# HG changeset patch
# User workflow4metabolomics
# Date 1694424075 0
# Node ID 36480435e92bc29ce9edd99cf52f0fb649a184ad
# Parent  aa252eec922919580cd0ea4e6ee96c93dd984073
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 2cb157bd9a8701a3d6874e084032cbd050b8953e

diff -r aa252eec9229 -r 36480435e92b README.rst
--- a/README.rst	Wed Apr 07 12:08:25 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,78 +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+galaxy1 - 13/02/2020**
-
-- NEW: if a retention time ajustment have already been applied to your data. The function applyAdjustedRtime will replace raw retention times with adjusted retention times and so alloww to cumulate the ajustments.
-
-**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 3.4.4.1 - 30/04/2019**
-
-- BUGFIX: remove the pre-compute of the chromatograms which was memory consuming. Now, only xcms plot chromatogram will generate the Chromatograms.
-
-**Version 3.4.4.0 - 08/02/2019**
-
-- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS News_)
-
-**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: Obiwarp.(centerSample, response, distFun, gapInit, gapExtend, factorDiag, factorGap, localAlignment, initPenalty)
-
-- IMPROVEMENT: the advanced options are now in sections. It will allow you to access to all the parameters and to know their default values.
-
-- CHANGE: removing of the TIC and BPC plots. You can new use the dedicated tool "xcms plot chromatogram"
-
-
-**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 - 03/02/2017**
-
-- IMPROVEMENT: xcms.retcor can deal with merged individual data
-
-
-**Version 2.0.8 - 22/12/2016**
-
-- BUGFIX: when having only one group (i.e. one folder of raw data) the BPC and TIC pdf files do not contain any graph
-
-
-**Version 2.0.7 - 06/07/2016**
-
-- UPGRADE: upgrate the xcms version from 1.44.0 to 1.46.0
-
-
-**Version 2.0.6 - 04/04/2016**
-
-- TEST: refactoring to pass planemo test using conda dependencies
-
-
-**Version 2.0.5 - 10/02/2016**
-
-- BUGFIX: better management of errors. Datasets remained green although the process failed
-
-- BUGFIX: some pdf remained empty even when the process succeed
-
-- 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 aa252eec9229 -r 36480435e92b abims_xcms_refine.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/abims_xcms_refine.xml	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,264 @@
+<tool id="abims_xcms_refine" name="xcms refineChromPeaks (refine)" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="@PROFILE@">
+
+    <description>Remove or merge chromatographic peaks based on specific criteria.</description>
+
+    <macros>
+        <import>macros.xml</import>
+        <import>macros_xcms.xml</import>
+    </macros>
+
+    <expand macro="requirements"/>
+
+    <expand macro="stdio"/>
+
+    <command><![CDATA[
+        @COMMAND_RSCRIPT@/xcms_refine.r
+        image '$image'
+
+        method $methods.method
+        #if $methods.method == "CleanPeaks":
+            maxPeakwidth $methods.maxPeakwidth
+        #elif $methods.method == "FilterIntensity":
+            threshold $methods.threshold
+            nValues $methods.nValues
+            value $methods.value
+        #else:
+            expandRt $methods.expandRt
+            expandMz $methods.expandMz
+            ppm $methods.ppm
+            minProp $methods.minProp
+        #end if
+
+        msLevel $msLevel
+
+        @COMMAND_FILE_LOAD@
+
+        @COMMAND_LOG_EXIT@
+   ]]></command>
+
+    <inputs>
+        <param name="image" type="data" format="rdata.xcms.findchrompeaks" label="@INPUT_IMAGE_LABEL@" help="@INPUT_IMAGE_HELP@ from: findChromPeaks" />
+        <conditional name="methods">
+            <param name="method" type="select" label="Method for peak refinement" help="See the help section below">
+                <option value="CleanPeaks" selected="true">CleanPeaks - remove peaks that are too wide</option>
+                <option value="FilterIntensity">FilterIntensity - remove peaks with too low intensity</option>
+                <option value="MergeNeighboringPeaks">MergeNeighboringPeaks - combine peaks that are too close together</option>
+            </param>
+            <when value="CleanPeaks">
+                <param argument="maxPeakwidth" type="float" value="10" label="MaxPeakWidth" help="maximum peak width in seconds.  See CleanPeaks manual (linked in help below)." />
+            </when>
+            <when value="FilterIntensity">
+                <param argument="threshold" type="float" value="0" label="minimal required intensity" help="minimal required intensity for a peak to be retained.  Defaults to 0.0." />
+                <param argument="nValues" type="integer" value="1" label="minimum number of data points per peak" help="number of data points (per chromatographic peak) that have to be >= threshold. Defaults to 1." />
+                <param name="value" type="select" label="Definition of peak intensity" help="See the FilterIntensity manual (linked in help below). 'intb' requires centWave processed data">
+                    <option value="maxo" selected="true">maxo - use maximum peak intensities</option>
+                    <option value="into">into - use integrated peak intensities</option>
+                    <option value="intb">intb - use baseline-corrected integrated peak intensities</option>
+                </param>
+            </when>
+            <when value="MergeNeighboringPeaks">
+                <param argument="expandRt" type="float" value="2" label="rt expansion (seconds)" help="seconds of expansion of retention time window (on both sides) to check for overlapping peaks. Defaults to 2." />
+                <param argument="expandMz" type="float" value="0" label="m/z expansion (m/z units)" help="'m/z units' of expansion of m/z window (on both sides) to check for overlapping peaks. Defaults to 0." />
+                <param argument="ppm" type="float" value="10" label="ppm expansion (ppm units)" help="'relative 'm/z units' (in parts per million) of expansion of m/z window (on both sides) to check for overlapping peaks. Defaults to 10." />
+                <param argument="minProp" type="float" value="0.75" label="minimum proportion at midpoint" help="See MergeNeighboringPeaks manual (linked in help below).  Minimum proportion midway between peaks relative to the smaller peak's 'maxo' (maximal intensity at peak apex).  Defaults to 0.75." />
+            </when>
+        </conditional>
+        <param argument="msLevel" type="integer" value="1" label="msLevel for refinement" help="the MS level on which refinement should be performed. Defaults to 1." />
+
+        <expand macro="input_file_load"/>
+    </inputs>
+
+    <outputs>
+        <data name="xsetRData" format="rdata.xcms.findchrompeaks" label="${image.name.rsplit('.',1)[0]}.refine.RData" from_work_dir="xcmsSet.RData" />
+    </outputs>
+
+    <tests>
+        <!--
+            test 1 - MergeNeighboringPeaks method
+        -->
+        <test>
+            <param name="image" value="faahKO-single-class.xset.merged.group.RData" ftype="rdata"/>
+            <conditional name="methods">
+                <param name="method" value="MergeNeighboringPeaks"/>
+                <param name="expandRt" value="2" />
+                <param name="expandMz" value="0" />
+                <param name="ppm" value="10" />
+                <param name="minProp" value="0.75" />
+            </conditional>
+            <expand macro="test_file_load_single"/>
+            <assert_stderr>
+                <has_text text="Evaluating 547 peaks in file wt15.CDF for merging ... OK" />
+                <has_text text="Evaluating 547 peaks in file wt16.CDF for merging ... OK" />
+                <has_text text="Evaluating 558 peaks in file ko15.CDF for merging ... OK"/>
+                <has_text text="Evaluating 589 peaks in file ko16.CDF for merging ... OK" />
+                <has_text text="Merging reduced 9251 chromPeaks to 9093" />
+            </assert_stderr>
+            <assert_stdout>
+                <has_text text="object with 4 samples" />
+                <has_text text="Time range: 2506.1-4477.9 seconds (41.8-74.6 minutes)" />
+                <has_text text="Mass range: 200.1-600 m/z" />
+                <has_text text="Peaks: 9093 (about 2273 per sample)" />
+            </assert_stdout>
+        </test>
+        <!--
+            test 2 - FilterIntensity method
+        -->
+        <test>
+            <param name="image" value="faahKO-single-class.xset.merged.group.RData" ftype="rdata"/>
+            <conditional name="methods">
+                <param name="method" value="FilterIntensity"/>
+                <param name="threshold" value="1e5" />
+                <param name="nValues" value="3" />
+                <param name="value" value="into" />
+            </conditional>
+            <expand macro="test_file_load_single"/>
+            <assert_stderr>
+                <has_text text="Removed 9018 chromatographic peaks" />
+            </assert_stderr>
+            <assert_stdout>
+                <has_text text="object with 4 samples" />
+                <has_text text="Time range: 2657.9-4124.2 seconds (44.3-68.7 minutes)" />
+                <has_text text="Mass range: 256.1-599.4 m/z" />
+                <has_text text="Peaks: 233 (about 58 per sample)" />
+            </assert_stdout>
+        </test>
+        <!--
+            test 3 - CleanPeaks method
+        -->
+        <test>
+            <param name="image" value="faahKO-single-class.xset.merged.group.RData" ftype="rdata"/>
+            <conditional name="methods">
+                <param name="method" value="CleanPeaks"/>
+                <param name="maxPeakwidth" value="8" />
+            </conditional>
+            <expand macro="test_file_load_single"/>
+            <assert_stderr>
+                <has_text text="Removed 6037 of 9251 chromatographic peaks" />
+            </assert_stderr>
+            <assert_stdout>
+                <has_text text="object with 4 samples" />
+                <has_text text="Time range: 2524.9-4473.2 seconds (42.1-74.6 minutes)" />
+                <has_text text="Mass range: 200.2-600 m/z" />
+                <has_text text="Peaks: 3214 (about 804 per sample)" />
+            </assert_stdout>
+        </test>
+    </tests>
+
+    <help><![CDATA[
+
+.. class:: infomark
+
+**Authors**  Johannes Rainer Johannes.Rainer@eurac.edu and Mar Garcia-Aloy mar.garcia@fmach.it
+
+@HELP_AUTHORS_WRAPPERS@
+
+---------------------------------------------------
+
+
+=====================
+xcms refineChromPeaks
+=====================
+
+-----------
+Description
+-----------
+
+After peak identification with xcms findChromPeaks (xcmsSet), this tool refines those peaks.
