	1432.50699568182	1299.88180424882	1799.79835930607	1180.29815282742	NA	NA	NA	NA
+1598.66791221013	946.725805764103	NA	NA	NA	NA	534.057048981899	577.620387682436	597.442866908659	727.598341191572
+1599.39374366263	897.954157545351	4496.03514490059	4266.14122756962	3769.15760083216	2868.16565868578	NA	NA	NA	NA
+1599.44814632232	369.540587159207	NA	NA	NA	NA	21416.3886445743	33313.5445253954	17013.9908615925	23177.7344276798
+1599.47804995419	918.161441583086	1029.95508840623	836.364865495349	928.697188707205	621.907494322843	NA	NA	NA	NA
+1599.6662988134	946.932275130661	NA	NA	NA	NA	994.28947181806	931.657707555032	887.234470805556	957.637964854844
+1600.38956364838	898.001937881324	2383.01052136791	1913.55479496734	2207.7341731151	1530.58817159475	NA	NA	NA	NA
+1600.40654889634	908.630816142398	894.045956594982	643.150167896151	553.024226386972	368.406419465597	NA	NA	NA	NA
+1600.45161964823	369.540587159207	NA	NA	NA	NA	24709.2701847379	37966.3634538797	18252.0321775301	27295.2484393735
+1600.48829798504	918.269482443309	427.448326294331	428.76612583541	488.345135560552	423.036607220171	NA	NA	NA	NA
+1600.67325250514	946.725805764103	NA	NA	NA	NA	1159.55275144943	1052.26811560573	1011.06791142289	984.646122628555
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/xcms_grp.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/test-data/xcms_grp.tsv	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,8 @@
+C12
+C12
+C12
+C12
+C13
+C13
+C13
+C13
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/xcms_tar.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/test-data/xcms_tar.tsv	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,10 @@
+name_compound	compound	charge	labelling	RT	RT_shift	chrom_width	mass_shift	initial_abundance
+[PC_32_2+H]+	X40H77NO8P	1	C	285	20	7	0.05	NA
+[PC_32_1+H]+	X40H79NO8P	1	C	360	20	10	0.05	NA
+[PC_34_2+H]+	X42H81NO8P	1	C	370	30	13	0.05	NA
+[PC_34_1+H]+	X42H83NO8P	1	C	474	30	16	0.05	NA
+[TAG_48_3+NH4]+	X51H96NO6	1	C	900	20	9	0.05	NA
+[TAG_48_2+NH4]+	X51H98NO6	1	C	920	20	9	0.05	NA
+[TAG_50_3+NH4]+	X53H100NO6	1	C	921	20	9	0.05	NA
+[TAG_50_2+NH4]+	X53H102NO6	1	C	939	20	8	0.05	NA
+[TAG_52_2+NH4]+	X55H106NO6	1	C	957	20	8	0.05	NA
diff -r 678d1e95d448 -r 63b35931859a isolab/test-data/xcms_tar_1.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/isolab/test-data/xcms_tar_1.tsv	Tue Oct 22 04:25:30 2019 -0400
@@ -0,0 +1,4 @@
+name_compound	compound	charge	labelling	RT	RT_shift	chrom_width	mass_shift	initial_abundance
+[PC_32_2+H]+	X40H77NO8P	1	C	285	20	7	0.05	NA
+[PC_32_1+H]+	X40H79NO8P	1	C	360	20	10	0.05	NA
+[PC_34_2+H]+	X42H81NO8P	1	C	370	30	13	0.05	NA