# HG changeset patch
# User workflow4metabolomics
# Date 1694423733 0
# Node ID bb9ee352fce0fd2a78e852029191db156ccf11d1
# Parent  26d77e9ceb49b573e86fc1d5625101f628d9b6fb
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 2cb157bd9a8701a3d6874e084032cbd050b8953e

diff -r 26d77e9ceb49 -r bb9ee352fce0 README.rst
--- a/README.rst	Wed Apr 07 10:34:07 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,80 +0,0 @@
-
-Changelog/News
---------------
-
-.. _News: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS
-
-**Version 3.12.0+galaxy* - 03/03/2020**
-
-- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS News_)
-
-**Version 3.6.1.0 - 03/09/2019**
-
-- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS News_)
-
-**Version 3.4.4.0 - 08/02/2019**
-
-- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS News_)
-
-- BUGFIX: issue with Inf values in the exported DataMatrix: https://github.com/sneumann/xcms/issues/323#issuecomment-433044378
-
-**Version 3.0.0.2 - 09/11/2018**
-
-- BUGFIX: issue when the vector at peakidx is too long and is written in a new line during the export of the peaklist
-
-
-**Version 3.0.0.1 - 09/10/2018**
-
-- IMPROVEMENT: the export of the PeakList is now mandatory
-
-
-**Version 3.0.0.0 - 08/03/2018**
-
-- UPGRADE: upgrade the xcms version from 1.46.0 to 3.0.0. So refactoring of a lot of underlying codes and methods. Some parameters may have been renamed.
-
-- UPDATE: since xcms 3.0.0, the selection of a method is no more needed (chrom or MSW). xcms will detect from the data the peak picking method used in findChromPeaks
-
-- UPDATE: since xcms 3.0.0, new parameters are available: expandMz, expandRt and ppm
-
-
-**Version 2.1.1 - 29/11/2017**
-
-- BUGFIX: To avoid issues with accented letter in the parentFile tag of the mzXML files, we changed a hidden mechanim to LC_ALL=C
-
-
-**Version 2.1.0 - 07/02/2017**
-
-- IMPROVEMENT: change the management of the peaklist ids. The main ids remain the same as xcms generated. The export setiings now only add custom names in the variableMetadata tab (namecustom)
-
-- IMPROVEMENT: xcms.fillpeaks can deal with merged individual data
-
-
-**Version 2.0.8 - 22/12/2016**
-
-- IMPROVEMENT: Add an option to export the peak list at this step without having to wait for CAMERA.annotate
-
-
-**Version 2.0.7 - 06/07/2016**
-
-- UPGRADE: upgrate the xcms version from 1.44.0 to 1.46.0
-
-
-**Version 2.0.6 - 04/04/2016**
-
-- TEST: refactoring to pass planemo test using conda dependencies
-
-
-**Version 2.0.5 - 10/02/2016**
-
-- BUGFIX: better management of errors. Datasets remained green although the process failed
-
-- UPDATE: refactoring of internal management of inputs/outputs
-
-- UPDATE: refactoring to feed the new report tool
-
-
-**Version 2.0.2 - 02/06/2015**
-
-- IMPROVEMENT: new datatype/dataset formats (rdata.xcms.raw, rdata.xcms.group, rdata.xcms.retcor ...) will facilitate the sequence of tools and so avoid incompatibility errors.
-
-- IMPROVEMENT: parameter labels have changed to facilitate their reading.
diff -r 26d77e9ceb49 -r bb9ee352fce0 abims_xcms_fillPeaks.xml
--- a/abims_xcms_fillPeaks.xml	Wed Apr 07 10:34:07 2021 +0000
+++ b/abims_xcms_fillPeaks.xml	Mon Sep 11 09:15:33 2023 +0000
@@ -1,4 +1,4 @@
-<tool id="abims_xcms_fillPeaks" name="xcms fillChromPeaks (fillPeaks)" version="@TOOL_VERSION@+galaxy0">
+<tool id="abims_xcms_fillPeaks" name="xcms fillChromPeaks (fillPeaks)" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="@PROFILE@">
 
     <description>Integrate areas of missing peaks</description>
 
@@ -128,7 +128,7 @@
             <output name="variableMetadata" file="faahKO.xset.group2.retcor2.group2.fillPeaks2.variableMetadata.tsv" />
             <output name="dataMatrix" file="faahKO.xset.group2.retcor2.group2.fillPeaks2.dataMatrix.tsv" />
         </test>-->
-        <test>
+        <test expect_num_outputs="3">
             <param name="image" value="faahKO-single-class.xset.merged.group.retcor.group.RData" ftype="rdata"/>
             <section name="peaklist">
                 <param name="peaklistBool" value="true" />
diff -r 26d77e9ceb49 -r bb9ee352fce0 lib.r
--- a/lib.r	Wed Apr 07 10:34:07 2021 +0000
+++ b/lib.r	Mon Sep 11 09:15:33 2023 +0000
@@ -4,12 +4,12 @@
 #@author G. Le Corguille
 # solve an issue with batch if arguments are logical TRUE/FALSE
 parseCommandArgs <- function(...) {
-    args <- batch::parseCommandArgs(...)
-    for (key in names(args)) {
-        if (args[key] %in% c("TRUE", "FALSE"))
-            args[key] <- as.logical(args[key])
-    }
-    return(args)
+  args <- batch::parseCommandArgs(...)
+  for (key in names(args)) {
+    if (args[key] %in% c("TRUE", "FALSE"))
+      args[key] <- as.logical(args[key])
+  }
+  return(args)
 }
 
 #@author G. Le Corguille
@@ -17,237 +17,247 @@
 # - load the packages
 # - display the sessionInfo
 loadAndDisplayPackages <- function(pkgs) {
-    for (pkg in pkgs) suppressPackageStartupMessages(stopifnot(library(pkg, quietly = TRUE, logical.return = TRUE, character.only = TRUE)))
+  for (pkg in pkgs) suppressPackageStartupMessages(stopifnot(library(pkg, quietly = TRUE, logical.return = TRUE, character.only = TRUE)))
 
-    sessioninfo <- sessionInfo()
-    cat(sessioninfo$R.version$version.string, "\n")
-    cat("Main packages:\n")
-    for (pkg in names(sessioninfo$otherPkgs)) {
-      cat(paste(pkg, packageVersion(pkg)), "\t")
-    }
-    cat("\n")
-    cat("Other loaded packages:\n")
-    for (pkg in names(sessioninfo$loadedOnly)) {
-      cat(paste(pkg, packageVersion(pkg)), "\t")
-    }
-    cat("\n")
+  sessioninfo <- sessionInfo()
+  cat(sessioninfo$R.version$version.string, "\n")
+  cat("Main packages:\n")
+  for (pkg in names(sessioninfo$otherPkgs)) {
+    cat(paste(pkg, packageVersion(pkg)), "\t")
+  }
+  cat("\n")
+  cat("Other loaded packages:\n")
+  for (pkg in names(sessioninfo$loadedOnly)) {
+    cat(paste(pkg, packageVersion(pkg)), "\t")
+  }
+  cat("\n")
 }
 
 #@author G. Le Corguille
 # This function merge several chromBPI or chromTIC into one.
 mergeChrom <- function(chrom_merged, chrom) {
-    if (is.null(chrom_merged)) return(NULL)
-    chrom_merged@.Data <- cbind(chrom_merged@.Data, chrom@.Data)
-    return(chrom_merged)
+  if (is.null(chrom_merged)) return(NULL)
+  chrom_merged@.Data <- cbind(chrom_merged@.Data, chrom@.Data)
+  return(chrom_merged)
 }
 
 #@author G. Le Corguille
 # This function merge several xdata into one.
 mergeXData <- function(args) {
-    chromTIC <- NULL
-    chromBPI <- NULL
-    chromTIC_adjusted <- NULL
-    chromBPI_adjusted <- NULL
-    md5sumList <- NULL
-    for (image in args$images) {
+  chromTIC <- NULL
+  chromBPI <- NULL
+  chromTIC_adjusted <- NULL
+  chromBPI_adjusted <- NULL
+  md5sumList <- NULL
+  for (image in args$images) {
 
-        load(image)
-        # Handle infiles
-        if (!exists("singlefile")) singlefile <- NULL
-        if (!exists("zipfile")) zipfile <- NULL
-        rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args)
-        zipfile <- rawFilePath$zipfile
-        singlefile <- rawFilePath$singlefile
+    load(image)
+    # Handle infiles
+    if (!exists("singlefile")) singlefile <- NULL
+    if (!exists("zipfile")) zipfile <- NULL
+    rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args)
+    zipfile <- rawFilePath$zipfile
+    singlefile <- rawFilePath$singlefile
 
-        if (exists("raw_data")) xdata <- raw_data
-        if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*")
+    if (exists("raw_data")) xdata <- raw_data
+    if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*")
 
-        cat(sampleNamesList$sampleNamesOrigin, "\n")
+    cat(sampleNamesList$sampleNamesOrigin, "\n")
 
-        if (!exists("xdata_merged")) {
-            xdata_merged <- xdata
-            singlefile_merged <- singlefile
-            md5sumList_merged <- md5sumList
-            sampleNamesList_merged <- sampleNamesList
-            chromTIC_merged <- chromTIC
-            chromBPI_merged <- chromBPI
-            chromTIC_adjusted_merged <- chromTIC_adjusted
-            chromBPI_adjusted_merged <- chromBPI_adjusted
-        } else {
-            if (is(xdata, "XCMSnExp")) xdata_merged <- c(xdata_merged, xdata)
-            else if (is(xdata, "OnDiskMSnExp")) xdata_merged <- xcms:::.concatenate_OnDiskMSnExp(xdata_merged, xdata)
-            else stop("\n\nERROR: The RData either a OnDiskMSnExp object called raw_data or a XCMSnExp object called xdata")
+    if (!exists("xdata_merged")) {
+      xdata_merged <- xdata
+      singlefile_merged <- singlefile
+      md5sumList_merged <- md5sumList
+      sampleNamesList_merged <- sampleNamesList
+      chromTIC_merged <- chromTIC
+      chromBPI_merged <- chromBPI
+      chromTIC_adjusted_merged <- chromTIC_adjusted
+      chromBPI_adjusted_merged <- chromBPI_adjusted
+    } else {
+      if (is(xdata, "XCMSnExp")) xdata_merged <- c(xdata_merged, xdata)
+      else if (is(xdata, "OnDiskMSnExp")) xdata_merged <- xcms:::.concatenate_OnDiskMSnExp(xdata_merged, xdata)
+      else stop("\n\nERROR: The RData either a OnDiskMSnExp object called raw_data or a XCMSnExp object called xdata")
 
-            singlefile_merged <- c(singlefile_merged, singlefile)
-            md5sumList_merged$origin <- rbind(md5sumList_merged$origin, md5sumList$origin)
-            sampleNamesList_merged$sampleNamesOrigin <- c(sampleNamesList_merged$sampleNamesOrigin, sampleNamesList$sampleNamesOrigin)
-            sampleNamesList_merged$sampleNamesMakeNames <- c(sampleNamesList_merged$sampleNamesMakeNames, sampleNamesList$sampleNamesMakeNames)
-            chromTIC_merged <- mergeChrom(chromTIC_merged, chromTIC)
-            chromBPI_merged <- mergeChrom(chromBPI_merged, chromBPI)
-            chromTIC_adjusted_merged <- mergeChrom(chromTIC_adjusted_merged, chromTIC_adjusted)
-            chromBPI_adjusted_merged <- mergeChrom(chromBPI_adjusted_merged, chromBPI_adjusted)
-        }
+      singlefile_merged <- c(singlefile_merged, singlefile)
+      md5sumList_merged$origin <- rbind(md5sumList_merged$origin, md5sumList$origin)
+      sampleNamesList_merged$sampleNamesOrigin <- c(sampleNamesList_merged$sampleNamesOrigin, sampleNamesList$sampleNamesOrigin)
+      sampleNamesList_merged$sampleNamesMakeNames <- c(sampleNamesList_merged$sampleNamesMakeNames, sampleNamesList$sampleNamesMakeNames)
+      chromTIC_merged <- mergeChrom(chromTIC_merged, chromTIC)
+      chromBPI_merged <- mergeChrom(chromBPI_merged, chromBPI)
+      chromTIC_adjusted_merged <- mergeChrom(chromTIC_adjusted_merged, chromTIC_adjusted)
+      chromBPI_adjusted_merged <- mergeChrom(chromBPI_adjusted_merged, chromBPI_adjusted)
     }
-    rm(image)
-    xdata <- xdata_merged; rm(xdata_merged)
-    singlefile <- singlefile_merged; rm(singlefile_merged)
-    md5sumList <- md5sumList_merged; rm(md5sumList_merged)
-    sampleNamesList <- sampleNamesList_merged; rm(sampleNamesList_merged)
+  }
+  rm(image)
+  xdata <- xdata_merged
+  rm(xdata_merged)
+  singlefile <- singlefile_merged
+  rm(singlefile_merged)
+  md5sumList <- md5sumList_merged
+  rm(md5sumList_merged)
+  sampleNamesList <- sampleNamesList_merged
+  rm(sampleNamesList_merged)
 