+It either removes peaks that are too wide or removes peaks with too low intensity or combines peaks that are too close together.
+
+Note well that refineChromPeaks methods will always remove feature definitions,
+because a call to this method can change or remove identified chromatographic peaks, which may be part of features.
+Therefore it must only be run immediately after findChromPeaks (xcmsSet).
+
+-----------------
+Workflow position
+-----------------
+
+**Upstream tools**
+
+==================================== ======================== ==============================
+Name                                 Output file              Format
+==================================== ======================== ==============================
+xcms.findChromPeaks Merger (single)  xset.merged.RData        rdata.xcms.findchrompeaks
+------------------------------------ ------------------------ ------------------------------
+xcms.findChromPeaks (zip)            ``*``.raw.xset.RData     rdata.xcms.findchrompeaks
+==================================== ======================== ==============================
+
+
+**Downstream tools**
+
+==================================== ======================== =========================
+Name                                 Output file              Format
+==================================== ======================== =========================
+xcms.findChromPeaks Merger (single)  ``*``.raw.xset.RData     rdata.xcms.findchrompeaks
+------------------------------------ ------------------------ -------------------------
+xcms.groupChromPeaks (zip)           ``*``.raw.xset.RData     rdata.xcms.findchrompeaks
+==================================== ======================== =========================
+
+**General schema of the metabolomic workflow**
+
+This tool would appear between findChromPeaks and group, but only when the choice of peaks needs to be refined, e.g., to accommodate HILIC data.
+
+---------------------------------------------------
+
+----------
+Parameters
+----------
+
+Method to use for refinement
+----------------------------
+
+**CleanPeaks**
+
+    | Remove chromatographic peaks with too large rt width.
+    | See the CleanPeaks_manual_
+
+**FilterIntensity**
+
+    | Remove chromatographic peaks based on intensity.
+    | See the FilterIntensity_manual_
+
+**MergeNeighboringPeaks**
+
+    | Merge neighboring and overlapping chromatographic peaks.
+    | See the MergeNeighboringPeaks_manual_
+
+.. _CleanPeaks_manual: https://rdrr.io/bioc/xcms/man/refineChromPeaks-clean.html
+.. _FilterIntensity_manual: https://rdrr.io/bioc/xcms/man/refineChromPeaks-filter-intensity.html
+.. _MergeNeighboringPeaks_manual: https://rdrr.io/bioc/xcms/man/refineChromPeaks-merge.html
+
+@HELP_XCMS_MANUAL@
+
+------------
+Output files
+------------
+
+xset.RData: rdata.xcms.findchrompeaks format
+
+    | (single) RData files that are necessary in the second step of the workflow "xcms.groupChromPeaks" - must be merged first using "xcms.findChromPeaks Merger"
+    | (zip) RData file that is necessary in the second step of the workflow "xcms.groupChromPeaks".
+
+
+---------------------------------------------------
+
+Changelog/News
+--------------
+
+.. _news: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS
+
+
+**Version 3.6.1.0 - 08/02/2021**
+
+- NEW: first version of tool wrapper
+
+
+    ]]></help>
+
+    <citations>
+      <citation type="doi">10.5281/zenodo.3909299</citation>
+      <expand macro="citation_w4m"/>
+      <citation type="doi">10.1021/ac051437y</citation>
+    </citations>
+
+
+</tool>
diff -r aa252eec9229 -r 36480435e92b abims_xcms_retcor.xml
--- a/abims_xcms_retcor.xml	Wed Apr 07 12:08:25 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,383 +0,0 @@
-<tool id="abims_xcms_retcor" name="xcms adjustRtime (retcor)" version="@TOOL_VERSION@+galaxy0">
-
-    <description>Retention Time Correction</description>
-
-    <macros>
-        <import>macros.xml</import>
-        <import>macros_xcms.xml</import>
-    </macros>
-
-    <expand macro="requirements"/>
-    <expand macro="stdio"/>
-
-    <command><![CDATA[
-        @COMMAND_RSCRIPT@/xcms_retcor.r
-        image '$image'
-
-        method $methods.method
-        #if $methods.method == "PeakGroups":
-            minFraction $methods.minFraction
-            extraPeaks $methods.extraPeaks
-            smooth $methods.smooth_cond.smooth
-            ## PeakGroupsSmoothLoess Advanced
-            span $methods.smooth_cond.PeakGroupsSmoothLoessAdv.span
-            family $methods.smooth_cond.PeakGroupsSmoothLoessAdv.family
-        #else
-            binSize $methods.binSize
-            ## Advanced
-            #if $methods.ObiwarpAdv.centerSample != "":
-                centerSample $methods.ObiwarpAdv.centerSample
-            #end if
-            response $methods.ObiwarpAdv.response
-            distFun $methods.ObiwarpAdv.distFunCond.distFun
-            gapInit $methods.ObiwarpAdv.distFunCond.gapInit
-            gapExtend $methods.ObiwarpAdv.distFunCond.gapExtend
-            factorDiag $methods.ObiwarpAdv.factorDiag
-            factorGap $methods.ObiwarpAdv.factorGap
-            localAlignment $methods.ObiwarpAdv.localAlignmentCond.localAlignment
-            initPenalty $methods.ObiwarpAdv.localAlignmentCond.initPenalty
-        #end if
-
-        @COMMAND_FILE_LOAD@
-
-        @COMMAND_LOG_EXIT@
-    ]]></command>
-
-    <inputs>
-        <param name="image" type="data" format="rdata.xcms.findchrompeaks,rdata.xcms.group,rdata" label="@INPUT_IMAGE_LABEL@" help="@INPUT_IMAGE_HELP@ from: findChromPeaks, groupChromPeaks" />
-        <conditional name="methods">
-            <param name="method" type="select" label="Method to use for retention time correction" help="See the help section below" >
-                <option value="PeakGroups" selected="true">PeakGroups - retention time correction based on aligment of features (peak groups) present in most/all samples.</option>
-                <option value="Obiwarp">Obiwarp - alignment based on the complete mz-rt data.</option>
-            </param>
-            <when value="PeakGroups">
-                <param argument="minFraction" type="float" value="0.9" min="0" max="1" label="Minimum required fraction of samples in which peaks for the peak group were identified" help="(previously missing)"/>
-                <param argument="extraPeaks" type="integer" value="1" label="Maximal number of additional peaks for all samples to be assigned to a peak group for retention time correction"  help="For a data set with 6 samples, ‘extraPeaks = 1’ uses all peak groups with a total peak count lower or equal to ‘6 + 1’. The total peak count is the total number of peaks being assigned to a peak group and considers also multiple peaks within a sample being assigned to the group. (previously extra)" />
-                <conditional name="smooth_cond">
-                    <param argument="smooth" type="select" label="Smooth method" >
-                        <option value="loess" selected="true">loess - non-linear alignment</option>
-                        <option value="linear">linear - linear alignment</option>
-                    </param>
-                    <when value="loess">
-                        <section name="PeakGroupsSmoothLoessAdv" title="Advanced Options" expanded="False">
-                            <param argument="span" type="float" value="0.2" label="Degree of smoothing for the loess fitting" />
-                            <param argument="family" type="select" label="Family" help="if gaussian fitting is by least-squares with no outlier removal, and if symmetric a re descending M estimator is used with Tukey's biweight function, allowing outlier removal">
-                                <option value="gaussian" selected="true">gaussian</option>
-                                <option value="symmetric">symmetric</option>
-                            </param>
-                        </section>
-                    </when>
-                    <when value="linear" />
-                </conditional>
-            </when>
-            <when value="Obiwarp">
-                <param argument="binSize" type="float" value="1" label="Bin size (in mz dimension) to be used for the profile matrix generation" help="See ‘step’ parameter in ‘profile-matrix’ documentation for more details. (previously profStep)" />
-                <section name="ObiwarpAdv" title="Advanced Options" expanded="False">
-                    <param argument="centerSample" type="integer" value="" optional="true" label="Index of the center sample in the experiment" help="It defaults to ‘floor(median(1:length(fileNames(object))))’" />
-                    <param argument="response" type="integer" value="1" label="Defining the responsiveness of warping" help="with ‘response = 0’ giving linear warping on start and end points and ‘response = 100’ warping using all bijective anchors." />
-                    <conditional name="distFunCond">
-                        <param argument="distFun" type="select" label="Distance function to be used">
-                            <option value="cor_opt" selected="true">cor_opt - calculate only 10% diagonal band of distance matrix; better runtime</option>
-                            <option value="cor">cor - Pearson's correlation</option>
-                            <option value="cov">cov - covariance</option>
-                            <option value="prd">prd - product</option>
-                            <option value="euc">euc - Euclidian distance</option>
-                        </param>
-                        <when value="cor_opt">
-                            <param argument="gapInit" type="float" value="0.3" label="Penalty for gap opening" />
-                            <param argument="gapExtend" type="float" value="2.4" label="Penalty for gap enlargement" />
-                        </when>
-                        <when value="cor">
