# HG changeset patch
# User workflow4metabolomics
# Date 1694423791 0
# Node ID 2b676d5eb848ec683a547d2fae98a8aac3bb6bf9
# Parent  d45a786cbc40136d01b4645d86f35b1b94aa7588
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 2cb157bd9a8701a3d6874e084032cbd050b8953e

diff -r d45a786cbc40 -r 2b676d5eb848 README.rst
--- a/README.rst	Wed Apr 07 12:06:33 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,73 +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 3.0.0.1 - 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 3.0.0.0 - 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.
-
-- NEW: a bunch of new options: PeakDensity.minSamples), MzClust.minSamples)
-
-- NEW: a new density plot
-
-- IMPROVEMENT: the advanced options are now in sections. It will allow you to access to all the parameters and to know their default values.
-
-
-**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: Add an option to export the peak list at this step without have to wait camara.annotate
-
-- IMPROVEMENT: xcms.group can deal with merged individual data from "xcms.xcmsSet Merger"
-
-- BUGFIX: the default value of "density" -> "Maximum number of groups to identify in a single m/z slice" which was of 5 have been changed to fix with the XMCS default values to 50
-
-
-**Version 2.0.6 - 06/07/2016**
-
-- UPGRADE: upgrate the xcms version from 1.44.0 to 1.46.0
-
-
-**Version 2.0.5 - 04/04/2016**
-
-- TEST: refactoring to pass planemo test using conda dependencies
-
-
-**Version 2.0.4 - 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 d45a786cbc40 -r 2b676d5eb848 abims_xcms_group.xml
--- a/abims_xcms_group.xml	Wed Apr 07 12:06:33 2021 +0000
+++ b/abims_xcms_group.xml	Mon Sep 11 09:16:31 2023 +0000
@@ -1,4 +1,4 @@
-<tool id="abims_xcms_group" name="xcms groupChromPeaks (group)" version="@TOOL_VERSION@+galaxy0">
+<tool id="abims_xcms_group" name="xcms groupChromPeaks (group)" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="@PROFILE@">
 
     <description>Perform the correspondence, the grouping of chromatographic peaks within and between samples.</description>
 
@@ -203,7 +203,7 @@
         </test>
         -->
         <!-- from retcor -->
-        <test>
+        <test expect_num_outputs="4">
             <param name="image" value="faahKO-single-class.xset.merged.group.retcor.RData" ftype="rdata"/>
             <conditional name="methods">
                 <param name="method" value="PeakDensity"/>
diff -r d45a786cbc40 -r 2b676d5eb848 lib.r
--- a/lib.r	Wed Apr 07 12:06:33 2021 +0000
+++ b/lib.r	Mon Sep 11 09:16:31 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 d45a786cbc40 -r 2b676d5eb848 macros_xcms.xml
--- a/macros_xcms.xml	Wed Apr 07 12:06:33 2021 +0000
+++ b/macros_xcms.xml	Mon Sep 11 09:16:31 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 d45a786cbc40 -r 2b676d5eb848 repository_dependencies.xml
--- a/repository_dependencies.xml	Wed Apr 07 12:06:33 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 d45a786cbc40 -r 2b676d5eb848 test-data/BPIs.pdf
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diff -r d45a786cbc40 -r 2b676d5eb848 test-data/MM14.mzML
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MM14.mzML	Mon Sep 11 09:16:31 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
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/TICs.pdf
Binary file test-data/TICs.pdf has changed
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/faahKO-single-class.xset.group.retcor.group.fillPeaks.dataMatrix.NAless.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO-single-class.xset.group.retcor.group.fillPeaks.dataMatrix.NAless.tsv	Mon Sep 11 09:16:31 2023 +0000
@@ -0,0 +1,8210 @@
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diff -r d45a786cbc40 -r 2b676d5eb848 test-data/faahKO-single-class.xset.group.retcor.group.fillPeaks.variableMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO-single-class.xset.group.retcor.group.fillPeaks.variableMetadata.tsv	Mon Sep 11 09:16:31 2023 +0000