-    if (!is.null(args$sampleMetadata)) {
-        cat("\tXSET PHENODATA SETTING...\n")
-        sampleMetadataFile <- args$sampleMetadata
-        sampleMetadata <- getDataFrameFromFile(sampleMetadataFile, header = F)
-        xdata@phenoData@data$sample_group <- sampleMetadata$V2[match(xdata@phenoData@data$sample_name, sampleMetadata$V1)]
+  if (!is.null(args$sampleMetadata)) {
+    cat("\tXSET PHENODATA SETTING...\n")
+    sampleMetadataFile <- args$sampleMetadata
+    sampleMetadata <- getDataFrameFromFile(sampleMetadataFile, header = FALSE)
+    xdata@phenoData@data$sample_group <- sampleMetadata$V2[match(xdata@phenoData@data$sample_name, sampleMetadata$V1)]
 
-        if (any(is.na(pData(xdata)$sample_group))) {
-            sample_missing <- pData(xdata)$sample_name[is.na(pData(xdata)$sample_group)]
-            error_message <- paste("Those samples are missing in your sampleMetadata:", paste(sample_missing, collapse = " "))
-            print(error_message)
-            stop(error_message)
-        }
-    }
-
-    if (!is.null(chromTIC_merged)) {
-      chromTIC <- chromTIC_merged; chromTIC@phenoData <- xdata@phenoData
+    if (any(is.na(pData(xdata)$sample_group))) {
+      sample_missing <- pData(xdata)$sample_name[is.na(pData(xdata)$sample_group)]
+      error_message <- paste("Those samples are missing in your sampleMetadata:", paste(sample_missing, collapse = " "))
+      print(error_message)
+      stop(error_message)
     }
-    if (!is.null(chromBPI_merged)) {
-      chromBPI <- chromBPI_merged; chromBPI@phenoData <- xdata@phenoData
-    }
-    if (!is.null(chromTIC_adjusted_merged)) {
-      chromTIC_adjusted <- chromTIC_adjusted_merged; chromTIC_adjusted@phenoData <- xdata@phenoData
-    }
-    if (!is.null(chromBPI_adjusted_merged)) {
-      chromBPI_adjusted <- chromBPI_adjusted_merged; chromBPI_adjusted@phenoData <- xdata@phenoData
-    }
+  }
 
-    return(list("xdata" = xdata, "singlefile" = singlefile, "md5sumList" = md5sumList, "sampleNamesList" = sampleNamesList, "chromTIC" = chromTIC, "chromBPI" = chromBPI, "chromTIC_adjusted" = chromTIC_adjusted, "chromBPI_adjusted" = chromBPI_adjusted))
+  if (!is.null(chromTIC_merged)) {
+    chromTIC <- chromTIC_merged
+    chromTIC@phenoData <- xdata@phenoData
+  }
+  if (!is.null(chromBPI_merged)) {
+    chromBPI <- chromBPI_merged
+    chromBPI@phenoData <- xdata@phenoData
+  }
+  if (!is.null(chromTIC_adjusted_merged)) {
+    chromTIC_adjusted <- chromTIC_adjusted_merged
+    chromTIC_adjusted@phenoData <- xdata@phenoData
+  }
+  if (!is.null(chromBPI_adjusted_merged)) {
+    chromBPI_adjusted <- chromBPI_adjusted_merged
+    chromBPI_adjusted@phenoData <- xdata@phenoData
+  }
+
+  return(list("xdata" = xdata, "singlefile" = singlefile, "md5sumList" = md5sumList, "sampleNamesList" = sampleNamesList, "chromTIC" = chromTIC, "chromBPI" = chromBPI, "chromTIC_adjusted" = chromTIC_adjusted, "chromBPI_adjusted" = chromBPI_adjusted))
 }
 
 #@author G. Le Corguille
 # This function convert if it is required the Retention Time in minutes
 RTSecondToMinute <- function(variableMetadata, convertRTMinute) {
-    if (convertRTMinute) {
-        #converting the retention times (seconds) into minutes
-        print("converting the retention times into minutes in the variableMetadata")
-        variableMetadata[, "rt"] <- variableMetadata[, "rt"] / 60
-        variableMetadata[, "rtmin"] <- variableMetadata[, "rtmin"] / 60
-        variableMetadata[, "rtmax"] <- variableMetadata[, "rtmax"] / 60
-    }
-    return(variableMetadata)
+  if (convertRTMinute) {
+    #converting the retention times (seconds) into minutes
+    print("converting the retention times into minutes in the variableMetadata")
+    variableMetadata[, "rt"] <- variableMetadata[, "rt"] / 60
+    variableMetadata[, "rtmin"] <- variableMetadata[, "rtmin"] / 60
+    variableMetadata[, "rtmax"] <- variableMetadata[, "rtmax"] / 60
+  }
+  return(variableMetadata)
 }
 
 #@author G. Le Corguille
 # This function format ions identifiers
 formatIonIdentifiers <- function(variableMetadata, numDigitsRT = 0, numDigitsMZ = 0) {
-    splitDeco <- strsplit(as.character(variableMetadata$name), "_")
-    idsDeco <- sapply(splitDeco,
-      function(x) {
-        deco <- unlist(x)[2]; if (is.na(deco)) return("") else return(paste0("_", deco))
-      }
-    )
-    namecustom <- make.unique(paste0("M", round(variableMetadata[, "mz"], numDigitsMZ), "T", round(variableMetadata[, "rt"], numDigitsRT), idsDeco))
-    variableMetadata <- cbind(name = variableMetadata$name, namecustom = namecustom, variableMetadata[, !(colnames(variableMetadata) %in% c("name"))])
-    return(variableMetadata)
+  splitDeco <- strsplit(as.character(variableMetadata$name), "_")
+  idsDeco <- sapply(splitDeco,
+    function(x) {
+      deco <- unlist(x)[2]
+      if (is.na(deco)) return("") else return(paste0("_", deco))
+    }
+  )
+  namecustom <- make.unique(paste0("M", round(variableMetadata[, "mz"], numDigitsMZ), "T", round(variableMetadata[, "rt"], numDigitsRT), idsDeco))
+  variableMetadata <- cbind(name = variableMetadata$name, namecustom = namecustom, variableMetadata[, !(colnames(variableMetadata) %in% c("name"))])
+  return(variableMetadata)
 }
 
 #@author G. Le Corguille
 # This function convert the remain NA to 0 in the dataMatrix
 naTOzeroDataMatrix <- function(dataMatrix, naTOzero) {
-    if (naTOzero) {
-        dataMatrix[is.na(dataMatrix)] <- 0
-    }
-    return(dataMatrix)
+  if (naTOzero) {
+    dataMatrix[is.na(dataMatrix)] <- 0
+  }
+  return(dataMatrix)
 }
 
 #@author G. Le Corguille
 # Draw the plotChromPeakDensity 3 per page in a pdf file
 getPlotChromPeakDensity <- function(xdata, param = NULL, mzdigit = 4) {
-    pdf(file = "plotChromPeakDensity.pdf", width = 16, height = 12)
+  pdf(file = "plotChromPeakDensity.pdf", width = 16, height = 12)
 
-    par(mfrow = c(3, 1), mar = c(4, 4, 1, 0.5))
+  par(mfrow = c(3, 1), mar = c(4, 4, 1, 0.5))
 
-    if (length(unique(xdata$sample_group)) < 10) {
-        group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
-    }else{
-        group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
-    }
-    names(group_colors) <- unique(xdata$sample_group)
-    col_per_samp <- as.character(xdata$sample_group)
-    for (i in seq_len(length(group_colors))) {
-      col_per_samp[col_per_samp == (names(group_colors)[i])] <- group_colors[i]
-    }
+  if (length(unique(xdata$sample_group)) < 10) {
+    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
+  } else {
+    group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
+  }
+  names(group_colors) <- unique(xdata$sample_group)
+  col_per_samp <- as.character(xdata$sample_group)
+  for (i in seq_len(length(group_colors))) {
+    col_per_samp[col_per_samp == (names(group_colors)[i])] <- group_colors[i]
+  }
 
-    xlim <- c(min(featureDefinitions(xdata)$rtmin), max(featureDefinitions(xdata)$rtmax))
-    for (i in seq_len(nrow(featureDefinitions(xdata)))) {
-        mzmin <- featureDefinitions(xdata)[i, ]$mzmin
-        mzmax <- featureDefinitions(xdata)[i, ]$mzmax
-        plotChromPeakDensity(xdata, param = param, mz = c(mzmin, mzmax), col = col_per_samp, pch = 16, xlim = xlim, main = paste(round(mzmin, mzdigit), round(mzmax, mzdigit)))
-        legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
-    }
+  xlim <- c(min(featureDefinitions(xdata)$rtmin), max(featureDefinitions(xdata)$rtmax))
+  for (i in seq_len(nrow(featureDefinitions(xdata)))) {
+    mzmin <- featureDefinitions(xdata)[i, ]$mzmin
+    mzmax <- featureDefinitions(xdata)[i, ]$mzmax
+    plotChromPeakDensity(xdata, param = param, mz = c(mzmin, mzmax), col = col_per_samp, pch = 16, xlim = xlim, main = paste(round(mzmin, mzdigit), round(mzmax, mzdigit)))
+    legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
+  }
 
-    dev.off()
+  dev.off()
 }
 
 #@author G. Le Corguille
 # Draw the plotChromPeakDensity 3 per page in a pdf file
 getPlotAdjustedRtime <- function(xdata) {
 
-    pdf(file = "raw_vs_adjusted_rt.pdf", width = 16, height = 12)
+  pdf(file = "raw_vs_adjusted_rt.pdf", width = 16, height = 12)
 
-    # Color by group
-    if (length(unique(xdata$sample_group)) < 10) {
-        group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
-    } else {
-        group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
-    }
-    if (length(group_colors) > 1) {
-        names(group_colors) <- unique(xdata$sample_group)
-        plotAdjustedRtime(xdata, col = group_colors[xdata$sample_group])
-        legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
-    }
+  # Color by group
+  if (length(unique(xdata$sample_group)) < 10) {
+    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
+  } else {
+    group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
+  }
+  if (length(group_colors) > 1) {
+    names(group_colors) <- unique(xdata$sample_group)
+    plotAdjustedRtime(xdata, col = group_colors[xdata$sample_group])
+    legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
+  }
 
-    # Color by sample
-    plotAdjustedRtime(xdata, col = rainbow(length(xdata@phenoData@data$sample_name)))
-    legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1)
+  # Color by sample
+  plotAdjustedRtime(xdata, col = rainbow(length(xdata@phenoData@data$sample_name)))
+  legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1)
 
-    dev.off()
+  dev.off()
 }
 
 #@author G. Le Corguille
 # value: intensity values to be used into, maxo or intb
-getPeaklistW4M <- function(xdata, intval = "into", convertRTMinute = F, numDigitsMZ = 4, numDigitsRT = 0, naTOzero = T, variableMetadataOutput, dataMatrixOutput, sampleNamesList) {
-    dataMatrix <- featureValues(xdata, method = "medret", value = intval)
-    colnames(dataMatrix) <- make.names(tools::file_path_sans_ext(colnames(dataMatrix)))
-    dataMatrix <- cbind(name = groupnames(xdata), dataMatrix)
-    variableMetadata <- featureDefinitions(xdata)
-    colnames(variableMetadata)[1] <- "mz"; colnames(variableMetadata)[4] <- "rt"
-    variableMetadata <- data.frame(name = groupnames(xdata), variableMetadata)
+getPeaklistW4M <- function(xdata, intval = "into", convertRTMinute = FALSE, numDigitsMZ = 4, numDigitsRT = 0, naTOzero = TRUE, variableMetadataOutput, dataMatrixOutput, sampleNamesList) {
+  dataMatrix <- featureValues(xdata, method = "medret", value = intval)
+  colnames(dataMatrix) <- make.names(tools::file_path_sans_ext(colnames(dataMatrix)))
+  dataMatrix <- cbind(name = groupnames(xdata), dataMatrix)
+  variableMetadata <- featureDefinitions(xdata)
+  colnames(variableMetadata)[1] <- "mz"
+  colnames(variableMetadata)[4] <- "rt"
+  variableMetadata <- data.frame(name = groupnames(xdata), variableMetadata)
 
-    variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute)
-    variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ)
-    dataMatrix <- naTOzeroDataMatrix(dataMatrix, naTOzero)
+  variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute)
+  variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ)
+  dataMatrix <- naTOzeroDataMatrix(dataMatrix, naTOzero)
 