-                            <param argument="gapInit" type="float" value="0.3" label="Penalty for gap opening" />
-                            <param argument="gapExtend" type="float" value="2.4" label="Penalty for gap enlargement" />
-                        </when>
-                        <when value="cov">
-                            <param argument="gapInit" type="float" value="0.0" label="Penalty for gap opening" />
-                            <param argument="gapExtend" type="float" value="11.7" label="Penalty for gap enlargement" />
-                        </when>
-                        <when value="prd">
-                            <param argument="gapInit" type="float" value="0.0" label="Penalty for gap opening" />
-                            <param argument="gapExtend" type="float" value="7.8" label="Penalty for gap enlargement" />
-                        </when>
-                        <when value="euc">
-                            <param argument="gapInit" type="float" value="0.9" label="Penalty for gap opening" />
-                            <param argument="gapExtend" type="float" value="1.8" label="Penalty for gap enlargement" />
-                        </when>
-                    </conditional>
-                    <param argument="factorDiag" type="float" value="2" label="Local weight applied to diagonal moves in the alignment" />
-                    <param argument="factorGap" type="float" value="1" label="local weight for gap moves in the alignment" />
-                    <conditional name="localAlignmentCond">
-                        <param argument="localAlignment" type="select" label="Whether a local alignment should be performed instead of the default global alignment">
-                            <option value="FALSE" selected="true">FALSE</option>
-                            <option value="TRUE">TRUE</option>
-                        </param>
-                        <when value="FALSE">
-                            <param argument="initPenalty" type="hidden" value="0" label="Penalty for initiating an alignment" />
-                        </when>
-                        <when value="TRUE">
-                            <param argument="initPenalty" type="float" value="0"  label="Penalty for initiating an alignment" />
-                        </when>
-                    </conditional>
-                </section>
-            </when>
-        </conditional>
-
-        <expand macro="input_file_load"/>
-
-    </inputs>
-
-    <outputs>
-        <data name="xsetRData" format="rdata.xcms.retcor" label="${image.name[:-6]}.adjustRtime.RData" from_work_dir="retcor.RData" />
-        <data name="rawVSadjustedPdf" format="pdf"  label="${image.name[:-6]}_rawVSadjusted.adjustRtime.Rplots.pdf" from_work_dir="raw_vs_adjusted_rt.pdf" />
-    </outputs>
-
-    <tests>
-        <test>
-            <param name="image" value="faahKO-single-class.xset.merged.group.RData" ftype="rdata"/>
-            <conditional name="methods">
-                <param name="method" value="PeakGroups"/>
-                <param name="extraPeaks" value="1"/>
-                <param name="minFraction" value="1"/>
-                <conditional name="smooth_cond">
-                    <param name="smooth" value="loess"/>
-                    <section name="PeakGroupsSmoothLoessAdv">
-                        <param name="span" value="0.2"/>
-                        <param name="family" value="gaussian"/>
-                    </section>
-                </conditional>
-            </conditional>
-            <expand macro="test_file_load_single"/>
-            <assert_stdout>
-                <has_text text="extraPeaks: 1" />
-                <has_text text="minFraction: 1" />
-                <has_text text="span: 0.2" />
-                <has_text text="object with 4 samples" />
-                <has_text text="Time range: 2509.2-4480.3 seconds (41.8-74.7 minutes)" />
-                <has_text text="Mass range: 200.1-600 m/z" />
-                <has_text text="Peaks: 9251 (about 2313 per sample)" />
-                <has_text text="Peak Groups: 0" />
-                <has_text text="Sample classes: KO, WT" />
-            </assert_stdout>
-        </test>
-        <!-- DISABLE FOR TRAVIS : Zip
-        <test>
-            <param name="image" value="faahKO.xset.group.RData" ftype="rdata"/>
-            <conditional name="methods">
-                <param name="method" value="PeakGroups"/>
-                <param name="extraPeaks" value="1"/>
-                <param name="minFraction" value="1"/>
-                <conditional name="smooth_cond">
-                    <param name="smooth" value="loess"/>
-                    <section name="PeakGroupsSmoothLoessAdv">
-                        <param name="span" value="0.2"/>
-                        <param name="family" value="gaussian"/>
-                    </section>
-                </conditional>
-            </conditional>
-            <expand macro="test_file_load_zip"/>
-            <assert_stdout>
-                <has_text text="object with 4 samples" />
-                <has_text text="Time range: 2509.2-4480.3 seconds (41.8-74.7 minutes)" />
-                <has_text text="Mass range: 200.1-600 m/z" />
-                <has_text text="Peaks: 9251 (about 2313 per sample)" />
-                <has_text text="Peak Groups: 0" />
-                <has_text text="Sample classes: KO, WT" />
-            </assert_stdout>
-        </test>
-        -->
-        <!-- DISABLE FOR TRAVIS
-        Test to test the different methods parameters
-        <test>
-            <param name="image" value="faahKO-single-class.xset.group.RData" ftype="rdata"/>
-            <conditional name="methods">
-                <param name="method" value="Obiwarp"/>
-                <section name="ObiwarpAdv">
-                    <param name="centerSample" value="1"/>
-                    <param name="response" value="0"/>
-                    <conditional name="distFunCond">
-                        <param name="distFun" value="cov"/>
-                        <param name="gapInit" value="0.1" />
-                    </conditional>
-                </section>
-            </conditional>
-            <expand macro="test_file_load_single"/>
-            <assert_stdout>
-                <has_text text="centerSample: 1" />
-                <has_text text="response: 0" />
-                <has_text text="distFun: cov" />
-                <has_text text="gapInit: 0.1" />
-                <has_text text="gapExtend: 11.7" />
-            </assert_stdout>
-        </test>
-        -->
-    </tests>
-
-    <help><![CDATA[
-
-@HELP_AUTHORS@
-
-================
-xcms adjustRtime
-================
-
------------
-Description
------------
-
-After matching peaks into groups, xcms can use those groups to identify and correct
-correlated drifts in retention time from run to run. The aligned peaks can then be
-used for a second pass of peak grouping which will be more accurate than the first.
-The whole process can be repeated in an iterative fashion. Not all peak groups will be helpful
-for identifying retention time drifts. Some groups may be missing peaks from a large
-fraction of samples and thus provide an incomplete picture of the drift at that time point.
-Still others may contain multiple peaks from the same sample, which is a sign of impropper grouping.
-
-.. class:: warningmark
-
-**After an adjustRtime step, it is mandatory to do a groupChromPeaks step, otherwise the rest of the workflow will not work with the RData file. (the initial peak grouping becomes invalid and is
-discarded)**
-
-
-
------------------
-Workflow position
------------------
-
-
-**Upstream tools**
-
-========================= ============================ ==============================
-Name                      Output file                  Format
-========================= ============================ ==============================
-xcms.findChromPeaks       raw.xset.RData               rdata.xcms.findchrompeaks
-------------------------- ---------------------------- ------------------------------
-xcms.groupChromPeaks      ``*``.groupChromPeaks.RData  rdata.xcms.group
-========================= ============================ ==============================
-
-
-**Downstream tools**
-
-=========================== ============================ ================
-Name                        Output file                  Format
-=========================== ============================ ================
-xcms.groupChromPeaks        ``*``.groupChromPeaks.RData  rdata.xcms.group
-=========================== ============================ ================
-
-
-**General schema of the metabolomic workflow**
-
-.. image:: xcms_retcor_workflow.png
-
----------------------------------------------------
-
-----------
-Parameters
-----------
-
-Method
-------
-
-**PeakGroups**
-
-    | This method performs retention time adjustment based on the alignment of chromatographic peak groups present in all/most samples (hence corresponding to house keeping compounds). First the retention time deviation of these peak groups is described by fitting either a polynomial (‘smooth = "loess"’) or a linear ( ‘smooth = "linear"’) model to the data points. These models are subsequently used to adjust the retention time of each spectrum in each sample.
-    | See the PeakGroups_manual_
-
-**Obiwarp**
-
-    | This method performs retention time adjustment using the Obiwarp method [Prince 2006]. It is based on the code at http://obi-warp.sourceforge.net but supports alignment of multiple samples by aligning each against a _center_ sample. The alignment is performed directly on the ‘profile-matrix’ and can hence be performed independently of the peak detection or peak grouping.
-    | See the Obiwarp_manual_
-
-.. _PeakGroups_manual: https://rdrr.io/bioc/xcms/man/adjustRtime-peakGroups.html#heading-2
-.. _Obiwarp_manual: https://rdrr.io/bioc/xcms/man/adjustRtime-obiwarp.html
-
-WARNING: if a retention time ajustment have already been applied to your data.