@@ -0,0 +1,8210 @@
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diff -r d45a786cbc40 -r 2b676d5eb848 test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.summary.html
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.summary.html	Mon Sep 11 09:16:31 2023 +0000
@@ -0,0 +1,165 @@
+<!DOCTYPE html>
+<HTML lang='en'>
+<HEAD>
+<meta http-equiv='Content-Type' content='text/html; charset=UTF-8' />
+<title>[W4M] XCMS analysis summary</title>
+<style>
+table, tr, td, th { border: 1px solid #000000; border-collapse:collapse; }
+td, th { padding: 5px; padding-right: 12px; }
+th { background: #898989; text-align:left;color: white;}
+h2 { color: #FFA212; }
+ul li { margin-bottom:10px; }
+</style>
+</HEAD>
+<BODY>
+<div><h1>___ XCMS analysis summary using Workflow4Metabolomics ___</h1>
+By: planemo@galaxyproject.org - 
+Date: 230525-08:53:25
+</div>
+<h2>Samples used:</h2>
+<div><table>
+<tr><th>sample</th><th>filename</th></tr>
+<tr><td>ko15</td><td>ko15.CDF</td></tr><tr><td>ko16</td><td>ko16.CDF</td></tr><tr><td>wt15</td><td>wt15.CDF</td></tr><tr><td>wt16</td><td>wt16.CDF</td></tr>
+</table>
+
+</div>
+<h2>Function launched:</h2>
+<div><table>
+<tr><th>timestamp<sup>***</sup></th><th>function</th><th>argument</th><th>value</th></tr>
+<tr><td>Mon May 11 09:37:30 2020</td><td>Peak detection</td><td colspan='2'><pre>
+Object of class:  CentWaveParam 
+Parameters:
+ ppm: 25 
+ peakwidth: 20, 50 
+ snthresh: 10 
+ prefilter: 3, 100 
+ mzCenterFun: wMean 
+ integrate: 1 
+ mzdiff: -0.001 
+ fitgauss: FALSE 
+ noise: 0 
+ verboseColumns: FALSE 
+ roiList length: 0 
+ firstBaselineCheck TRUE 
+ roiScales length: 0 
+</pre></td></tr>
+<tr><td>Mon May 11 09:37:49 2020</td><td>Peak grouping</td><td colspan='2'><pre>
+Object of class:  PeakDensityParam 
+Parameters:
+ sampleGroups: character of length 4 
+ bw: 5 
+ minFraction: 0.3 
+ minSamples: 1 
+ binSize: 0.01 
+ maxFeatures: 50 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:08 2020</td><td>Retention time correction</td><td colspan='2'><pre>
+Object of class:  PeakGroupsParam 
+Parameters:
+ minFraction: 0.85 
+ extraPeaks: 1 
+ smooth: loess 
+ span: 0.2 
+ family: gaussian 
+ subset:  
+ number of peak groups: 53 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:09 2020</td><td>Peak grouping</td><td colspan='2'><pre>
+Object of class:  PeakDensityParam 
+Parameters:
+ sampleGroups: character of length 4 
+ bw: 20 
+ minFraction: 0.4 
+ minSamples: 1 
+ binSize: 0.25 
+ maxFeatures: 50 
+</pre></td></tr>
+<tr><td>Mon May 11 09:38:18 2020</td><td>Missing peak filling</td><td colspan='2'><pre>
+Object of class:  FillChromPeaksParam 
+Parameters:
+ expandMz: 0 
+ expandRt: 0 
+ ppm: 0 
+</pre></td></tr>
+</table>
+<br/><sup>***</sup>timestamp format: DD MM dd hh:mm:ss YYYY or yymmdd-hh:mm:ss
+</div>
+<h2>Informations about the XCMSnExp object:</h2>
+<div><pre>
+MSn experiment data ("XCMSnExp")
+Object size in memory: 1.55 Mb
+- - - Spectra data - - -
+ MS level(s): 1 
+ Number of spectra: 5112 
+ MSn retention times: 41:38 - 75:7 minutes
+- - - Processing information - - -
+Data loaded [Mon May 11 09:37:30 2020] 
+ MSnbase version: 2.10.1 
+- - - Meta data  - - -
+phenoData
+  rowNames: 1 2 3 4
+  varLabels: sample_name sample_group
+  varMetadata: labelDescription
+Loaded from:
+  [1] ko15.CDF...  [4] wt16.CDF
+  Use 'fileNames(.)' to see all files.
+protocolData: none
+featureData
+  featureNames: F1.S0001 F1.S0002 ... F4.S1278 (5112 total)
+  fvarLabels: fileIdx spIdx ... spectrum (31 total)
+  fvarMetadata: labelDescription
+experimentData: use 'experimentData(object)'
+- - - xcms preprocessing - - -
+Chromatographic peak detection:
+ method: centWave 
+ 15405 peaks identified in 4 samples.
+ On average 3851 chromatographic peaks per sample.
+Alignment/retention time adjustment:
+ method: peak groups 
+Correspondence:
+ method: chromatographic peak density 
+ 6349 features identified.