-    # FIX: issue when the vector at peakidx is too long and is written in a new line during the export
-    variableMetadata[, "peakidx"] <- vapply(variableMetadata[, "peakidx"], FUN = paste, FUN.VALUE = character(1), collapse = ",")
+  # FIX: issue when the vector at peakidx is too long and is written in a new line during the export
+  variableMetadata[, "peakidx"] <- vapply(variableMetadata[, "peakidx"], FUN = paste, FUN.VALUE = character(1), collapse = ",")
 
-    write.table(variableMetadata, file = variableMetadataOutput, sep = "\t", quote = F, row.names = F)
-    write.table(dataMatrix, file = dataMatrixOutput, sep = "\t", quote = F, row.names = F)
+  write.table(variableMetadata, file = variableMetadataOutput, sep = "\t", quote = FALSE, row.names = FALSE)
+  write.table(dataMatrix, file = dataMatrixOutput, sep = "\t", quote = FALSE, row.names = FALSE)
 
 }
 
 #@author G. Le Corguille
 # It allow different of field separators
-getDataFrameFromFile <- function(filename, header = T) {
-    myDataFrame <- read.table(filename, header = header, sep = ";", stringsAsFactors = F)
-    if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = "\t", stringsAsFactors = F)
-    if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = ",", stringsAsFactors = F)
-    if (ncol(myDataFrame) < 2) {
-        error_message <- "Your tabular file seems not well formatted. The column separators accepted are ; , and tabulation"
-        print(error_message)
-        stop(error_message)
-    }
-    return(myDataFrame)
+getDataFrameFromFile <- function(filename, header = TRUE) {
+  myDataFrame <- read.table(filename, header = header, sep = ";", stringsAsFactors = FALSE)
+  if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = "\t", stringsAsFactors = FALSE)
+  if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = ",", stringsAsFactors = FALSE)
+  if (ncol(myDataFrame) < 2) {
+    error_message <- "Your tabular file seems not well formatted. The column separators accepted are ; , and tabulation"
+    print(error_message)
+    stop(error_message)
+  }
+  return(myDataFrame)
 }
 
 #@author G. Le Corguille
@@ -255,36 +265,36 @@
 # colored by sample names or class names
 getPlotChromatogram <- function(chrom, xdata, pdfname = "Chromatogram.pdf", aggregationFun = "max") {
 
-    if (aggregationFun == "sum")
-        type <- "Total Ion Chromatograms"
-    else
-        type <- "Base Peak Intensity Chromatograms"
+  if (aggregationFun == "sum")
+    type <- "Total Ion Chromatograms"
+  else
+    type <- "Base Peak Intensity Chromatograms"
 
-    adjusted <- "Raw"
-    if (hasAdjustedRtime(xdata))
-        adjusted <- "Adjusted"
+  adjusted <- "Raw"
+  if (hasAdjustedRtime(xdata))
+    adjusted <- "Adjusted"
 
-    main <- paste(type, ":", adjusted, "data")
+  main <- paste(type, ":", adjusted, "data")
 
-    pdf(pdfname, width = 16, height = 10)
+  pdf(pdfname, width = 16, height = 10)
 
-    # Color by group
-    if (length(unique(xdata$sample_group)) < 10) {
-        group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
-    }else{
-        group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
-    }
-    if (length(group_colors) > 1) {
-        names(group_colors) <- unique(xdata$sample_group)
-        plot(chrom, col = group_colors[chrom$sample_group], main = main, peakType = "none")
-        legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
-    }
+  # Color by group
+  if (length(unique(xdata$sample_group)) < 10) {
+    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
+  } else {
+    group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3")
+  }
+  if (length(group_colors) > 1) {
+    names(group_colors) <- unique(xdata$sample_group)
+    plot(chrom, col = group_colors[chrom$sample_group], main = main, peakType = "none")
+    legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1)
+  }
 
-    # Color by sample
-    plot(chrom, col = rainbow(length(xdata@phenoData@data$sample_name)), main = main, peakType = "none")
-    legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1)
+  # Color by sample
+  plot(chrom, col = rainbow(length(xdata@phenoData@data$sample_name)), main = main, peakType = "none")
+  legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1)
 
-    dev.off()
+  dev.off()
 }
 
 
@@ -292,61 +302,61 @@
 #@author Misharl Monsoor misharl.monsoor@sb-roscoff.fr ABiMS TEAM
 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr ABiMS TEAM
 getSampleMetadata <- function(xdata = NULL, sampleMetadataOutput = "sampleMetadata.tsv") {
-    cat("Creating the sampleMetadata file...\n")
+  cat("Creating the sampleMetadata file...\n")
 
-    #Create the sampleMetada dataframe
-    sampleMetadata <- xdata@phenoData@data
-    rownames(sampleMetadata) <- NULL
-    colnames(sampleMetadata) <-  c("sample_name", "class")
+  #Create the sampleMetada dataframe
+  sampleMetadata <- xdata@phenoData@data
+  rownames(sampleMetadata) <- NULL
+  colnames(sampleMetadata) <-  c("sample_name", "class")
 
-    sampleNamesOrigin <- sampleMetadata$sample_name
-    sampleNamesMakeNames <- make.names(sampleNamesOrigin)
+  sampleNamesOrigin <- sampleMetadata$sample_name
+  sampleNamesMakeNames <- make.names(sampleNamesOrigin)
 
-    if (any(duplicated(sampleNamesMakeNames))) {
-        write("\n\nERROR: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names().\nIn your case, at least two columns after the renaming obtain the same name, thus XCMS will collapse those columns per name.", stderr())
-        for (sampleName in sampleNamesOrigin) {
-            write(paste(sampleName, "\t->\t", make.names(sampleName)), stderr())
-        }
-        stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.")
+  if (any(duplicated(sampleNamesMakeNames))) {
+    write("\n\nERROR: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names().\nIn your case, at least two columns after the renaming obtain the same name, thus XCMS will collapse those columns per name.", stderr())
+    for (sampleName in sampleNamesOrigin) {
+      write(paste(sampleName, "\t->\t", make.names(sampleName)), stderr())
     }
+    stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.")
+  }
 
-    if (!all(sampleNamesOrigin == sampleNamesMakeNames)) {
-        cat("\n\nWARNING: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names()\nIn your case, one or more sample names will be renamed in the sampleMetadata and dataMatrix files:\n")
-        for (sampleName in sampleNamesOrigin) {
-            cat(paste(sampleName, "\t->\t", make.names(sampleName), "\n"))
-        }
+  if (!all(sampleNamesOrigin == sampleNamesMakeNames)) {
+    cat("\n\nWARNING: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names()\nIn your case, one or more sample names will be renamed in the sampleMetadata and dataMatrix files:\n")
+    for (sampleName in sampleNamesOrigin) {
+      cat(paste(sampleName, "\t->\t", make.names(sampleName), "\n"))
     }
+  }
 
-    sampleMetadata$sample_name <- sampleNamesMakeNames
+  sampleMetadata$sample_name <- sampleNamesMakeNames
 
 
-    #For each sample file, the following actions are done
-    for (fileIdx in seq_len(length(fileNames(xdata)))) {
-        #Check if the file is in the CDF format
-        if (!mzR:::netCDFIsFile(fileNames(xdata))) {
+  #For each sample file, the following actions are done
+  for (fileIdx in seq_len(length(fileNames(xdata)))) {
+    #Check if the file is in the CDF format
+    if (!mzR:::netCDFIsFile(fileNames(xdata))) {
 
-            # If the column isn't exist, with add one filled with NA
-            if (is.null(sampleMetadata$polarity)) sampleMetadata$polarity <- NA
+      # If the column isn't exist, with add one filled with NA
+      if (is.null(sampleMetadata$polarity)) sampleMetadata$polarity <- NA
 
-            #Extract the polarity (a list of polarities)
-            polarity <- fData(xdata)[fData(xdata)$fileIdx == fileIdx, "polarity"]
-            #Verify if all the scans have the same polarity
-            uniq_list <- unique(polarity)
-            if (length(uniq_list) > 1) {
-                polarity <- "mixed"
-            } else {
-                polarity <- as.character(uniq_list)
-            }
+      #Extract the polarity (a list of polarities)
+      polarity <- fData(xdata)[fData(xdata)$fileIdx == fileIdx, "polarity"]
+      #Verify if all the scans have the same polarity
+      uniq_list <- unique(polarity)
+      if (length(uniq_list) > 1) {
+        polarity <- "mixed"
+      } else {
+        polarity <- as.character(uniq_list)
+      }
 
-            #Set the polarity attribute
-            sampleMetadata$polarity[fileIdx] <- polarity
-        }
-
+      #Set the polarity attribute
+      sampleMetadata$polarity[fileIdx] <- polarity
     }
 
-    write.table(sampleMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = sampleMetadataOutput)
+  }
 
-    return(list("sampleNamesOrigin" = sampleNamesOrigin, "sampleNamesMakeNames" = sampleNamesMakeNames))
+  write.table(sampleMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = sampleMetadataOutput)
+
+  return(list("sampleNamesOrigin" = sampleNamesOrigin, "sampleNamesMakeNames" = sampleNamesMakeNames))
 
 }
 
@@ -354,9 +364,9 @@
 # This function will compute MD5 checksum to check the data integrity
 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr
 getMd5sum <- function(files) {
-    cat("Compute md5 checksum...\n")
-    library(tools)
-    return(as.matrix(md5sum(files)))
+  cat("Compute md5 checksum...\n")
+  library(tools)
+  return(as.matrix(md5sum(files)))
 }
 
 # This function retrieve the raw file in the working directory
@@ -365,87 +375,87 @@
 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr
 retrieveRawfileInTheWorkingDir <- function(singlefile, zipfile, args, prefix = "") {
 
-    if (!(prefix %in% c("", "Positive", "Negative", "MS1", "MS2"))) stop("prefix must be either '', 'Positive', 'Negative', 'MS1' or 'MS2'")
+  if (!(prefix %in% c("", "Positive", "Negative", "MS1", "MS2"))) stop("prefix must be either '', 'Positive', 'Negative', 'MS1' or 'MS2'")
 
-    # single - if the file are passed in the command arguments -> refresh singlefile
-    if (!is.null(args[[paste0("singlefile_galaxyPath", prefix)]])) {
-      singlefile_galaxyPaths <- unlist(strsplit(args[[paste0("singlefile_galaxyPath", prefix)]], "\\|"))
-      singlefile_sampleNames <- unlist(strsplit(args[[paste0("singlefile_sampleName", prefix)]], "\\|"))
+  # single - if the file are passed in the command arguments -> refresh singlefile
+  if (!is.null(args[[paste0("singlefile_galaxyPath", prefix)]])) {
+    singlefile_galaxyPaths <- unlist(strsplit(args[[paste0("singlefile_galaxyPath", prefix)]], "\\|"))
+    singlefile_sampleNames <- unlist(strsplit(args[[paste0("singlefile_sampleName", prefix)]], "\\|"))
 
-      singlefile <- NULL
-      for (singlefile_galaxyPath_i in seq_len(length(singlefile_galaxyPaths))) {
-        singlefile_galaxyPath <- singlefile_galaxyPaths[singlefile_galaxyPath_i]
-        singlefile_sampleName <- singlefile_sampleNames[singlefile_galaxyPath_i]
-        # In case, an url is used to import data within Galaxy
-        singlefile_sampleName <- tail(unlist(strsplit(singlefile_sampleName, "/")), n = 1)
-        singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath
+    singlefile <- NULL
+    for (singlefile_galaxyPath_i in seq_len(length(singlefile_galaxyPaths))) {
+      singlefile_galaxyPath <- singlefile_galaxyPaths[singlefile_galaxyPath_i]
+      singlefile_sampleName <- singlefile_sampleNames[singlefile_galaxyPath_i]
+      # In case, an url is used to import data within Galaxy
+      singlefile_sampleName <- tail(unlist(strsplit(singlefile_sampleName, "/")), n = 1)
+      singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath
+    }
+  }
+  # zipfile - if the file are passed in the command arguments -> refresh zipfile
+  if (!is.null(args[[paste0("zipfile", prefix)]]))
+    zipfile <- args[[paste0("zipfile", prefix)]]
+
+  # single
+  if (!is.null(singlefile) && (length("singlefile") > 0)) {
+    files <- vector()
+    for (singlefile_sampleName in names(singlefile)) {
+      singlefile_galaxyPath <- singlefile[[singlefile_sampleName]]
+      if (!file.exists(singlefile_galaxyPath)) {
+        error_message <- paste("Cannot access the sample:", singlefile_sampleName, "located:", singlefile_galaxyPath, ". Please, contact your administrator ... if you have one!")
+        print(error_message)
+        stop(error_message)
       }
-    }
-    # zipfile - if the file are passed in the command arguments -> refresh zipfile
-    if (!is.null(args[[paste0("zipfile", prefix)]]))
-      zipfile <- args[[paste0("zipfile", prefix)]]
-
-    # single
-    if (!is.null(singlefile) && (length("singlefile") > 0)) {
-        files <- vector()
-        for (singlefile_sampleName in names(singlefile)) {
-            singlefile_galaxyPath <- singlefile[[singlefile_sampleName]]
-            if (!file.exists(singlefile_galaxyPath)) {
-                error_message <- paste("Cannot access the sample:", singlefile_sampleName, "located:", singlefile_galaxyPath, ". Please, contact your administrator ... if you have one!")
-                print(error_message); stop(error_message)
-            }
 