-The function applyAdjustedRtime will replace raw retention times with adjusted retention times and so alloww to cumulate the ajustments.
-
-@HELP_XCMS_MANUAL@
-
-------------
-Output files
-------------
-
-xset.groupChromPeaks.adjustRtime.RData: rdata.xcms.retcor format
-
-    | Rdata file that will be necessary in the **xcms.groupChromPeaks** step of the workflow.
-
-
----------------------------------------------------
-
-Changelog/News
---------------
-
-@HELP_XCMS_NEWVERSION_31200@
-
-**Version 3.6.1+galaxy1 - 13/02/2020**
-
-- NEW: if a retention time ajustment have already been applied to your data. The function applyAdjustedRtime will replace raw retention times with adjusted retention times and so alloww to cumulate the ajustments.
-
-@HELP_XCMS_NEWVERSION_3610@
-
-**Version 3.4.4.1 - 30/04/2019**
-
-- BUGFIX: remove the pre-compute of the chromatograms which was memory consuming. Now, only xcms plot chromatogram will generate the Chromatograms.
-
-@HELP_XCMS_NEWVERSION_3440@
-
-**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: Obiwarp.(centerSample, response, distFun, gapInit, gapExtend, factorDiag, factorGap, localAlignment, initPenalty)
-
-- IMPROVEMENT: the advanced options are now in sections. It will allow you to access to all the parameters and to know their default values.
-
-- CHANGE: removing of the TIC and BPC plots. You can now use the dedicated tool "xcms plot chromatogram"
-
-
-**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 - 03/02/2017**
-
-- IMPROVEMENT: xcms.retcor can deal with merged individual data
-
-
-**Version 2.0.8 - 22/12/2016**
-
-- BUGFIX: when having only one group (i.e. one folder of raw data) the BPC and TIC pdf files do not contain any graph
-
-
-@HELP_XCMS_NEWVERSION_2090@
-
-
-**Version 2.0.6 - 04/04/2016**
-
-- TEST: refactoring to pass planemo test using conda dependencies
-
-
-**Version 2.0.5 - 10/02/2016**
-
-- BUGFIX: better management of errors. Datasets remained green although the process failed
-
-- BUGFIX: some pdf remained empty even when the process succeed
-
-- 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.
-
-
-    ]]></help>
-
-
-    <expand macro="citation" />
-
-</tool>
diff -r aa252eec9229 -r 36480435e92b lib.r
--- a/lib.r	Wed Apr 07 12:08:25 2021 +0000
+++ b/lib.r	Mon Sep 11 09:21:15 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 aa252eec9229 -r 36480435e92b macros_xcms.xml
--- a/macros_xcms.xml	Wed Apr 07 12:08:25 2021 +0000
+++ b/macros_xcms.xml	Mon Sep 11 09:21:15 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 aa252eec9229 -r 36480435e92b repository_dependencies.xml
--- a/repository_dependencies.xml	Wed Apr 07 12:08:25 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
diff -r aa252eec9229 -r 36480435e92b static/images/msnbase_readmsdata_workflow.png
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diff -r aa252eec9229 -r 36480435e92b static/images/xcms_fillpeaks_workflow.png
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diff -r aa252eec9229 -r 36480435e92b static/images/xcms_group.png
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diff -r aa252eec9229 -r 36480435e92b static/images/xcms_group_workflow.png
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diff -r aa252eec9229 -r 36480435e92b static/images/xcms_merge_workflow.png
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diff -r aa252eec9229 -r 36480435e92b static/images/xcms_plot_chromatogram_workflow.png
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diff -r aa252eec9229 -r 36480435e92b static/images/xcms_summary_workflow.png
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diff -r aa252eec9229 -r 36480435e92b static/images/xcms_tics.png
Binary file static/images/xcms_tics.png has changed
diff -r aa252eec9229 -r 36480435e92b static/images/xcms_xcmsset_workflow.png
Binary file static/images/xcms_xcmsset_workflow.png has changed
diff -r aa252eec9229 -r 36480435e92b test-data/BPIs.pdf
Binary file test-data/BPIs.pdf has changed
diff -r aa252eec9229 -r 36480435e92b test-data/MM14.mzML
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MM14.mzML	Mon Sep 11 09:21:15 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 aa252eec9229 -r 36480435e92b test-data/TICs.pdf
Binary file test-data/TICs.pdf has changed
diff -r aa252eec9229 -r 36480435e92b 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 09:21:15 2023 +0000
@@ -0,0 +1,8210 @@
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diff -r aa252eec9229 -r 36480435e92b 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 09:21:15 2023 +0000
@@ -0,0 +1,8210 @@
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diff -r aa252eec9229 -r 36480435e92b 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 09:21:15 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>
diff -r aa252eec9229 -r 36480435e92b test-data/faahKO.xset.group.dataMatrix.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.dataMatrix.tsv	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,8373 @@
+name	ko15	ko16	wt15	wt16
+M200T2877	NA	506848.884266667	NA	NA
+M200T3188	NA	4333.4849999999	NA	NA
+M200T3483	6029.94499999992	NA	NA	NA
+M200T3874	1144.01499999999	NA	NA	NA
+M200T3672	NA	NA	5108.15999999988	NA
+M200T3523	NA	NA	4586.52650000006	NA
+M200T3980	NA	NA	NA	1242.61000000004
+M200T3811	NA	NA	1018.81499999998	NA
+M201T3548	NA	2863.6449999999	NA	NA
+M201T3778	NA	NA	1680.81000000006	NA
+M201T4055	NA	NA	1339.64000000005	NA
+M201T3270	NA	NA	4090.91000000014	NA
+M201T2559	NA	14307.2299999999	NA	NA
+M201T3630	NA	NA	NA	2931.24499999993
+M201T3141	NA	254581.758476187	NA	NA
+M201T3991	NA	NA	1657.33500000006	NA
+M201T3683	NA	NA	2906.20499999993	NA
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+M416T2685	487698.643851063	596092.78476923	522474.281535714	485270.385571428
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+M590T4443	NA	NA	NA	1322.42500000005
+M590T2908	NA	258693.624736841	NA	NA
+M590T2905	NA	NA	94223.9550000033	NA
+M590T3927	7940.80999999995	NA	NA	NA
+M591T4172	1663.4431428571	NA	NA	1768.44999999993
+M591T2838	NA	NA	NA	1458.57999999997
+M591T2678	3314.66999999992	NA	NA	NA
+M591T2578	NA	2599.13280000002	NA	NA
+M591T2932	NA	24496.9450000002	NA	NA
+M591T3063	NA	NA	NA	3937.53999999995
+M591T2627	NA	NA	NA	36794.7125333336
+M591T3839	NA	NA	NA	3369.44500000012
+M591T4181	NA	NA	995.340000000035	NA
+M591T3465	NA	17327.0287058822	NA	NA
+M591T3008	NA	165511.540500001	NA	NA
+M591T2614	NA	NA	NA	11015.5950624999
+M591T2955	NA	NA	64886.4055384617	NA
+M591T2997	NA	441170.950500002	1834677.02934376	NA
+M591T3454	NA	NA	NA	11010.7536666667
+M591T2727	NA	NA	5533.83999999987	NA
+M591T2767	NA	NA	NA	2053.27999999997
+M591T3683	5832.75499999992	NA	NA	NA
+M591T3695	NA	NA	NA	2843.60499999996
+M591T3587	NA	NA	NA	3503.58720000003
+M591T2935	NA	NA	NA	3724.69999999991
+M591T4132	NA	NA	NA	83763.9487499999
+M591T2839	NA	NA	6285.03999999985	NA
+M591T3570	NA	8915.80500000031	NA	NA
+M591T3156	NA	4936.00999999993	NA	NA
+M591T4436	NA	NA	NA	1611.86416666663
+M592T3650	NA	NA	4263.06000000015	NA