+ Median mz range of features: 0
+ Median rt range of features: 0
+ 6154 filled peaks (on average 1538.5 per sample).
+</pre></div>
+<h2>Informations about the xcmsSet object:</h2>
+<div><pre>
+An "xcmsSet" object with 4 samples
+
+Time range: 2509.2-4481.8 seconds (41.8-74.7 minutes)
+Mass range: 200.1-600 m/z
+Peaks: 15405 (about 3851 per sample)
+Peak Groups: 6349 
+Sample classes: KO, WT 
+
+Feature detection:
+ o Peak picking performed on MS1.
+ o Scan range limited to  1 - 1278 
+Profile settings: method = bin
+                  step = 0.1
+
+Memory usage: 3.98 MB
+</pre></div>
+<h2>Citations:</h2>
+<div><ul>
+<li>To cite the <b>XCMS</b> package in publications use:
+<ul>
+<li>Smith, C.A. and Want, E.J. and O'Maille, G. and Abagyan,R. and Siuzdak, G.XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching and identification, Analytical Chemistry, 78:779-787 (2006)</li>
+<li>Ralf Tautenhahn, Christoph Boettcher, Steffen Neumann: Highly sensitive feature detection for high resolution LC/MS BMC Bioinformatics, 9:504 (2008)</li>
+<li>H. Paul Benton, Elizabeth J. Want and Timothy M. D. Ebbels Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data Bioinformatics, 26:2488 (2010)</li>
+</ul>
+</li>
+<li>To cite the <b>CAMERA</b> package in publications use:
+<ul>
+<li>Kuhl, C., Tautenhahn, R., Boettcher, C., Larson, T. R. and Neumann,S. CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets. Analytical Chemistry, 84:283-289 (2012)</li>
+</ul>
+</li>
+<li>To cite the <b>Workflow4Metabolimics (W4M)</b> project in publications use:
+<ul>
+<li>Franck Giacomoni, Gildas Le Corguillé, Misharl Monsoor, Marion Landi, Pierre Pericard, Mélanie Pétéra, Christophe Duperier, Marie Tremblay-Franco, Jean-François Martin, Daniel Jacob, Sophie Goulitquer, Etienne A. Thévenot and Christophe Caron (2014). Workflow4Metabolomics: A collaborative research infrastructure for computational metabolomics. Bioinformatics  doi:10.1093/bioinformatics/btu813</li>
+</ul>
+</li>
+</ul></div>
+</BODY>
+</HTML>
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diff -r d45a786cbc40 -r 2b676d5eb848 test-data/noclass.merged.sampleMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
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@@ -0,0 +1,5 @@
+sample_name	class
+ko15	.
+ko16	.
+wt15	.
+wt16	.
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/roiList.txt	Mon Sep 11 09:16:31 2023 +0000
@@ -0,0 +1,2 @@
+scmin	scmax	mzmin	mzmax	length	intensity
+200	300	300	350	100	5000
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/sampleMetadata.tab
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tab	Mon Sep 11 09:16:31 2023 +0000
@@ -0,0 +1,6 @@
+wt16	WT
+ko16	KO
+wt15	WT
+ko15	KO
+ko10	KO
+foobar01	FOOBAR
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/sampleMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tsv	Mon Sep 11 09:16:31 2023 +0000
@@ -0,0 +1,5 @@
+sample_name	class
+ko15	KO
+ko16	KO
+wt15	WT
+wt16	WT
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/sampleMetadata_missing.tab
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata_missing.tab	Mon Sep 11 09:16:31 2023 +0000
@@ -0,0 +1,5 @@
+wt16	WT
+wt15	WT
+ko15	KO
+ko10	KO
+foobar01	FOOBAR
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/wt15-raw.RData
Binary file test-data/wt15-raw.RData has changed
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/wt15-xset.RData
Binary file test-data/wt15-xset.RData has changed
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/wt16-raw.RData
Binary file test-data/wt16-raw.RData has changed
diff -r d45a786cbc40 -r 2b676d5eb848 test-data/wt16-xset.RData
Binary file test-data/wt16-xset.RData has changed
diff -r d45a786cbc40 -r 2b676d5eb848 xcms_group.r
--- a/xcms_group.r	Wed Apr 07 12:06:33 2021 +0000
+++ b/xcms_group.r	Mon Sep 11 09:16:31 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", "RColorBrewer")
 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 @@
 getPlotChromPeakDensity(xdata, param = groupChromPeaksParam)
 
 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")