-            if (!suppressWarnings(try(file.link(singlefile_galaxyPath, singlefile_sampleName), silent = T)))
-                file.copy(singlefile_galaxyPath, singlefile_sampleName)
-            files <- c(files, singlefile_sampleName)
-        }
+      if (!suppressWarnings(try(file.link(singlefile_galaxyPath, singlefile_sampleName), silent = TRUE)))
+        file.copy(singlefile_galaxyPath, singlefile_sampleName)
+      files <- c(files, singlefile_sampleName)
     }
-    # zipfile
-    if (!is.null(zipfile) && (zipfile != "")) {
-        if (!file.exists(zipfile)) {
-            error_message <- paste("Cannot access the Zip file:", zipfile, ". Please, contact your administrator ... if you have one!")
-            print(error_message)
-            stop(error_message)
-        }
-        suppressWarnings(unzip(zipfile, unzip = "unzip"))
+  }
+  # zipfile
+  if (!is.null(zipfile) && (zipfile != "")) {
+    if (!file.exists(zipfile)) {
+      error_message <- paste("Cannot access the Zip file:", zipfile, ". Please, contact your administrator ... if you have one!")
+      print(error_message)
+      stop(error_message)
+    }
+    suppressWarnings(unzip(zipfile, unzip = "unzip"))
 
-        #get the directory name
-        suppressWarnings(filesInZip <- unzip(zipfile, list = T))
-        directories <- unique(unlist(lapply(strsplit(filesInZip$Name, "/"), function(x) x[1])))
-        directories <- directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir]
-        directory <- "."
-        if (length(directories) == 1) directory <- directories
+    #get the directory name
+    suppressWarnings(filesInZip <- unzip(zipfile, list = TRUE))
+    directories <- unique(unlist(lapply(strsplit(filesInZip$Name, "/"), function(x) x[1])))
+    directories <- directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir]
+    directory <- "."
+    if (length(directories) == 1) directory <- directories
 
-        cat("files_root_directory\t", directory, "\n")
+    cat("files_root_directory\t", directory, "\n")
 
-        filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]", "[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
-        filepattern <- paste(paste("\\.", filepattern, "$", sep = ""), collapse = "|")
-        info <- file.info(directory)
-        listed <- list.files(directory[info$isdir], pattern = filepattern, recursive = TRUE, full.names = TRUE)
-        files <- c(directory[!info$isdir], listed)
-        exists <- file.exists(files)
-        files <- files[exists]
+    filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]", "[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
+    filepattern <- paste(paste("\\.", filepattern, "$", sep = ""), collapse = "|")
+    info <- file.info(directory)
+    listed <- list.files(directory[info$isdir], pattern = filepattern, recursive = TRUE, full.names = TRUE)
+    files <- c(directory[!info$isdir], listed)
+    exists <- file.exists(files)
+    files <- files[exists]
 
-    }
-    return(list(zipfile = zipfile, singlefile = singlefile, files = files))
-
+  }
+  return(list(zipfile = zipfile, singlefile = singlefile, files = files))
 }
 
 
 # This function retrieve a xset like object
 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr
 getxcmsSetObject <- function(xobject) {
-    # XCMS 1.x
-    if (class(xobject) == "xcmsSet")
-        return(xobject)
-    # XCMS 3.x
-    if (class(xobject) == "XCMSnExp") {
-        # Get the legacy xcmsSet object
-        suppressWarnings(xset <- as(xobject, "xcmsSet"))
-        if (!is.null(xset@phenoData$sample_group))
-            sampclass(xset) <- xset@phenoData$sample_group
-        else
-            sampclass(xset) <- "."
-        return(xset)
-    }
+  # XCMS 1.x
+  if (class(xobject) == "xcmsSet")
+    return(xobject)
+  # XCMS 3.x
+  if (class(xobject) == "XCMSnExp") {
+    # Get the legacy xcmsSet object
+    suppressWarnings(xset <- as(xobject, "xcmsSet"))
+    if (!is.null(xset@phenoData$sample_group))
+      sampclass(xset) <- xset@phenoData$sample_group
+    else
+      sampclass(xset) <- "."
+    return(xset)
+  }
 }
diff -r 26d77e9ceb49 -r bb9ee352fce0 macros_xcms.xml
--- a/macros_xcms.xml	Wed Apr 07 10:34:07 2021 +0000
+++ b/macros_xcms.xml	Mon Sep 11 09:15:33 2023 +0000
@@ -2,6 +2,8 @@
 <macros>
 
     <token name="@TOOL_VERSION@">3.12.0</token>
+    <token name="@VERSION_SUFFIX@">1</token>
+    <token name="@PROFILE@">21.09</token>
     <xml name="requirements">
         <requirements>
             <requirement type="package" version="@TOOL_VERSION@">bioconductor-xcms</requirement>
@@ -17,7 +19,7 @@
         #if $file_load_section.file_load_conditional.file_load_select == "yes":
             #if $file_load_section.file_load_conditional.input[0].is_of_type("mzxml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzdata") or $file_load_section.file_load_conditional.input[0].is_of_type("netcdf"):
                 #set singlefile_galaxyPath = '|'.join( [ str( $single_file ) for $single_file in $file_load_section.file_load_conditional.input ] )
-                #set singlefile_sampleName = '|'.join( [ str( $single_file.name ) for $single_file in $file_load_section.file_load_conditional.input ] )
+                #set singlefile_sampleName = '|'.join( [ str( $single_file.element_identifier ) for $single_file in $file_load_section.file_load_conditional.input ] )
 
                 singlefile_galaxyPath '$singlefile_galaxyPath' singlefile_sampleName '$singlefile_sampleName'
             #else
@@ -36,7 +38,7 @@
                 <when value="no">
                 </when>
                 <when value="yes">
-                    <param name="input" type="data" format="mzxml,mzml,mzdata,netcdf,no_unzip.zip,zip" multiple="true" label="File(s) from your history containing your chromatograms" help="Single file mode for the format: mzxml, mzml, mzdata and netcdf. Zip file mode for the format: no_unzip.zip, zip. See the help section below." />
+                    <param name="input" type="data" format="mzxml,mzml,mzdata,netcdf,zip" multiple="true" label="File(s) from your history containing your chromatograms" help="Single file mode for the format: mzxml, mzml, mzdata and netcdf. Zip file mode for the format: zip. See the help section below." />
                 </when>
             </conditional>
         </section>
@@ -80,7 +82,7 @@
 
     <!-- PEAKLIST -->
     <token name="@COMMAND_PEAKLIST@">
-        #if $peaklist.peaklistBool
+        #if $peaklist.peaklistBool == 'true'
             convertRTMinute $peaklist.convertRTMinute
             numDigitsMZ $peaklist.numDigitsMZ
             numDigitsRT $peaklist.numDigitsRT
@@ -103,14 +105,17 @@
 
     <xml name="input_peaklist_section">
         <section name="peaklist" title="Peak List" expanded="True">
-            <param name="peaklistBool" type="hidden" label="Get the Peak List" value="True" />
+            <param name="peaklistBool" type="hidden" label="Get the Peak List" value="true" />
             <expand macro="input_peaklist"/>
         </section>
     </xml>
 
     <xml name="input_peaklist_conditional">
         <conditional name="peaklist">
-            <param name="peaklistBool" type="boolean" label="Get the Peak List" />
+            <param name="peaklistBool" type="select" label="Get the Peak List">
+                <option value="true">Yes</option>
+                <option value="false">No</option>
+            </param>
             <when value="true">
               <expand macro="input_peaklist"/>
             </when>
@@ -120,10 +125,10 @@
 
     <xml name="output_peaklist"  token_function="">
         <data name="variableMetadata" format="tabular" label="${image.name[:-6]}.@FUNCTION@.variableMetadata.tsv" from_work_dir="variableMetadata.tsv" >
-            <filter>(peaklist['peaklistBool'])</filter>
+            <filter>peaklist['peaklistBool'] == 'true'</filter>
         </data>
         <data name="dataMatrix" format="tabular" label="${image.name[:-6]}.@FUNCTION@.dataMatrix.tsv" from_work_dir="dataMatrix.tsv" >
-            <filter>(peaklist['peaklistBool'])</filter>
+            <filter>peaklist['peaklistBool'] == 'true'</filter>
         </data>
     </xml>
 
@@ -243,24 +248,24 @@
 .. _xcms: https://bioconductor.org/packages/release/bioc/html/xcms.html
 .. _manual: http://www.bioconductor.org/packages/release/bioc/manuals/xcms/man/xcms.pdf
 .. _example: https://bioconductor.org/packages/release/bioc/vignettes/xcms/inst/doc/xcms.html
-.. _News: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS
+.. _news: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS
 
     </token>
 
     <token name="@HELP_XCMS_NEWVERSION_3440@">
 **Version 3.4.4.0 - 08/02/2019**
 
-- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS News_)
+- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS news_)
     </token>
     <token name="@HELP_XCMS_NEWVERSION_3610@">
 **Version 3.6.1+galaxy* - 03/09/2019**
 
-- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS News_)
+- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS news_)
     </token>
     <token name="@HELP_XCMS_NEWVERSION_31200@">
 **Version 3.12.0+galaxy* - 03/03/2020**
 
-- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS News_)
+- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS news_)
     </token>
 