+M592T2936	NA	NA	5669.9950000002	NA
+M592T4170	3949.9115294118	NA	NA	NA
+M592T3348	1527.44000000005	NA	NA	NA
+M592T2553	NA	NA	NA	3610.45499999995
+M592T2572	NA	NA	2874.90499999993	NA
+M592T3433	NA	4748.21000000017	NA	NA
+M592T2578	NA	NA	3258.32999999992	NA
+M592T3093	NA	NA	7439.05920000007	NA
+M592T2961	NA	4453.98999999992	NA	NA
+M592T3151	NA	NA	6154.75169999996	NA
+M592T2530	NA	7238.12499999993	NA	NA
+M592T3107	NA	160126.864615384	NA	214160.291653848
+M592T3049	173415.503238095	NA	215762.120608697	NA
+M592T3746	4009.53000000014	NA	NA	NA
+M592T3681	NA	11731.2399999997	NA	NA
+M592T3710	NA	NA	11740.6299999999	NA
+M592T3789	7255.34000000025	NA	NA	NA
+M592T3670	NA	62748.6750000007	NA	NA
+M592T2983	NA	NA	238581.803131579	NA
+M592T2994	NA	NA	218164.758407406	NA
+M592T3126	6572.16000000006	NA	NA	NA
+M592T4217	NA	NA	NA	4004.66440000003
+M592T4135	NA	NA	NA	41120.7975652181
+M592T3412	NA	NA	NA	2800.99200000002
+M592T2963	NA	5458.71999999996	NA	NA
+M592T4271	NA	NA	956.214999999941	NA
+M592T2742	4768.55500000001	NA	NA	NA
+M592T2789	NA	NA	NA	3372.575
+M592T3922	NA	NA	NA	7301.35680000006
+M592T2722	NA	NA	NA	1137.75500000004
+M592T3304	NA	NA	2291.15999999997	NA
+M592T3484	NA	NA	20299.6149999995	NA
+M593T2891	NA	NA	29562.5258999998	NA
+M593T2827	NA	NA	NA	2914.02999999993
+M593T3508	NA	88532.0499999994	NA	NA
+M593T2899	NA	NA	47352.2049999998	NA
+M593T2916	NA	31245.2541538455	NA	NA
+M593T2655	NA	NA	NA	2730.925
+M593T2525	NA	3552.54999999995	NA	NA
+M593T2573	NA	4846.80500000017	NA	NA
+M593T3226	NA	NA	NA	3136.26000000011
+M593T3483	79368.9749999999	NA	33700.7100000001	NA
+M593T3434	NA	NA	NA	3574.45999999995
+M593T3112	NA	NA	NA	50102.0830434778
+M593T4038	NA	NA	11188.1849999999	NA
+M593T3177	2521.21499999998	NA	NA	NA
+M593T3861	5691.57436363634	NA	NA	NA
+M593T4068	7208.06099999989	NA	NA	NA
+M593T3260	NA	51538.5767619048	NA	38053.2602105268
+M593T2720	NA	5323.86830769232	NA	NA
+M593T3735	NA	61548.3199999992	NA	NA
+M593T3453	NA	NA	NA	7298.57699999987
+M593T3701	210828.499050003	880168.519999991	NA	NA
+M593T3251	NA	NA	30934.3146315789	NA
+M593T4129	NA	NA	6722.76266666659	NA
+M593T3803	NA	NA	52034.5875	NA
+M593T3431	NA	5749.81000000001	NA	NA
+M593T3278	NA	NA	NA	3392.48640000003
+M594T3752	5546.10685714288	NA	NA	NA
+M594T4033	16488.2976000001	NA	NA	NA
+M594T3716	NA	1702922.89493334	NA	NA
+M594T2789	NA	NA	3417.52319999983	NA
+M594T2747	NA	NA	NA	3262.87607142859
+M594T2609	NA	NA	NA	3439.70092307693
+M594T3044	NA	3026.70999999993	NA	NA
+M594T2536_1	NA	NA	8862.59499999999	NA
+M594T3494	22486.9971428575	NA	NA	NA
+M594T3356	NA	NA	NA	2693.36500000009
+M594T2602	161042.173000001	NA	NA	NA
+M594T3228	NA	NA	NA	6114.45499999999
+M594T3514	NA	NA	NA	9496.77120000008
+M594T3703	68356.630588236	NA	NA	NA
+M594T4165	1226.80319999994	NA	NA	NA
+M594T4332	NA	3095.42871428567	NA	NA
+M594T3361	NA	NA	231736.963862069	NA
+M594T3310	NA	NA	7324.19999999999	NA
+M594T4364	NA	1164.21119999994	NA	NA
+M594T3761	NA	NA	NA	14048.3144615385
+M594T3602	575200.048499998	NA	NA	NA
+M594T2536_2	NA	8189.64500000002	NA	NA
+M594T4354	NA	1481.93662500003	NA	NA
+M594T3259	NA	NA	NA	12816.72
+M594T3828	NA	NA	129274.651184211	NA
+M594T3612	NA	166249.127733331	NA	NA
+M594T2666	5148.84999999988	NA	NA	NA
+M594T3904	NA	3779.47500000013	NA	NA
+M594T3481	12388.5399999997	NA	NA	NA
+M595T4026	NA	NA	NA	6245.91499999996
+M595T4306	NA	NA	NA	1220.70000000004
+M595T4177	NA	NA	NA	1093.93499999999
+M595T2659	NA	NA	NA	4982.95999999993
+M595T2758	4156.19733333339	NA	NA	NA
+M595T2727	NA	NA	NA	2565.03499999994
+M595T2602	60509.4258518521	NA	NA	NA
+M595T3007	NA	316155.893850002	NA	NA
+M595T2994	NA	NA	1007151.89818182	NA
+M595T2647	NA	NA	6429.01999999985	NA
+M595T3775	NA	NA	149919.4475625	NA
+M595T3791	127545.669125001	NA	NA	NA
+M595T4346	NA	NA	NA	907.700000000032
+M595T4199	6956.14718749993	NA	NA	NA
+M595T2541	NA	NA	4907.84000000017	NA
+M595T3666	NA	19763.4829285715	7058.81280000006	NA
+M595T3498	NA	22606.4250000001	NA	NA
+M595T3564	NA	NA	NA	15343.2599999999
+M595T3780	17889.5149999996	NA	NA	NA
+M595T3331	NA	1840.43999999996	NA	NA
+M595T3547	NA	NA	11493.3599999997	NA
+M595T3614	NA	NA	24708.2200000009	NA
+M595T2653	NA	2237.94999999995	NA	NA
+M595T2523	NA	5554.18500000003	NA	NA
+M595T2755	NA	NA	NA	1687.07000000006
+M595T2816	NA	NA	3530.63999999992	NA
+M595T4201	NA	NA	8118.931777778	NA
+M596T3841	11742.1950000004	NA	NA	NA
+M596T2612	NA	NA	NA	4323.81869999997
+M596T4029	5818.66999999986	NA	NA	NA
+M596T2587	NA	NA	NA	5086.25000000001
+M596T2667	NA	NA	NA	1422.58499999997
+M596T2733	NA	NA	6131.67000000021	NA
+M596T3691	19928.7100000001	NA	NA	NA
+M596T2642	NA	NA	NA	2245.48800000002
+M596T3101	4984.52500000017	NA	NA	NA
+M596T2670	2203.52000000008	NA	NA	NA
+M596T3705	NA	NA	8136.43499999989	NA
+M596T3309	NA	NA	5200.49499999993	NA
+M596T2534	9774.59962500008	NA	NA	NA
+M596T3012	41813.4537333336	NA	NA	NA
+M596T3666	5483.05920000005	NA	NA	NA
+M596T4166	694.771199999966	NA	NA	NA
+M596T3575	NA	8668.5349999998	NA	NA
+M596T4094	NA	2710.29133333324	NA	NA
+M596T4110	NA	NA	NA	2361.58499999995
+M596T4148	NA	3976.41089999986	NA	NA
+M596T2994	NA	43370.8450000006	NA	NA
+M596T4221	NA	1137.63383333335	NA	NA
+M596T4063	NA	4261.49500000015	NA	NA
+M596T3799	170253.18495652	NA	NA	NA
+M596T3182_1	6427.45500000007	NA	NA	NA
+M596T4141	NA	NA	NA	10722.852923077
+M596T3008	NA	20072.6899999995	NA	NA
+M596T3818	NA	3148506.80670835	NA	NA
+M596T3242	6313.21000000022	NA	NA	NA
+M596T2666	NA	NA	NA	1860.78499999996
+M596T3814	NA	NA	NA	368413.756941174
+M596T3479	NA	4932.87999999988	NA	NA
+M596T3606	NA	NA	19895.845	NA
+M596T3692	19567.1950000007	NA	NA	NA
+M596T3786	35248.4949999998	NA	NA	NA
+M596T3066	4968.87500000017	NA	NA	NA
+M596T2675	2591.63999999996	NA	NA	NA
+M596T3182_2	NA	NA	NA	1197.07200000001
+M597T3968	5639.95966666667	NA	NA	NA
+M597T2545	NA	2941.96500000005	NA	NA
+M597T2534	NA	3727.82999999995	NA	NA
+M597T2551	NA	NA	NA	4759.16500000003
+M597T2720	NA	NA	4531.87800000008	NA
+M597T2589	3938.68550000005	NA	NA	NA
+M597T2566	NA	2184.73999999997	NA	NA
+M597T3071	NA	NA	7801.52500000005	NA
+M597T3292	NA	6108.19500000008	NA	NA
+M597T3478	NA	7109.79500000002	NA	NA
+M597T3874	NA	NA	1399.11000000005	NA
+M597T3664	3813.49883333338	NA	NA	NA
+M597T3789	NA	NA	9477.64000000033	NA
+M597T4082	NA	NA	27582.3906250001	NA
+M597T2922	NA	NA	NA	3881.19999999991
+M597T2539	NA	NA	NA	4424.01941666667
+M597T2791	NA	NA	23087.5229375002	NA
+M597T3021	NA	8213.12000000029	NA	NA
+M597T3813	NA	1186500.84141178	NA	NA
+M597T4130	15187.814210526	NA	NA	NA
+M598T2652	NA	NA	NA	5450.66280000004
+M598T2896	NA	NA	NA	2579.12000000009
+M598T3985	4690.30499999994	NA	NA	NA
+M598T3927	NA	NA	NA	5100.33500000001
+M598T3852	NA	NA	6475.97000000023	NA
+M598T4234	780.835199999962	NA	NA	NA
+M598T3911	2421.055	NA	NA	NA
+M598T2838	4328.7899999999	NA	NA	NA
+M598T3866	NA	NA	923.232000000008	NA
+M598T2735	NA	NA	3392.92	NA
+M598T2526	NA	NA	3350.66499999992	NA
+M598T3054	NA	NA	3904.17600000003	NA
+M598T2564	NA	NA	5259.96499999993	NA
+M598T3243	NA	NA	11160.015	NA
+M598T3165	NA	NA	NA	1547.78500000005
+M598T3688	NA	NA	NA	2907.39840000003
+M598T3570	4893.75500000017	NA	NA	NA
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+M598T3738	6735.75999999984	NA	NA	NA
+M598T3730	NA	29323.4050000004	NA	NA
+M598T3719	NA	NA	NA	48876.8056363635
+M598T3850	NA	19344.1924374998	NA	NA
+M598T4228_1	NA	NA	NA	852.92499999998
+M598T3702	NA	NA	NA	28572.205000001
+M598T3814	NA	201593.909999999	NA	NA
+M598T3223	NA	16185.5021250003	NA	NA
+M598T2827	5337.7886250001	NA	NA	NA
+M598T3400	NA	NA	4532.24000000016	NA
+M598T3487	NA	NA	9308.62000000032	NA
+M598T3708	NA	NA	NA	65022.6200000009
+M598T4228_2	1558.64039999994	NA	NA	NA
+M598T3115	3137.82499999993	NA	NA	NA
+M598T3371	NA	NA	NA	7501.04499999995
+M598T3825	NA	126881.278714286	NA	NA
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+M599T4234	NA	NA	NA	881.094999999979
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+M599T2622	NA	2237.94999999995	NA	NA
+M599T3096	NA	NA	NA	5745.1150000002
+M599T2619	24597.6221333335	NA	NA	NA
+M599T4179	NA	NA	769.979999999982	NA
+M599T3744_1	NA	8220.94499999976	NA	NA
+M599T2885	NA	NA	NA	3269.28500000002
+M599T4196	1370.93999999996	NA	NA	NA
+M599T4163	NA	8068.71033333314	NA	5823.36499999964
+M599T3697	NA	NA	55051.9369090907	NA
+M599T3980	NA	15327.6100000005	NA	NA
+M599T3839	NA	NA	5238.05500000018	NA
+M599T4129	NA	NA	13849.6178571426	NA
+M599T3478	NA	NA	NA	6298.5500000001
+M599T3719	22852.13	NA	NA	NA
+M599T4048	798856.451441174	NA	897286.005000001	NA
+M599T3929	NA	NA	NA	2271127.28014893
+M599T3744_2	2472129.73859259	NA	NA	NA
+M599T3731	NA	NA	1909653.70493332	NA
+M599T3431	35592.8437333336	NA	NA	NA
+M599T4130	NA	NA	NA	707685.939314288
+M599T2847	NA	5415.77280000005	NA	NA
+M599T3810	79625.6350000028	NA	NA	NA
+M599T2974	NA	NA	NA	12502.4521250001
+M599T4127	NA	354770.43852632	NA	NA
+M599T3724	NA	NA	797434.72246154	NA
+M600T3407	3353.79499999992	NA	NA	NA
+M600T3005	NA	5849.96999999986	NA	NA
+M600T2730	NA	NA	NA	1760.62499999996
+M600T3609	NA	NA	NA	5001.73999999997
+M600T2523	NA	NA	3209.81499999996	NA
+M600T2562	NA	2928.1150000001	NA	NA
+M600T2606	6022.12000000021	NA	NA	2331.63714285708
+M600T2782	NA	NA	NA	2608.74386666668
+M600T3449	4671.52499999989	8782.77999999999	NA	NA
+M600T2542	NA	3639.80233333338	NA	NA
+M600T3348	2327.15500000008	NA	NA	NA
+M600T3207	7784.31000000027	NA	NA	NA
+M600T3079	NA	NA	NA	3430.04160000003
+M600T2846	NA	NA	NA	1987.33833333336
+M600T2966	9211.58999999991	NA	NA	NA
diff -r aa252eec9229 -r 36480435e92b test-data/faahKO.xset.group.variableMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.variableMetadata.tsv	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,8373 @@
+name	namecustom	mz	mzmin	mzmax	rt	rtmin	rtmax	npeaks	KO	WT	peakidx	ms_level
+M200T2877	M200.1T2877	200.100006103516	200.100006103516	200.100006103516	2876.967	2876.967	2876.967	1	1	0	2697	1
+M200T3188	M200.2T3188.4	200.199996948242	200.199996948242	200.199996948242	3188.392	3188.392	3188.392	1	1	0	3054	1
+M200T3483	M200.2T3482.6	200.199996948242	200.199996948242	200.199996948242	3482.604	3482.604	3482.604	1	1	0	1089	1
+M200T3874	M200.2T3873.8	200.199996948242	200.199996948242	200.199996948242	3873.842	3873.842	3873.842	1	1	0	1677	1
+M200T3672	M200.2T3672	200.199996948242	200.199996948242	200.199996948242	3671.963	3671.963	3671.963	1	0	1	6014	1
+M200T3523	M200.2T3523.3	200.199996948242	200.199996948242	200.199996948242	3523.293	3523.293	3523.293	1	0	1	5859	1
+M200T3980	M200.3T3980.3	200.300003051758	200.300003051758	200.300003051758	3980.259	3980.259	3980.259	1	0	1	8804	1
+M200T3811	M200.3T3811.2	200.300003051758	200.300003051758	200.300003051758	3811.244	3811.244	3811.244	1	0	1	6249	1
+M201T3548	M200.8T3548.3	200.800003051758	200.800003051758	200.800003051758	3548.332	3548.332	3548.332	1	1	0	3594	1
+M201T3778	M200.8T3778.4	200.800003051758	200.800003051758	200.800003051758	3778.38	3778.38	3778.38	1	0	1	6185	1
+M201T4055	M200.8T4055.4	200.800003051758	200.800003051758	200.800003051758	4055.377	4055.377	4055.377	1	0	1	6585	1
+M201T3270	M200.9T3269.8	200.900009155273	200.900009155273	200.900009155273	3269.77	3269.77	3269.77	1	0	1	5484	1
+M201T2559	M200.9T2559.3	200.900009155273	200.900009155273	200.900009155273	2559.281	2559.281	2559.281	1	1	0	2311	1
+M201T3630	M200.9T3629.7	200.900009155273	200.900009155273	200.900009155273	3629.709	3629.709	3629.709	1	0	1	8310	1
+M201T3141	M201.1T3141.4	201.100006103516	201.100006103516	201.100006103516	3141.444	3141.444	3141.444	1	1	0	3007	1
+M201T3991	M201.2T3991.2	201.199996948242	201.199996948242	201.199996948242	3991.214	3991.214	3991.214	1	0	1	6528	1
+M201T3683	M201.2T3682.9	201.199996948242	201.199996948242	201.199996948242	3682.918	3682.918	3682.918	1	0	1	6034	1
+M201T3802	M201.2T3801.9	201.199996948242	201.199996948242	201.199996948242	3801.854	3801.854	3801.854	1	0	1	8577	1
+M201T3506	M201.2T3506.1	201.199996948242	201.199996948242	201.199996948242	3506.078	3506.078	3506.078	1	1	0	1133	1
+M201T4059	M201.2T4058.5	201.199996948242	201.199996948242	201.199996948242	4058.507	4058.507	4058.507	1	0	1	6593	1
+M201T3885	M201.3T3884.8	201.300003051758	201.300003051758	201.300003051758	3884.797	3884.797	3884.797	1	1	0	4093	1
+M201T4040	M201.3T4039.7	201.300003051758	201.300003051758	201.300003051758	4039.727	4039.727	4039.727	1	0	1	8870	1
+M201T3930	M201.3T3930.2	201.300003051758	201.300003051758	201.300003051758	3930.18	3930.18	3930.18	1	0	1	6439	1
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+M370T4023	M370T4022.5	370	370	370	4022.513	4022.513	4022.513	1	1	0	4306	1
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+M371T3204	M371T3204	371	371	371	3204.042	3204.042	3204.042	1	0	1	5404	1
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+M371T3639	M371.2T3639.1	371.200012207031	371.200012207031	371.200012207031	3639.099	3634.404	3643.794	4	2	2	1330,3696,5989,8335	1
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+M374T2924	M374T2923.9	374	374	374	2923.916	2923.916	2923.916	1	1	0	417	1
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+M375T3556	M375T3556.2	375	375	375	3556.157	3556.157	3556.157	1	1	0	1215	1
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+M597T3874	M597.1T3873.8	597.100036621094	597.100036621094	597.100036621094	3873.842	3873.842	3873.842	1	0	1	6363	1
+M597T3664	M597.1T3664.1	597.100036621094	597.100036621094	597.100036621094	3664.138	3664.138	3664.138	1	1	0	1341	1
+M597T3789	M597.2T3789.3	597.200012207031	597.200012207031	597.200012207031	3789.335	3789.335	3789.335	1	0	1	6217	1
+M597T4082	M597.3T4082	597.299987792969	597.299987792969	597.299987792969	4081.981	4081.981	4081.981	1	0	1	6634	1
+M597T2922	M597.3T2922.3	597.299987792969	597.299987792969	597.299987792969	2922.35	2922.35	2922.35	1	0	1	7471	1
+M597T2539	M597.4T2538.9	597.400024414062	597.400024414062	597.400024414062	2538.937	2538.937	2538.937	1	0	1	6984	1
+M597T2791	M597.4T2790.9	597.400024414062	597.400024414062	597.400024414062	2790.894	2790.894	2790.894	1	0	1	4943	1
+M597T3021	M597.4T3020.9	597.400024414062	597.400024414062	597.400024414062	3020.942	3020.942	3020.942	1	1	0	2898	1
+M597T3813	M597.4T3812.8	597.400024414062	597.400024414062	597.400024414062	3812.809	3812.809	3812.809	1	1	0	3987	1