     <xml name="citation">
diff -r 26d77e9ceb49 -r bb9ee352fce0 repository_dependencies.xml
--- a/repository_dependencies.xml	Wed Apr 07 10:34:07 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,5 +0,0 @@
-<?xml version="1.0" ?>
-<repositories>
-    <repository name="no_unzip_datatype" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" changeset_revision="7800ba9a4c1e"/>
-    <repository name="rdata_xcms_datatypes" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" changeset_revision="544f6d2329ac"/>
-</repositories>
\ No newline at end of file
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diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/BPIs.pdf
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diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/MM14.mzML
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MM14.mzML	Mon Sep 11 09:15:33 2023 +0000
@@ -0,0 +1,3667 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0.xsd" accession="" version="1.1">
+	<cvList count="2">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/>
+		<cv id="UO" fullName="Unit Ontology" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
+	</cvList>
+	<fileDescription>
+		<fileContent>
+			<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+		</fileContent>
+		<sourceFileList count="1">
+			<sourceFile id="sf_ru_0" name="analysis.baf" location="MM14_20uM_2-A%2c4_01_1745.d/">
+				<cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="" />
+				<cvParam cvRef="MS" accession="MS:1000564" name="PSI mzData file" />
+			<cvParam cvRef="MS" accession="MS:1000824" name="no nativeID format" />
+			</sourceFile>
+		</sourceFileList>
+		<contact>
+			<cvParam cvRef="MS" accession="MS:1000586" name="contact name" value="Customer, Bruker" />
+			<cvParam cvRef="MS" accession="MS:1000590" name="contact organization" value="" />
+		</contact>
+	</fileDescription>
+	<sampleList count="1">
+		<sample id="sa_0" name="MM14_20uM">
+			<cvParam cvRef="MS" accession="MS:1000004" name="sample mass" value="0"  unitAccession="UO:0000021" unitName="gram" unitCvRef="UO" />
+			<cvParam cvRef="MS" accession="MS:1000005" name="sample volume" value="0" unitAccession="UO:0000098" unitName="milliliter" unitCvRef="UO" />
+			<cvParam cvRef="MS" accession="MS:1000006" name="sample concentration" value="0" unitAccession="UO:0000175" unitName="gram per liter" unitCvRef="UO" />
+		</sample>
+	</sampleList>
+	<softwareList count="3">
+		<software id="so_in_0" version="" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+		<software id="so_dp_0" version="1.3.3" >
+			<cvParam cvRef="MS" accession="MS:1000717" name="CompassXport" />
+		</software>
+		<software id="so_dp_1" version="1.4" >
+			<cvParam cvRef="MS" accession="MS:1000756" name="FileConverter" />
+		</software>
+	</softwareList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="ic_0">
+			<cvParam cvRef="MS" accession="MS:1000031" name="instrument model" />
+			<componentList count="3">
+				<source order="0">
+					<cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" />
+				</source>
+				<analyzer order="0">
+					<cvParam cvRef="MS" accession="MS:1000014" name="accuracy" value="0" unitAccession="UO:0000169" unitName="parts per million" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000022" name="TOF Total Path Length" value="0" unitAccession="UO:0000008" unitName="meter" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000024" name="final MS exponent" value="0" />
+					<cvParam cvRef="MS" accession="MS:1000025" name="magnetic field strength" value="0" unitAccession="UO:0000228" unitName="tesla" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000443" name="mass analyzer type" />
+				</analyzer>
+				<detector order="0">
+					<cvParam cvRef="MS" accession="MS:1000028" name="detector resolution" value="0" />
+					<cvParam cvRef="MS" accession="MS:1000029" name="sampling frequency" value="0" unitAccession="UO:0000106" unitName="hertz" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000026" name="detector type" />
+				</detector>
+			</componentList>
+			<softwareRef ref="so_in_0" />
+		</instrumentConfiguration>
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="dp_ru_0">
+			<processingMethod order="0" softwareRef="so_dp_0">
+				<cvParam cvRef="MS" accession="MS:1000034" name="charge deconvolution" />
+				<cvParam cvRef="MS" accession="MS:1000033" name="deisotoping" />
+				<cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2008-04-17+05:41" />
+			</processingMethod>
+			<processingMethod order="0" softwareRef="so_dp_1">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" />
+				<cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2010-01-05+22:44" />
+				<userParam name="parameter: in" type="xsd:string" value="MM14.mzdata"/>
+				<userParam name="parameter: out" type="xsd:string" value="MM14.mzML"/>
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run id="ru_0" defaultInstrumentConfigurationRef="ic_0" sampleRef="sa_0" defaultSourceFileRef="sf_ru_0">
+		<spectrumList count="112" defaultDataProcessingRef="dp_ru_0">
+			<spectrum id="spectrum=1" index="0" defaultArrayLength="1378">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="270.334" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110.143" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.73" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14700">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			<spectrum id="spectrum=2" index="1" defaultArrayLength="1356">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="270.671" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
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+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.0453" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.7" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</scanWindowList>
+					</scan>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=3" index="2" defaultArrayLength="1404">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="271.007" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.2609" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.9" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14976">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=4" index="3" defaultArrayLength="1496">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="271.343" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.6745" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.31" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15960">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=5" index="4" defaultArrayLength="1525">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="271.68" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.4113" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.2" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
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+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16268">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=6" index="5" defaultArrayLength="1498">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="272.016" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.9061" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.92" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15980">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=7" index="6" defaultArrayLength="1484">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="272.353" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.216" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.61" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15832">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=8" index="7" defaultArrayLength="1532">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="272.689" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="104.953" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.5" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
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+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16344">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=9" index="8" defaultArrayLength="1532">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="273.025" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.2224" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.7" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16344">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=10" index="9" defaultArrayLength="1513">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="273.362" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.98" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16140">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=11" index="10" defaultArrayLength="1563">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="273.698" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="106.903" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.22" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16672">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=12" index="11" defaultArrayLength="1522">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="274.034" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.758" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.56" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16236">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=13" index="12" defaultArrayLength="1571">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="274.371" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="94.968" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.92" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16760">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=14" index="13" defaultArrayLength="1553">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="274.707" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.3733" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.14" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16568">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="16568">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=15" index="14" defaultArrayLength="1606">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="275.043" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.766" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.19" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17132">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=16" index="15" defaultArrayLength="1583">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="275.38" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.0697" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.34" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16888">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=17" index="16" defaultArrayLength="1567">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="275.716" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.817" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.12" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16716">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="spectrum=18" index="17" defaultArrayLength="1662">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="276.052" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.0532" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.84" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17728">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=19" index="18" defaultArrayLength="1628">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="276.389" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.3635" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.06" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17368">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=20" index="19" defaultArrayLength="1604">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="276.725" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.504" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.04" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17112">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=21" index="20" defaultArrayLength="1647">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="277.061" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.514" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.77" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17568">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=22" index="21" defaultArrayLength="1594">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="277.399" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.713" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17004">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=23" index="22" defaultArrayLength="1643">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="277.735" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.7649" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.11" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17528">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=24" index="23" defaultArrayLength="1673">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="278.072" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.8104" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.21" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17848">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=25" index="24" defaultArrayLength="1695">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="278.408" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.027" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.56" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="18080">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=26" index="25" defaultArrayLength="1595">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="278.744" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.3983" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.16" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17016">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=27" index="26" defaultArrayLength="1592">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="279.081" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.394" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.45" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16984">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=28" index="27" defaultArrayLength="1614">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="279.417" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="94.9554" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.99" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17216">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=29" index="28" defaultArrayLength="1558">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="279.753" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.8273" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.76" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16620">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="spectrum=30" index="29" defaultArrayLength="1539">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="280.089" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="106.991" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.98" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16416">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=31" index="30" defaultArrayLength="1532">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="280.426" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.6065" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.96" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
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+				</scanList>
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+					<binaryDataArray encodedLength="16344">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=32" index="31" defaultArrayLength="1546">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="280.762" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.883" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.51" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16492">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=33" index="32" defaultArrayLength="1506">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="281.098" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.2646" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.53" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16064">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=34" index="33" defaultArrayLength="1428">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="281.435" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.8165" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.57" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15232">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=35" index="34" defaultArrayLength="1448">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="281.771" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.71" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.76" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15448">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=36" index="35" defaultArrayLength="1431">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="282.107" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0459" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.44" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15264">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=37" index="36" defaultArrayLength="1393">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="282.444" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.8484" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.74" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14860">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=38" index="37" defaultArrayLength="1409">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="282.78" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.973" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.69" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15032">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=39" index="38" defaultArrayLength="1410">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="283.116" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="107.519" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.87" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15040">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=40" index="39" defaultArrayLength="1342">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="283.453" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.951" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.68" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14316">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=41" index="40" defaultArrayLength="1366">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="283.789" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.5629" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.41" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14572">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=43" index="42" defaultArrayLength="1367">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="284.463" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.3999" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.17" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14584">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=45" index="44" defaultArrayLength="1365">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="285.135" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.9231" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.83" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14560">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="spectrum=47" index="46" defaultArrayLength="1325">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="285.812" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=49" index="48" defaultArrayLength="1383">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="286.485" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="106.958" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.9" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14752">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=50" index="49" defaultArrayLength="1342">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="286.821" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="107.412" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.44" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14316">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=51" index="50" defaultArrayLength="1398">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="287.157" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.909" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.39" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14912">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=52" index="51" defaultArrayLength="1371">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="287.495" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.091" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.95" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14624">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=53" index="52" defaultArrayLength="1347">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="287.832" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="108.083" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.68" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14368">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=54" index="53" defaultArrayLength="1339">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="288.168" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.952" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.34" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14284">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=55" index="54" defaultArrayLength="1407">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="288.505" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="113.018" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15008">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=56" index="55" defaultArrayLength="1414">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="288.841" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.5377" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.404" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+					<binaryDataArray encodedLength="15084">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=57" index="56" defaultArrayLength="1335">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="289.177" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.844" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.05" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14240">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=58" index="57" defaultArrayLength="1371">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="289.514" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0429" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.35" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