+M597T4130	M597.4T4130.5	597.400024414062	597.400024414062	597.400024414062	4130.495	4130.495	4130.495	1	1	0	2108	1
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+M598T3985	M597.5T3985	597.5	597.5	597.5	3984.954	3984.954	3984.954	1	1	0	1856	1
+M598T3927	M597.5T3927.1	597.5	597.5	597.5	3927.05	3927.05	3927.05	1	0	1	8744	1
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+M598T4234	M597.6T4233.8	597.600036621094	597.600036621094	597.600036621094	4233.782	4233.782	4233.782	1	1	0	2225	1
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+M598T3866	M597.7T3866	597.700012207031	597.700012207031	597.700012207031	3866.017	3866.017	3866.017	1	0	1	6358	1
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+M598T3243	M598T3243.2	598	598	598	3243.166	3243.166	3243.166	1	0	1	5451	1
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+M598T3688	M598T3687.6	598	598	598	3687.612	3687.612	3687.612	1	0	1	8405	1
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+M598T3850	M598.2T3850.4	598.200012207031	598.200012207031	598.200012207031	3850.368	3850.368	3850.368	1	1	0	4045	1
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+M598T3702	M598.3T3701.7	598.299987792969	598.299987792969	598.299987792969	3701.697	3701.697	3701.697	1	0	1	8433	1
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+M598T2659	M598.5T2659.4	598.5	598.5	598.5	2659.438	2659.438	2659.438	1	1	0	136	1
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+M598T3181	M598.5T3180.6	598.5	598.5	598.5	3180.568	3180.568	3180.568	1	1	0	3049	1
+M598T2534	M598.5T2534.2	598.5	598.5	598.5	2534.242	2534.242	2534.242	1	1	0	2284	1
+M598T2764	M598.5T2764.3	598.5	598.5	598.5	2764.29	2764.29	2764.29	1	1	0	2533	1
+M598T2952	M598.5T2952.1	598.5	598.5	598.5	2952.085	2952.085	2952.085	1	1	0	443	1
+M598T4015	M598.5T4014.7	598.5	598.5	598.5	4014.688	4014.688	4014.688	1	1	0	1897	1
+M599T4234	M598.6T4233.8	598.600036621094	598.600036621094	598.600036621094	4233.781	4233.781	4233.781	1	0	1	9189	1
+M599T3187	M598.6T3186.8	598.600036621094	598.600036621094	598.600036621094	3186.827	3186.827	3186.827	1	0	1	7731	1
+M599T2935	M598.7T2934.9	598.700012207031	598.700012207031	598.700012207031	2934.87	2934.87	2934.87	1	1	0	2779	1
+M599T2855	M598.7T2855.1	598.700012207031	598.700012207031	598.700012207031	2855.057	2855.057	2855.057	1	0	1	7398	1
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+M599T3744_1	M599.1T3744_1	599.100036621094	599.100036621094	599.100036621094	3743.951	3743.951	3743.951	1	1	0	3887	1
+M599T2885	M599.1T2884.8	599.100036621094	599.100036621094	599.100036621094	2884.791	2884.791	2884.791	1	0	1	7424	1
+M599T4196	M599.1T4196.2	599.100036621094	599.100036621094	599.100036621094	4196.223	4196.223	4196.223	1	1	0	2190	1
+M599T4163	M599.2T4163.4	599.200012207031	599.200012207031	599.200012207031	4163.358	4160.228	4166.488	2	1	1	4567,9114	1
+M599T3697	M599.2T3697	599.200012207031	599.200012207031	599.200012207031	3697.002	3697.002	3697.002	1	0	1	6075	1
+M599T3980	M599.2T3980.3	599.200012207031	599.200012207031	599.200012207031	3980.259	3980.259	3980.259	1	1	0	4253	1
+M599T3839	M599.2T3839.4	599.200012207031	599.200012207031	599.200012207031	3839.413	3839.413	3839.413	1	0	1	6302	1
+M599T4129	M599.2T4128.9	599.200012207031	599.200012207031	599.200012207031	4128.93	4128.93	4128.93	1	0	1	6764	1
+M599T3478	M599.2T3477.9	599.200012207031	599.200012207031	599.200012207031	3477.909	3477.909	3477.909	1	0	1	8116	1
+M599T3719	M599.2T3718.9	599.200012207031	599.200012207031	599.200012207031	3718.912	3718.912	3718.912	1	1	0	1427	1
+M599T4048	M599.3T4047.6	599.299987792969	599.299987792969	599.299987792969	4047.552	4047.552	4053.812	3	1	1	1980,6571,6597	1
+M599T3929	M599.3T3928.6	599.299987792969	599.299987792969	599.299987792969	3928.615	3928.615	3928.615	2	0	1	8717,8748	1
+M599T3744_2	M599.3T3744_2	599.299987792969	599.299987792969	599.299987792969	3743.951	3743.951	3743.951	1	1	0	1481	1
+M599T3731	M599.3T3731.4	599.299987792969	599.299987792969	599.299987792969	3731.431	3731.431	3731.431	1	0	1	6133	1
+M599T3431	M599.3T3431	599.299987792969	599.299987792969	599.299987792969	3430.96	3430.96	3430.96	1	1	0	1028	1
+M599T4130	M599.3T4130.5	599.299987792969	599.299987792969	599.299987792969	4130.494	4130.494	4130.494	1	0	1	9058	1
+M599T2847	M599.4T2847.2	599.400024414062	599.400024414062	599.400024414062	2847.232	2847.232	2847.232	1	1	0	2616	1
+M599T3810	M599.4T3809.7	599.400024414062	599.400024414062	599.400024414062	3809.679	3809.679	3809.679	1	1	0	1552	1
+M599T2974	M599.4T2974	599.400024414062	599.400024414062	599.400024414062	2973.994	2973.994	2973.994	1	0	1	7528	1
+M599T4127	M599.4T4127.4	599.400024414062	599.400024414062	599.400024414062	4127.364	4127.364	4127.364	1	1	0	4466	1
+M599T3724	M599.4T3723.6	599.400024414062	599.400024414062	599.400024414062	3723.607	3723.607	3723.607	1	0	1	6112	1
+M600T3407	M599.5T3407.5	599.5	599.5	599.5	3407.486	3407.486	3407.486	1	1	0	999	1
+M600T3005	M599.5T3005.3	599.5	599.5	599.5	3005.293	3005.293	3005.293	1	1	0	2885	1
+M600T2730	M599.5T2729.9	599.5	599.5	599.5	2729.861	2729.861	2729.861	1	0	1	7235	1
+M600T3609	M599.5T3609.4	599.5	599.5	599.5	3609.365	3609.365	3609.365	1	0	1	8294	1
+M600T2523	M599.8T2523.3	599.799987792969	599.799987792969	599.799987792969	2523.287	2523.287	2523.287	1	0	1	4673	1
+M600T2562	M599.8T2562.4	599.799987792969	599.799987792969	599.799987792969	2562.411	2562.411	2562.411	1	1	0	2316	1
+M600T2606	M599.9T2606.2	599.900024414062	599.900024414062	599.900024414062	2606.23	2604.665	2607.795	2	1	1	75,7054	1
+M600T2782	M599.9T2781.5	599.900024414062	599.900024414062	599.900024414062	2781.504	2781.504	2781.504	1	0	1	7290	1
+M600T3449	M600T3449	600	600	600	3448.9575	3445.045	3452.87	2	2	0	1049,3394	1
+M600T2542	M600T2542.1	600	600	600	2542.067	2542.067	2542.067	1	1	0	2295	1
+M600T3348	M600T3348	600	600	600	3348.018	3348.018	3348.018	1	1	0	903	1
+M600T3207	M600T3207.2	600	600	600	3207.172	3207.172	3207.172	1	1	0	705	1
+M600T3079	M600T3078.8	600	600	600	3078.845	3078.845	3078.845	1	0	1	7609	1
+M600T2846	M600T2845.7	600	600	600	2845.667	2845.667	2845.667	1	0	1	7388	1
+M600T2966	M600T2966.2	600	600	600	2966.169	2966.169	2966.169	1	1	0	455	1
diff -r aa252eec9229 -r 36480435e92b test-data/faahKO_reduce.zip
Binary file test-data/faahKO_reduce.zip has changed
diff -r aa252eec9229 -r 36480435e92b test-data/ko15-raw.RData
Binary file test-data/ko15-raw.RData has changed
diff -r aa252eec9229 -r 36480435e92b test-data/ko15-xset.RData
Binary file test-data/ko15-xset.RData has changed
diff -r aa252eec9229 -r 36480435e92b test-data/ko16-raw.RData
Binary file test-data/ko16-raw.RData has changed
diff -r aa252eec9229 -r 36480435e92b test-data/ko16-xset.RData
Binary file test-data/ko16-xset.RData has changed
diff -r aa252eec9229 -r 36480435e92b test-data/noclass.merged.sampleMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/noclass.merged.sampleMetadata.tsv	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,5 @@
+sample_name	class
+ko15	.