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+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+			</spectrum>
+			<spectrum id="spectrum=59" index="58" defaultArrayLength="1301">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="289.85" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.0969" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.52" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=60" index="59" defaultArrayLength="1341">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="290.186" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="106.975" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.63" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
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+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=61" index="60" defaultArrayLength="1348">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="290.523" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="107.059" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.12" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14380">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=62" index="61" defaultArrayLength="1388">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="290.859" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0973" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.765" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14808">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=63" index="62" defaultArrayLength="1365">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="291.195" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.7428" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.34" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14560">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=65" index="64" defaultArrayLength="1301">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="291.868" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.015" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.93" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="13880">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=66" index="65" defaultArrayLength="1315">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="292.204" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="109.076" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.74" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=67" index="66" defaultArrayLength="1368">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="292.54" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.936" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.292" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14592">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=69" index="68" defaultArrayLength="1351">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="293.213" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.805" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.32" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=70" index="69" defaultArrayLength="1394">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="293.549" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.936" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.6" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14872">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=71" index="70" defaultArrayLength="1409">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="293.886" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110.089" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15032">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=72" index="71" defaultArrayLength="1363">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="294.222" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="104.476" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.06" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14540">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=74" index="73" defaultArrayLength="1423">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="294.895" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="109.132" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.24" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15180">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=75" index="74" defaultArrayLength="1381">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="295.231" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.2734" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.42" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14732">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=76" index="75" defaultArrayLength="1429">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="295.567" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.1909" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.54" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15244">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=77" index="76" defaultArrayLength="1437">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="295.903" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0381" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.3" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15328">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=78" index="77" defaultArrayLength="1405">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="296.24" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.8776" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.96" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14988">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=79" index="78" defaultArrayLength="1395">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="296.576" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.008" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.89" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14880">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=80" index="79" defaultArrayLength="1377">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="296.912" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.954" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.9" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14688">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=81" index="80" defaultArrayLength="1352">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="297.249" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.4971" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14424">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=82" index="81" defaultArrayLength="1342">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="297.586" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.6416" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1001.06" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14316">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=83" index="82" defaultArrayLength="1362">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="297.923" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.6236" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.29" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14528">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=85" index="84" defaultArrayLength="1413">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="298.595" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="116.067" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.76" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15072">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=86" index="85" defaultArrayLength="1425">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="298.932" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.856" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="994.452" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15200">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=87" index="86" defaultArrayLength="1378">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="299.268" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.086" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.9" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14700">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=89" index="88" defaultArrayLength="1459">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="299.941" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="94.8068" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.3" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15564">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=90" index="89" defaultArrayLength="1472">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="300.277" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.6354" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.73" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
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+					</scan>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=91" index="90" defaultArrayLength="1510">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="300.613" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.025" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="996.983" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=92" index="91" defaultArrayLength="1514">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="300.95" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="105.023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.52" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="16152">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=93" index="92" defaultArrayLength="1487">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
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+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="98.4145" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.315" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
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+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=94" index="93" defaultArrayLength="1398">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="301.622" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.9135" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.32" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14912">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=95" index="94" defaultArrayLength="1385">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="301.958" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="102.912" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14776">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=96" index="95" defaultArrayLength="1413">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="302.295" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.417" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.83" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15072">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=97" index="96" defaultArrayLength="1434">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="302.631" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="102.284" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.87" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15296">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=98" index="97" defaultArrayLength="1341">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="302.968" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="103.501" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.78" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14304">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=99" index="98" defaultArrayLength="1379">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="303.304" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100.497" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.43" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14712">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=100" index="99" defaultArrayLength="1375">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="303.641" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.009" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.95" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14668">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=102" index="101" defaultArrayLength="1390">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="304.314" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="101.734" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.48" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14828">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=103" index="102" defaultArrayLength="1334">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="304.65" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="96.6412" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.862" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14232">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=104" index="103" defaultArrayLength="1350">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="304.986" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="107.732" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.43" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14400">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=105" index="104" defaultArrayLength="1396">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="305.323" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.9752" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.35" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14892">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=106" index="105" defaultArrayLength="1390">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="305.659" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110.574" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.73" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14828">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=107" index="106" defaultArrayLength="1370">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="305.995" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.091" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="998.682" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14616">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+			</spectrum>
+			<spectrum id="spectrum=108" index="107" defaultArrayLength="1404">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="306.332" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
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+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="99.4993" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.44" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=109" index="108" defaultArrayLength="1356">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="306.668" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="112.518" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.45" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14464">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=111" index="110" defaultArrayLength="1403">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="307.34" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="111.965" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.86" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="14968">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="spectrum=112" index="111" defaultArrayLength="1473">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan externalSpectrumID="1">
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="307.678" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+					<scanWindowList count="1">
+						<scanWindow>
+							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="97.4734" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15712">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
\ No newline at end of file
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+++ b/test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.summary.html	Mon Sep 11 09:15:33 2023 +0000
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+<!DOCTYPE html>
+<HTML lang='en'>
+<HEAD>
+<meta http-equiv='Content-Type' content='text/html; charset=UTF-8' />
+<title>[W4M] XCMS analysis summary</title>
+<style>
+table, tr, td, th { border: 1px solid #000000; border-collapse:collapse; }
+td, th { padding: 5px; padding-right: 12px; }
+th { background: #898989; text-align:left;color: white;}
+h2 { color: #FFA212; }
+ul li { margin-bottom:10px; }
+</style>
+</HEAD>
+<BODY>
+<div><h1>___ XCMS analysis summary using Workflow4Metabolomics ___</h1>
+By: planemo@galaxyproject.org - 
+Date: 230525-08:53:25
+</div>
+<h2>Samples used:</h2>
+<div><table>
+<tr><th>sample</th><th>filename</th></tr>
+<tr><td>ko15</td><td>ko15.CDF</td></tr><tr><td>ko16</td><td>ko16.CDF</td></tr><tr><td>wt15</td><td>wt15.CDF</td></tr><tr><td>wt16</td><td>wt16.CDF</td></tr>
+</table>
+
+</div>
+<h2>Function launched:</h2>
+<div><table>
+<tr><th>timestamp<sup>***</sup></th><th>function</th><th>argument</th><th>value</th></tr>
+<tr><td>Mon May 11 09:37:30 2020</td><td>Peak detection</td><td colspan='2'><pre>
+Object of class:  CentWaveParam 
+Parameters:
+ ppm: 25 
+ peakwidth: 20, 50 
+ snthresh: 10 
+ prefilter: 3, 100 
+ mzCenterFun: wMean 
+ integrate: 1 
+ mzdiff: -0.001 
+ fitgauss: FALSE 
+ noise: 0 
+ verboseColumns: FALSE 
+ roiList length: 0 
+ firstBaselineCheck TRUE 
+ roiScales length: 0 
+</pre></td></tr>
+<tr><td>Mon May 11 09:37:49 2020</td><td>Peak grouping</td><td colspan='2'><pre>
+Object of class:  PeakDensityParam 
+Parameters:
+ sampleGroups: character of length 4 
+ bw: 5 
+ minFraction: 0.3 
+ minSamples: 1 
+ binSize: 0.01 
+ maxFeatures: 50 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:08 2020</td><td>Retention time correction</td><td colspan='2'><pre>
+Object of class:  PeakGroupsParam 
+Parameters:
+ minFraction: 0.85 
+ extraPeaks: 1 
+ smooth: loess 
+ span: 0.2 
+ family: gaussian 
+ subset:  
+ number of peak groups: 53 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:09 2020</td><td>Peak grouping</td><td colspan='2'><pre>
+Object of class:  PeakDensityParam 
+Parameters:
+ sampleGroups: character of length 4 
+ bw: 20 
+ minFraction: 0.4 
+ minSamples: 1 
+ binSize: 0.25 
+ maxFeatures: 50 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:18 2020</td><td>Missing peak filling</td><td colspan='2'><pre>
+Object of class:  FillChromPeaksParam 
+Parameters:
+ expandMz: 0 
+ expandRt: 0 
+ ppm: 0 
+</pre></td></tr>
+</table>
+<br/><sup>***</sup>timestamp format: DD MM dd hh:mm:ss YYYY or yymmdd-hh:mm:ss
+</div>
+<h2>Informations about the XCMSnExp object:</h2>
+<div><pre>
+MSn experiment data ("XCMSnExp")
+Object size in memory: 1.55 Mb
+- - - Spectra data - - -
+ MS level(s): 1 
+ Number of spectra: 5112 
+ MSn retention times: 41:38 - 75:7 minutes
+- - - Processing information - - -
+Data loaded [Mon May 11 09:37:30 2020] 
+ MSnbase version: 2.10.1 
+- - - Meta data  - - -
+phenoData
+  rowNames: 1 2 3 4
+  varLabels: sample_name sample_group
+  varMetadata: labelDescription
+Loaded from:
+  [1] ko15.CDF...  [4] wt16.CDF
+  Use 'fileNames(.)' to see all files.
+protocolData: none
+featureData
+  featureNames: F1.S0001 F1.S0002 ... F4.S1278 (5112 total)
+  fvarLabels: fileIdx spIdx ... spectrum (31 total)
+  fvarMetadata: labelDescription
+experimentData: use 'experimentData(object)'
+- - - xcms preprocessing - - -
+Chromatographic peak detection:
+ method: centWave 
+ 15405 peaks identified in 4 samples.
+ On average 3851 chromatographic peaks per sample.
+Alignment/retention time adjustment:
+ method: peak groups 
+Correspondence:
+ method: chromatographic peak density 
+ 6349 features identified.
+ Median mz range of features: 0
+ Median rt range of features: 0
+ 6154 filled peaks (on average 1538.5 per sample).
+</pre></div>
+<h2>Informations about the xcmsSet object:</h2>
+<div><pre>
+An "xcmsSet" object with 4 samples
+
+Time range: 2509.2-4481.8 seconds (41.8-74.7 minutes)
+Mass range: 200.1-600 m/z
+Peaks: 15405 (about 3851 per sample)
+Peak Groups: 6349 
+Sample classes: KO, WT 
+
+Feature detection:
+ o Peak picking performed on MS1.
+ o Scan range limited to  1 - 1278 
+Profile settings: method = bin
+                  step = 0.1
+
+Memory usage: 3.98 MB
+</pre></div>
+<h2>Citations:</h2>
+<div><ul>
+<li>To cite the <b>XCMS</b> package in publications use:
+<ul>
+<li>Smith, C.A. and Want, E.J. and O'Maille, G. and Abagyan,R. and Siuzdak, G.XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching and identification, Analytical Chemistry, 78:779-787 (2006)</li>
+<li>Ralf Tautenhahn, Christoph Boettcher, Steffen Neumann: Highly sensitive feature detection for high resolution LC/MS BMC Bioinformatics, 9:504 (2008)</li>
+<li>H. Paul Benton, Elizabeth J. Want and Timothy M. D. Ebbels Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data Bioinformatics, 26:2488 (2010)</li>
+</ul>
+</li>
+<li>To cite the <b>CAMERA</b> package in publications use:
+<ul>
+<li>Kuhl, C., Tautenhahn, R., Boettcher, C., Larson, T. R. and Neumann,S. CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets. Analytical Chemistry, 84:283-289 (2012)</li>
+</ul>
+</li>
+<li>To cite the <b>Workflow4Metabolimics (W4M)</b> project in publications use:
+<ul>
+<li>Franck Giacomoni, Gildas Le Corguillé, Misharl Monsoor, Marion Landi, Pierre Pericard, Mélanie Pétéra, Christophe Duperier, Marie Tremblay-Franco, Jean-François Martin, Daniel Jacob, Sophie Goulitquer, Etienne A. Thévenot and Christophe Caron (2014). Workflow4Metabolomics: A collaborative research infrastructure for computational metabolomics. Bioinformatics  doi:10.1093/bioinformatics/btu813</li>
+</ul>
+</li>
+</ul></div>
+</BODY>
+</HTML>
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/faahKO.xset.group.dataMatrix.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.dataMatrix.tsv	Mon Sep 11 09:15:33 2023 +0000
@@ -0,0 +1,8373 @@
+name	ko15	ko16	wt15	wt16
+M200T2877	NA	506848.884266667	NA	NA
+M200T3188	NA	4333.4849999999	NA	NA
+M200T3483	6029.94499999992	NA	NA	NA
+M200T3874	1144.01499999999	NA	NA	NA
+M200T3672	NA	NA	5108.15999999988	NA
+M200T3523	NA	NA	4586.52650000006	NA
+M200T3980	NA	NA	NA	1242.61000000004
+M200T3811	NA	NA	1018.81499999998	NA
+M201T3548	NA	2863.6449999999	NA	NA
+M201T3778	NA	NA	1680.81000000006	NA
+M201T4055	NA	NA	1339.64000000005	NA
+M201T3270	NA	NA	4090.91000000014	NA
+M201T2559	NA	14307.2299999999	NA	NA
+M201T3630	NA	NA	NA	2931.24499999993
+M201T3141	NA	254581.758476187	NA	NA
+M201T3991	NA	NA	1657.33500000006	NA
+M201T3683	NA	NA	2906.20499999993	NA
+M201T3802	NA	NA	NA	3245.80999999992
+M201T3506	4023.61499999999	NA	NA	NA
+M201T4059	NA	NA	1275.47500000004	NA
+M201T3885	NA	1220.70000000004	NA	NA
+M201T4040	NA	NA	NA	1220.69999999998
+M201T3930	NA	NA	1284.72816666668	NA
+M201T4157	NA	774.575999999962	NA	NA
+M202T4013	NA	NA	831.015000000029	NA
+M202T3852	892.050000000031	NA	NA	NA
+M202T3298	2759.095	NA	NA	NA
+M202T3285	NA	3872.96250000005	NA	NA
+M202T3318	3588.54500000001	NA	NA	NA
+M202T3170	7682.58500000004	NA	NA	NA
+M202T4062	NA	NA	754.233600000007	NA
+M202T3758	NA	NA	1151.71733333335	NA
+M202T3375	9879.84499999977	NA	NA	NA
+M202T4035	NA	688.600000000024	NA	NA
+M202T3897	NA	841.96999999998	NA	NA
+M202T4145	NA	NA	NA	732.419999999983
+M202T3190	NA	3806.07999999999	NA	NA
+M202T3267	77227.3769090911	NA	NA	NA
+M202T4012	NA	1629.165	NA	NA
+M202T3936	NA	NA	1461.71	NA
+M202T2896	36435.3079999996	NA	NA	NA
+M202T3295	NA	NA	NA	3372.57500000002
+M203T4041	NA	NA	NA	978.124999999977
+M203T3320	NA	NA	NA	1136.19000000004
+M203T3310	NA	1694.89499999996	NA	NA
+M203T3972	NA	NA	2796.65500000002	NA
+M203T4143	NA	1020.37999999998	NA	NA
+M203T3353	NA	2974.74816666671	NA	NA
+M203T3794	NA	2690.23500000009	NA	NA
+M203T3725	NA	NA	NA	3345.96999999992
+M203T2683	NA	NA	NA	6346.07499999991
+M203T4181	NA	804.409999999981	NA	NA
+M203T3325	3852.53759999981	NA	NA	NA
+M203T4060	NA	NA	NA	1550.91499999999
+M204T3517	NA	NA	967.169999999987	NA
+M204T4132	NA	NA	NA	793.455000000074
+M204T3059	3905.96266666662	NA	NA	NA
+M204T3661	3002.85120000003	NA	NA	NA
+M204T4018	1111.14999999999	NA	NA	NA
+M204T3838	NA	NA	1676.11500000006	NA
+M204T4146	NA	NA	NA	1089.24000000004
+M204T2625	NA	NA	3518.12000000012	NA
+M204T3401	NA	NA	NA	1586.91
+M204T4077	NA	1062.63500000004	NA	NA
+M204T3706	NA	NA	NA	1446.05999999997
+M204T3602	NA	NA	NA	1032.90000000004
+M205T3580	NA	NA	NA	2466.43999999994
+M205T2591	NA	NA	NA	9189.67999999988
+M205T2788	1924712.01585714	1757150.9648	2129885.09357143	1634341.9855862
+M205T4035	2600.69759999987	NA	NA	NA
+M205T3778	2777.8750000001	NA	5180.14999999997	NA
+M205T3756	NA	NA	2425.44000000002	NA
+M205T3919	NA	3392.55866666671	NA	NA
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+M206T3345	NA	NA	641.649999999985	NA
+M206T3295	NA	NA	NA	1023.50999999998
+M206T3093	NA	NA	NA	4682.47999999989
+M206T3196	NA	10174.0649999999	NA	NA
+M206T4099	1685.41525000004	NA	NA	NA
+M206T2783	213659.293920001	NA	253825.557279999	241844.442068965
+M206T3448	NA	NA	NA	3090.62812500006
+M206T2539	NA	NA	9324.27000000002	NA
+M206T3185	1931.20999999997	NA	NA	NA
+M206T3433	NA	NA	NA	2558.77500000009
+M206T3551	NA	NA	3048.62	NA
+M206T3237	1713.67500000006	NA	NA	NA
+M206T3262	NA	NA	NA	3137.82499999993
+M206T3699	NA	NA	NA	1953.12000000007
+M206T4052	NA	NA	NA	1505.46128571426
+M206T3357	NA	NA	NA	1536.82999999996
+M206T3674	NA	NA	NA	2237.94999999995
+M206T3766	NA	NA	NA	2529.03999999997
+M206T3777	NA	NA	NA	3962.32680000009
+M206T3375	NA	NA	NA	2723.09999999996
+M206T3300	NA	NA	NA	3643.31999999999
+M207T3586	NA	NA	NA	6897.63840000006
+M207T3137	NA	9225.67499999978	NA	NA
+M207T2864	NA	12172.5700000004	NA	NA
+M207T3771	NA	NA	NA	4175.41999999994
+M207T3179	NA	6866.59314285725	NA	NA
+M207T2719	NA	451863.663	364609.769939392	360908.933642857
+M207T3796	10555.4061538462	NA	NA	NA
+M207T4090	NA	NA	2114.31500000007	NA
+M207T3603	5669.9950000002	NA	NA	NA
+M207T3442	NA	5000.17500000017	NA	NA
+M207T2907	NA	NA	NA	8494.8200000003
+M207T3670	NA	NA	NA	8972.14499999979
+M208T3296	NA	3746.60999999993	NA	NA
+M208T3310	NA	NA	1258.25999999998	NA
+M208T4120	NA	769.979999999982	NA	NA
+M208T3040	NA	5546.35999999993	NA	NA
+M208T4080	NA	NA	NA	1125.1551111111
+M208T3271	4540.06500000016	NA	NA	NA
+M208T2869	2835.77999999993	NA	NA	NA
+M208T3113	NA	3420.65280000003	NA	NA
+M208T2966	NA	NA	4039.26499999995	NA
+M209T4030	NA	1087.67500000004	NA	NA
+M209T3764	NA	1698.02500000006	NA	NA
+M209T3012	5637.12999999987	NA	9083.26000000032	NA
+M209T2589	NA	18319.89	NA	NA
+M209T2600	NA	NA	24254.3700000002	NA
+M209T2990	NA	NA	5201.39519999974	NA
+M209T3631	5375.08800000005	NA	NA	NA
+M209T2669	NA	NA	NA	7860.99500000027
+M209T3869	NA	2158.13499999995	NA	NA
+M209T3065	9503.37742857158	NA	NA	NA
+M209T4096	NA	NA	NA	2665.02469999998
+M209T4130	NA	1666.72500000006	NA	NA
+M209T3146	NA	NA	NA	7450.59876923079
+M209T3894	NA	2065.79999999997	NA	NA
+M209T3450	3018.88499999993	NA	NA	NA
+M209T2927	NA	NA	6851.56999999991	NA
+M209T3229	6522.45688888881	NA	NA	NA
+M209T3617	NA	NA	NA	3733.90646153847
+M209T4123	NA	796.584999999981	1057.82733333335	NA
+M209T4084	1269.21499999997	NA	NA	NA
+M210T3922	NA	726.067200000006	NA	NA
+M210T3965	NA	856.054999999988	NA	NA
+M210T4013_1	NA	NA	2208.21500000008	NA
+M210T2672	NA	NA	NA	6830.60142857154
+M210T3187	7101.62092307694	NA	NA	NA
+M210T4013_2	NA	998.470000000035	NA	NA
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+M210T3940	NA	NA	1164.28559999999	NA
+M210T2997	NA	4831.15499999997	NA	NA
+M210T3454	NA	NA	2842.0400000001	NA
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+M210T3113	NA	2700.84480000002	NA	NA
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+M210T3018	7567.85640000017	NA	NA	NA
+M210T2777	NA	2977.81440000003	NA	NA
+M210T3315	NA	4098.21120000004	NA	NA
+M210T2548	6410.23999999985	NA	NA	NA
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+M211T3307	NA	3286.49999999996	NA	NA
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+M211T4176	NA	NA	1513.35499999996	NA
+M211T4091	3474.30000000012	NA	NA	NA
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+M211T3528	NA	4192.63499999994	NA	NA
+M211T4157	943.694999999942	NA	NA	NA
+M212T4232	NA	906.135000000032	NA	NA
+M212T4079	NA	NA	1095.50000000004	NA
+M212T3683	NA	NA	8322.67000000002	NA
+M212T3700	NA	NA	NA	3029.84000000011
+M212T3381	2824.8250000001	NA	NA	NA
+M212T3454	5203.62500000018	NA	NA	NA
+M212T3323	NA	NA	NA	1763.75499999999
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+M212T3913	NA	NA	NA	4057.92152380953
+M212T4130	NA	953.084999999978	NA	NA
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+M212T3774	NA	NA	NA	4762.29500000001
+M212T3176	NA	NA	3095.57000000011	NA
+M212T3963	NA	NA	838.732800000007	NA
+M212T3935	NA	NA	1197.22500000004	NA
+M212T3799	NA	NA	1062.49919999995	NA
+M213T4090	NA	NA	NA	1056.24000000001
+M213T3702	NA	NA	NA	2142.48500000007
+M213T3844	1566.56499999996	NA	NA	NA
+M213T3797	NA	3184.77499999996	NA	NA
+M213T3907	NA	1230.08999999997	NA	NA
+M213T2691	NA	5023.65000000018	NA	NA
+M213T4138	NA	NA	NA	1228.52499999999
+M213T3484	8261.63499999989	NA	NA	NA
+M213T3900	1081.29983333335	NA	NA	NA
+M213T3839	NA	NA	NA	5720.0750000002
+M213T2869	NA	9848.54499999999	NA	NA
+M213T3289	NA	5371.08000000019	NA	NA
+M213T3159	NA	NA	NA	5394.55499999996
+M213T3749	NA	NA	1270.77999999997	NA
+M213T3972	NA	1190.96500000001	NA	NA
+M213T4015	2421.05500000008	NA	NA	NA
+M214T2847	6175.48999999992	NA	NA	NA
+M214T3145	5062.77500000018	NA	NA	NA
+M214T4129	NA	1702.71999999989	NA	NA
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+M214T3833	NA	12206.5125000001	NA	NA
+M214T2993	NA	NA	4609.90079999977	NA
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+M223T2811	NA	11131.9872000001	NA	NA
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+M224T2976	16924.983409091	NA	NA	NA
+M224T3102	NA	NA	NA	6100.36999999992
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+M225T2857	NA	NA	17025.0240000002	NA
+M225T3850	NA	40008.0076190477	NA	NA
+M225T3653	387362.864363635	NA	NA	NA
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+M413T3629	879851.468967744	499959.972750004	351490.355863637	461421.469999998
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+M589T3531	2585.14399999993	NA	NA	NA
+M590T2547	NA	3405.25866666667	NA	NA
+M590T4051	NA	NA	4159.7699999999	NA
+M590T4181	NA	NA	NA	1410.06500000005
+M590T4407	NA	1159.66499999993	NA	NA
+M590T4228	NA	957.692571428547	NA	NA
+M590T4428	NA	1508.52228571425	NA	NA
+M590T2541	NA	NA	NA	9469.31075
+M590T2573	1716.80500000006	NA	NA	NA
+M590T2587	NA	NA	NA	3791.99499999991
+M590T2814	NA	NA	3737.21999999991	NA
+M590T2562	NA	NA	2878.0350000001	NA
+M590T2678	3998.57500000003	NA	NA	NA
+M590T3345	NA	5205.18999999997	NA	NA
+M590T3292	3367.44959999983	NA	NA	NA
+M590T3370	NA	NA	NA	6954.86000000004
+M590T3211	NA	107994.899166667	NA	68701.9350000024
+M590T3830	NA	NA	NA	5230.22999999988
+M590T3814	NA	4626.13999999989	NA	NA
+M590T3697	20857.6635000003	NA	NA	NA
+M590T4375	NA	NA	1045.42000000004	NA
+M590T2523	NA	NA	NA	7202.13
+M590T2874	NA	NA	NA	4932.35466666673
+M590T4043	NA	NA	13232.075	NA
+M590T3911	NA	NA	9028.10040000006	NA
+M590T4226	NA	NA	774.675000000072	NA
+M590T2863	NA	28486.9035652175	NA	NA
+M590T3215	NA	NA	NA	244386.012454545
+M590T3195	NA	NA	53727.127714286	NA
+M590T2993	433657.276956523	1571252.33138461	4741323.17120001	NA
+M590T4433	NA	NA	NA	807.540000000075
+M590T3711	NA	NA	9817.24500000008	NA
+M590T2656	NA	4841.85216666667	NA	NA
+M590T4412	NA	NA	NA	1723.06500000001
+M590T4443	NA	NA	NA	1322.42500000005
+M590T2908	NA	258693.624736841	NA	NA
+M590T2905	NA	NA	94223.9550000033	NA
+M590T3927	7940.80999999995	NA	NA	NA
+M591T4172	1663.4431428571	NA	NA	1768.44999999993
+M591T2838	NA	NA	NA	1458.57999999997
+M591T2678	3314.66999999992	NA	NA	NA
+M591T2578	NA	2599.13280000002	NA	NA
+M591T2932	NA	24496.9450000002	NA	NA
+M591T3063	NA	NA	NA	3937.53999999995
+M591T2627	NA	NA	NA	36794.7125333336
+M591T3839	NA	NA	NA	3369.44500000012
+M591T4181	NA	NA	995.340000000035	NA
+M591T3465	NA	17327.0287058822	NA	NA
+M591T3008	NA	165511.540500001	NA	NA
+M591T2614	NA	NA	NA	11015.5950624999
+M591T2955	NA	NA	64886.4055384617	NA
+M591T2997	NA	441170.950500002	1834677.02934376	NA
+M591T3454	NA	NA	NA	11010.7536666667
+M591T2727	NA	NA	5533.83999999987	NA
+M591T2767	NA	NA	NA	2053.27999999997
+M591T3683	5832.75499999992	NA	NA	NA
+M591T3695	NA	NA	NA	2843.60499999996
+M591T3587	NA	NA	NA	3503.58720000003
+M591T2935	NA	NA	NA	3724.69999999991
+M591T4132	NA	NA	NA	83763.9487499999
+M591T2839	NA	NA	6285.03999999985	NA
+M591T3570	NA	8915.80500000031	NA	NA
+M591T3156	NA	4936.00999999993	NA	NA
+M591T4436	NA	NA	NA	1611.86416666663
+M592T3650	NA	NA	4263.06000000015	NA
+M592T2936	NA	NA	5669.9950000002	NA
+M592T4170	3949.9115294118	NA	NA	NA
+M592T3348	1527.44000000005	NA	NA	NA
+M592T2553	NA	NA	NA	3610.45499999995
+M592T2572	NA	NA	2874.90499999993	NA
+M592T3433	NA	4748.21000000017	NA	NA
+M592T2578	NA	NA	3258.32999999992	NA
+M592T3093	NA	NA	7439.05920000007	NA
+M592T2961	NA	4453.98999999992	NA	NA
+M592T3151	NA	NA	6154.75169999996	NA
+M592T2530	NA	7238.12499999993	NA	NA
+M592T3107	NA	160126.864615384	NA	214160.291653848
+M592T3049	173415.503238095	NA	215762.120608697	NA
+M592T3746	4009.53000000014	NA	NA	NA
+M592T3681	NA	11731.2399999997	NA	NA
+M592T3710	NA	NA	11740.6299999999	NA
+M592T3789	7255.34000000025	NA	NA	NA
+M592T3670	NA	62748.6750000007	NA	NA
+M592T2983	NA	NA	238581.803131579	NA
+M592T2994	NA	NA	218164.758407406	NA
+M592T3126	6572.16000000006	NA	NA	NA
+M592T4217	NA	NA	NA	4004.66440000003
+M592T4135	NA	NA	NA	41120.7975652181
+M592T3412	NA	NA	NA	2800.99200000002
+M592T2963	NA	5458.71999999996	NA	NA
+M592T4271	NA	NA	956.214999999941	NA
+M592T2742	4768.55500000001	NA	NA	NA
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+M592T3922	NA	NA	NA	7301.35680000006
+M592T2722	NA	NA	NA	1137.75500000004
+M592T3304	NA	NA	2291.15999999997	NA
+M592T3484	NA	NA	20299.6149999995	NA
+M593T2891	NA	NA	29562.5258999998	NA
+M593T2827	NA	NA	NA	2914.02999999993
+M593T3508	NA	88532.0499999994	NA	NA
+M593T2899	NA	NA	47352.2049999998	NA
+M593T2916	NA	31245.2541538455	NA	NA
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+M593T2525	NA	3552.54999999995	NA	NA
+M593T2573	NA	4846.80500000017	NA	NA
+M593T3226	NA	NA	NA	3136.26000000011
+M593T3483	79368.9749999999	NA	33700.7100000001	NA
+M593T3434	NA	NA	NA	3574.45999999995
+M593T3112	NA	NA	NA	50102.0830434778
+M593T4038	NA	NA	11188.1849999999	NA
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+M593T3861	5691.57436363634	NA	NA	NA
+M593T4068	7208.06099999989	NA	NA	NA
+M593T3260	NA	51538.5767619048	NA	38053.2602105268
+M593T2720	NA	5323.86830769232	NA	NA
+M593T3735	NA	61548.3199999992	NA	NA
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+M593T3701	210828.499050003	880168.519999991	NA	NA
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+M593T4129	NA	NA	6722.76266666659	NA
+M593T3803	NA	NA	52034.5875	NA
+M593T3431	NA	5749.81000000001	NA	NA
+M593T3278	NA	NA	NA	3392.48640000003
+M594T3752	5546.10685714288	NA	NA	NA
+M594T4033	16488.2976000001	NA	NA	NA
+M594T3716	NA	1702922.89493334	NA	NA
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+M594T2747	NA	NA	NA	3262.87607142859
+M594T2609	NA	NA	NA	3439.70092307693
+M594T3044	NA	3026.70999999993	NA	NA
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+M594T3494	22486.9971428575	NA	NA	NA
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+M594T2602	161042.173000001	NA	NA	NA
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+M594T3703	68356.630588236	NA	NA	NA
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+M594T3310	NA	NA	7324.19999999999	NA
+M594T4364	NA	1164.21119999994	NA	NA
+M594T3761	NA	NA	NA	14048.3144615385
+M594T3602	575200.048499998	NA	NA	NA
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+M594T4354	NA	1481.93662500003	NA	NA
+M594T3259	NA	NA	NA	12816.72
+M594T3828	NA	NA	129274.651184211	NA
+M594T3612	NA	166249.127733331	NA	NA
+M594T2666	5148.84999999988	NA	NA	NA
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+M595T4026	NA	NA	NA	6245.91499999996
+M595T4306	NA	NA	NA	1220.70000000004
+M595T4177	NA	NA	NA	1093.93499999999
+M595T2659	NA	NA	NA	4982.95999999993
+M595T2758	4156.19733333339	NA	NA	NA
+M595T2727	NA	NA	NA	2565.03499999994
+M595T2602	60509.4258518521	NA	NA	NA
+M595T3007	NA	316155.893850002	NA	NA
+M595T2994	NA	NA	1007151.89818182	NA
+M595T2647	NA	NA	6429.01999999985	NA
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+M595T3791	127545.669125001	NA	NA	NA
+M595T4346	NA	NA	NA	907.700000000032
+M595T4199	6956.14718749993	NA	NA	NA
+M595T2541	NA	NA	4907.84000000017	NA
+M595T3666	NA	19763.4829285715	7058.81280000006	NA
+M595T3498	NA	22606.4250000001	NA	NA
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+M595T3780	17889.5149999996	NA	NA	NA
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+M595T4201	NA	NA	8118.931777778	NA
+M596T3841	11742.1950000004	NA	NA	NA
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+M596T4029	5818.66999999986	NA	NA	NA
+M596T2587	NA	NA	NA	5086.25000000001
+M596T2667	NA	NA	NA	1422.58499999997
+M596T2733	NA	NA	6131.67000000021	NA
+M596T3691	19928.7100000001	NA	NA	NA
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+M596T3101	4984.52500000017	NA	NA	NA
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+M596T2534	9774.59962500008	NA	NA	NA
+M596T3012	41813.4537333336	NA	NA	NA
+M596T3666	5483.05920000005	NA	NA	NA
+M596T4166	694.771199999966	NA	NA	NA
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+M596T4110	NA	NA	NA	2361.58499999995
+M596T4148	NA	3976.41089999986	NA	NA
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+M596T3182_1	6427.45500000007	NA	NA	NA
+M596T4141	NA	NA	NA	10722.852923077
+M596T3008	NA	20072.6899999995	NA	NA
+M596T3818	NA	3148506.80670835	NA	NA
+M596T3242	6313.21000000022	NA	NA	NA
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+M597T3968	5639.95966666667	NA	NA	NA
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+M597T3664	3813.49883333338	NA	NA	NA
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+M597T4082	NA	NA	27582.3906250001	NA
+M597T2922	NA	NA	NA	3881.19999999991
+M597T2539	NA	NA	NA	4424.01941666667
+M597T2791	NA	NA	23087.5229375002	NA
+M597T3021	NA	8213.12000000029	NA	NA
+M597T3813	NA	1186500.84141178	NA	NA
+M597T4130	15187.814210526	NA	NA	NA
+M598T2652	NA	NA	NA	5450.66280000004
+M598T2896	NA	NA	NA	2579.12000000009
+M598T3985	4690.30499999994	NA	NA	NA
+M598T3927	NA	NA	NA	5100.33500000001
+M598T3852	NA	NA	6475.97000000023	NA
+M598T4234	780.835199999962	NA	NA	NA
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+M598T2838	4328.7899999999	NA	NA	NA
+M598T3866	NA	NA	923.232000000008	NA
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+M598T3719	NA	NA	NA	48876.8056363635
+M598T3850	NA	19344.1924374998	NA	NA
+M598T4228_1	NA	NA	NA	852.92499999998
+M598T3702	NA	NA	NA	28572.205000001
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+M598T3400	NA	NA	4532.24000000016	NA
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+M598T4228_2	1558.64039999994	NA	NA	NA
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+M598T3371	NA	NA	NA	7501.04499999995
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+M599T2619	24597.6221333335	NA	NA	NA
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+M599T3744_1	NA	8220.94499999976	NA	NA
+M599T2885	NA	NA	NA	3269.28500000002
+M599T4196	1370.93999999996	NA	NA	NA
+M599T4163	NA	8068.71033333314	NA	5823.36499999964
+M599T3697	NA	NA	55051.9369090907	NA
+M599T3980	NA	15327.6100000005	NA	NA
+M599T3839	NA	NA	5238.05500000018	NA
+M599T4129	NA	NA	13849.6178571426	NA
+M599T3478	NA	NA	NA	6298.5500000001
+M599T3719	22852.13	NA	NA	NA
+M599T4048	798856.451441174	NA	897286.005000001	NA
+M599T3929	NA	NA	NA	2271127.28014893
+M599T3744_2	2472129.73859259	NA	NA	NA
+M599T3731	NA	NA	1909653.70493332	NA
+M599T3431	35592.8437333336	NA	NA	NA
+M599T4130	NA	NA	NA	707685.939314288
+M599T2847	NA	5415.77280000005	NA	NA
+M599T3810	79625.6350000028	NA	NA	NA
+M599T2974	NA	NA	NA	12502.4521250001
+M599T4127	NA	354770.43852632	NA	NA
+M599T3724	NA	NA	797434.72246154	NA
+M600T3407	3353.79499999992	NA	NA	NA
+M600T3005	NA	5849.96999999986	NA	NA
+M600T2730	NA	NA	NA	1760.62499999996
+M600T3609	NA	NA	NA	5001.73999999997
+M600T2523	NA	NA	3209.81499999996	NA
+M600T2562	NA	2928.1150000001	NA	NA
+M600T2606	6022.12000000021	NA	NA	2331.63714285708
+M600T2782	NA	NA	NA	2608.74386666668
+M600T3449	4671.52499999989	8782.77999999999	NA	NA
+M600T2542	NA	3639.80233333338	NA	NA
+M600T3348	2327.15500000008	NA	NA	NA
+M600T3207	7784.31000000027	NA	NA	NA
+M600T3079	NA	NA	NA	3430.04160000003
+M600T2846	NA	NA	NA	1987.33833333336
+M600T2966	9211.58999999991	NA	NA	NA
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/faahKO.xset.group.variableMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.variableMetadata.tsv	Mon Sep 11 09:15:33 2023 +0000
@@ -0,0 +1,8373 @@
+name	namecustom	mz	mzmin	mzmax	rt	rtmin	rtmax	npeaks	KO	WT	peakidx	ms_level
+M200T2877	M200.1T2877	200.100006103516	200.100006103516	200.100006103516	2876.967	2876.967	2876.967	1	1	0	2697	1
+M200T3188	M200.2T3188.4	200.199996948242	200.199996948242	200.199996948242	3188.392	3188.392	3188.392	1	1	0	3054	1
+M200T3483	M200.2T3482.6	200.199996948242	200.199996948242	200.199996948242	3482.604	3482.604	3482.604	1	1	0	1089	1
+M200T3874	M200.2T3873.8	200.199996948242	200.199996948242	200.199996948242	3873.842	3873.842	3873.842	1	1	0	1677	1
+M200T3672	M200.2T3672	200.199996948242	200.199996948242	200.199996948242	3671.963	3671.963	3671.963	1	0	1	6014	1
+M200T3523	M200.2T3523.3	200.199996948242	200.199996948242	200.199996948242	3523.293	3523.293	3523.293	1	0	1	5859	1
+M200T3980	M200.3T3980.3	200.300003051758	200.300003051758	200.300003051758	3980.259	3980.259	3980.259	1	0	1	8804	1
+M200T3811	M200.3T3811.2	200.300003051758	200.300003051758	200.300003051758	3811.244	3811.244	3811.244	1	0	1	6249	1
+M201T3548	M200.8T3548.3	200.800003051758	200.800003051758	200.800003051758	3548.332	3548.332	3548.332	1	1	0	3594	1
+M201T3778	M200.8T3778.4	200.800003051758	200.800003051758	200.800003051758	3778.38	3778.38	3778.38	1	0	1	6185	1
+M201T4055	M200.8T4055.4	200.800003051758	200.800003051758	200.800003051758	4055.377	4055.377	4055.377	1	0	1	6585	1
+M201T3270	M200.9T3269.8	200.900009155273	200.900009155273	200.900009155273	3269.77	3269.77	3269.77	1	0	1	5484	1
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+M370T4023	M370T4022.5	370	370	370	4022.513	4022.513	4022.513	1	1	0	4306	1
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+M372T4115	M372T4114.8	372	372	372	4114.845	4114.845	4114.845	1	0	1	6704	1
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+M374T2924	M374T2923.9	374	374	374	2923.916	2923.916	2923.916	1	1	0	417	1
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diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/faahKO_reduce.zip
Binary file test-data/faahKO_reduce.zip has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/ko15-raw.RData
Binary file test-data/ko15-raw.RData has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/ko15-xset.RData
Binary file test-data/ko15-xset.RData has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/ko16-raw.RData
Binary file test-data/ko16-raw.RData has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/ko16-xset.RData
Binary file test-data/ko16-xset.RData has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/noclass.merged.sampleMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/noclass.merged.sampleMetadata.tsv	Mon Sep 11 09:15:33 2023 +0000
@@ -0,0 +1,5 @@
+sample_name	class
+ko15	.
+ko16	.
+wt15	.
+wt16	.
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/roiList.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/roiList.txt	Mon Sep 11 09:15:33 2023 +0000
@@ -0,0 +1,2 @@
+scmin	scmax	mzmin	mzmax	length	intensity
+200	300	300	350	100	5000
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/sampleMetadata.tab
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tab	Mon Sep 11 09:15:33 2023 +0000
@@ -0,0 +1,6 @@
+wt16	WT
+ko16	KO
+wt15	WT
+ko15	KO
+ko10	KO
+foobar01	FOOBAR
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/sampleMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tsv	Mon Sep 11 09:15:33 2023 +0000
@@ -0,0 +1,5 @@
+sample_name	class
+ko15	KO
+ko16	KO
+wt15	WT
+wt16	WT
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/sampleMetadata_missing.tab
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata_missing.tab	Mon Sep 11 09:15:33 2023 +0000
@@ -0,0 +1,5 @@
+wt16	WT
+wt15	WT
+ko15	KO
+ko10	KO
+foobar01	FOOBAR
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/wt15-raw.RData
Binary file test-data/wt15-raw.RData has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/wt15-xset.RData
Binary file test-data/wt15-xset.RData has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/wt16-raw.RData
Binary file test-data/wt16-raw.RData has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 test-data/wt16-xset.RData
Binary file test-data/wt16-xset.RData has changed
diff -r 26d77e9ceb49 -r bb9ee352fce0 xcms_fillpeaks.r
--- a/xcms_fillpeaks.r	Wed Apr 07 10:34:07 2021 +0000
+++ b/xcms_fillpeaks.r	Mon Sep 11 09:15:33 2023 +0000
@@ -11,19 +11,21 @@
 
 #Import the different functions
 source_local <- function(fname) {
-  argv <- commandArgs(trailingOnly = FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep = "/"))
+  argv <- commandArgs(trailingOnly = FALSE)
+  base_dir <- dirname(substring(argv[grep("--file=", argv)], 8))
+  source(paste(base_dir, fname, sep = "/"))
 }
 source_local("lib.r")
 
 pkgs <- c("xcms", "batch")
 loadAndDisplayPackages(pkgs)
-cat("\n\n");
+cat("\n\n")
 
 
 # ----- ARGUMENTS -----
 cat("\tARGUMENTS INFO\n")
 args <- parseCommandArgs(evaluate = FALSE) #interpretation of arguments given in command line as an R list of objects
-write.table(as.matrix(args), col.names = F, quote = F, sep = "\t")
+write.table(as.matrix(args), col.names = FALSE, quote = FALSE, sep = "\t")
 
 cat("\n\n")
 
@@ -81,7 +83,7 @@
 xdata <- fillChromPeaks(xdata, param = fillChromPeaksParam)
 
 if (exists("intval")) {
-    getPeaklistW4M(xdata, intval, convertRTMinute, numDigitsMZ, numDigitsRT, naTOzero, "variableMetadata.tsv", "dataMatrix.tsv")
+  getPeaklistW4M(xdata, intval, convertRTMinute, numDigitsMZ, numDigitsRT, naTOzero, "variableMetadata.tsv", "dataMatrix.tsv")
 }
 
 cat("\n\n")