+ko16	.
+wt15	.
+wt16	.
diff -r aa252eec9229 -r 36480435e92b test-data/roiList.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/roiList.txt	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,2 @@
+scmin	scmax	mzmin	mzmax	length	intensity
+200	300	300	350	100	5000
diff -r aa252eec9229 -r 36480435e92b test-data/sampleMetadata.tab
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tab	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,6 @@
+wt16	WT
+ko16	KO
+wt15	WT
+ko15	KO
+ko10	KO
+foobar01	FOOBAR
diff -r aa252eec9229 -r 36480435e92b test-data/sampleMetadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tsv	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,5 @@
+sample_name	class
+ko15	KO
+ko16	KO
+wt15	WT
+wt16	WT
diff -r aa252eec9229 -r 36480435e92b test-data/sampleMetadata_missing.tab
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata_missing.tab	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,5 @@
+wt16	WT
+wt15	WT
+ko15	KO
+ko10	KO
+foobar01	FOOBAR
diff -r aa252eec9229 -r 36480435e92b test-data/wt15-raw.RData
Binary file test-data/wt15-raw.RData has changed
diff -r aa252eec9229 -r 36480435e92b test-data/wt15-xset.RData
Binary file test-data/wt15-xset.RData has changed
diff -r aa252eec9229 -r 36480435e92b test-data/wt16-raw.RData
Binary file test-data/wt16-raw.RData has changed
diff -r aa252eec9229 -r 36480435e92b test-data/wt16-xset.RData
Binary file test-data/wt16-xset.RData has changed
diff -r aa252eec9229 -r 36480435e92b xcms_refine.r
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/xcms_refine.r	Mon Sep 11 09:21:15 2023 +0000
@@ -0,0 +1,126 @@
+#!/usr/bin/env Rscript
+
+# ----- LOG FILE -----
+log_file <- file("log.txt", open  =  "wt")
+sink(log_file)
+sink(log_file, type = "output")
+
+
+# ----- PACKAGE -----
+cat("\tSESSION INFO\n")
+
+#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 = "/"))
+}
+source_local("lib.r")
+
+pkgs <- c("xcms", "batch", "RColorBrewer")
+loadAndDisplayPackages(pkgs)
+cat("\n\n")
+
+# ----- ARGUMENTS -----
+cat("\tARGUMENTS INFO\n")
+# interpretation of arguments given in command line as an R list of objects
+args <- parseCommandArgs(evaluate = FALSE)
+write.table(as.matrix(args), col.names = FALSE, quote = FALSE, sep = "\t")
+
+cat("\n\n")
+
+# ----- PROCESSING INFILE -----
+cat("\tARGUMENTS PROCESSING INFO\n")
+
+#saving the specific parameters
+args_method  <- args$method
+args_image   <- args$image
+args_msLevel <- args$msLevel
+param_args <- list()
+
+if (args_method == "CleanPeaks") {
+  param_args$maxPeakwidth <- args$maxPeakwidth
+} else if (args_method == "FilterIntensity") {
+  param_args$threshold <- args$threshold
+  param_args$value <- args$value
+  param_args$nValues <- args$nValues
+} else if (args_method == "MergeNeighboringPeaks") {
+  param_args$expandRt <- args$expandRt
+  param_args$expandMz <- args$expandMz
+  param_args$ppm      <- args$ppm
+  param_args$minProp  <- args$minProp
+}
+
+cat("\n\n")
+
+
+# ----- ARGUMENTS PROCESSING -----
+cat("\tINFILE PROCESSING INFO\n")
+
+#image is an .RData file necessary to use xset variable given by previous tools
+load(args_image)
+if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. Such RData as this might have been created by an old version of XMCS 2.*")
+
+# Handle infiles
+if (!exists("singlefile")) singlefile <- NULL
+if (!exists("zipfile")) zipfile <- NULL
+rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args)
+zipfile <- rawFilePath$zipfile
+singlefile <- rawFilePath$singlefile
+
+cat("\n\n")
+
+
+# ----- MAIN PROCESSING INFO -----
+cat("\tMAIN PROCESSING INFO\n")
+
+
+cat("\t\tPREPARE PARAMETERS\n\n")
+
+if (args_method == "CleanPeaks") {
+  refineChromPeaksParam <- CleanPeaksParam(maxPeakwidth = param_args$maxPeakwidth)
+} else if (args_method == "FilterIntensity") {
+  refineChromPeaksParam <- FilterIntensityParam(
+    threshold = param_args$threshold,
+    nValues = param_args$nValues,
+    value = param_args$value
+  )
+} else if (args_method == "MergeNeighboringPeaks") {
+  refineChromPeaksParam <- MergeNeighboringPeaksParam(
+    expandRt = param_args$expandRt,
+    expandMz = param_args$expandMz,
+    ppm = param_args$ppm,
+    minProp = param_args$minProp
+  )
+}
+
+cat(str(refineChromPeaksParam))
+
+cat("\n\n\t\tCOMPUTE\n")
+
+xdata <- updateObject(xdata)
+
+xdata <- refineChromPeaks(xdata, param = refineChromPeaksParam)
+
+cat("\n\n")
+
+# ----- EXPORT -----
+
+cat("\tXCMSnExp OBJECT INFO\n")
+print(xdata)
+cat("\n\n")
+
+cat("\txcmsSet OBJECT INFO\n")
+# Get the legacy xcmsSet object
+xset <- getxcmsSetObject(xdata)
+print(xset)
+cat("\n\n")
+
+#saving R data in .Rdata file to save the variables used in the present tool
+objects2save <- c("xdata", "zipfile", "singlefile", "md5sumList", "sampleNamesList")
+save(list = objects2save[objects2save %in% ls()], file = "xcmsSet.RData")
+
+cat("\n\n")
+
+
+cat("\tDONE\n")
diff -r aa252eec9229 -r 36480435e92b xcms_retcor.r
--- a/xcms_retcor.r	Wed Apr 07 12:08:25 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,104 +0,0 @@
-#!/usr/bin/env Rscript
-
-# ----- LOG FILE -----
-log_file <- file("log.txt", open = "wt")
-sink(log_file)
-sink(log_file, type = "output")
-
-
-# ----- PACKAGE -----
-cat("\tSESSION INFO\n")
-
-#Import the different functions
-source_local <- function(fname) {
-  argv <- commandArgs(trailingOnly = FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep = "/"))
-}
-source_local("lib.r")
-
-pkgs <- c("xcms", "batch", "RColorBrewer")
-loadAndDisplayPackages(pkgs)
-cat("\n\n");
-
-
-# ----- ARGUMENTS -----
-cat("\tARGUMENTS INFO\n")
-args <- parseCommandArgs(evaluate = FALSE) #interpretation of arguments given in command line as an R list of objects
-write.table(as.matrix(args), col.names = F, quote = F, sep = "\t")
-
-cat("\n\n")
-
-# ----- PROCESSING INFILE -----
-cat("\tARGUMENTS PROCESSING INFO\n")
-
-#saving the specific parameters
-method <- args$method
-
-cat("\n\n")
-
-
-# ----- ARGUMENTS PROCESSING -----
-cat("\tINFILE PROCESSING INFO\n")
-
-#image is an .RData file necessary to use xset variable given by previous tools
-load(args$image); args$image <- NULL
-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.*")
-
-# Handle infiles
-if (!exists("singlefile")) singlefile <- NULL
-if (!exists("zipfile")) zipfile <- NULL
-rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args)
-zipfile <- rawFilePath$zipfile
-singlefile <- rawFilePath$singlefile
-
-cat("\n\n")
-
-
-# ----- MAIN PROCESSING INFO -----
-cat("\tMAIN PROCESSING INFO\n")
-
-
-cat("\t\tCOMPUTE\n")
-
-cat("\t\t\tAlignment/Retention Time correction\n")
-# clear the arguement list to remove unexpected key/value as singlefile_galaxyPath or method ...
-args <- args[names(args) %in% slotNames(do.call(paste0(method, "Param"), list()))]
-
-adjustRtimeParam <- do.call(paste0(method, "Param"), args)
-print(adjustRtimeParam)
-
-if (hasAdjustedRtime(xdata)) {
-  cat("WARNING: a retention time ajustment had already been applied to your data.\nThe function applyAdjustedRtime was processed to cumulate the ajustment")
-  cat("Replace raw retention times with adjusted retention times.\n")
-  xdata <- applyAdjustedRtime(xdata)
-}
-xdata <- adjustRtime(xdata, param = adjustRtimeParam)
-
-cat("\n\n")
-
-
-# -- TIC --
-cat("\t\tDRAW GRAPHICS\n")
-getPlotAdjustedRtime(xdata)
-
-cat("\n\n")
-
-# ----- EXPORT -----
-
-cat("\tXCMSnExp OBJECT INFO\n")
-print(xdata)
-cat("\n\n")
-
-cat("\txcmsSet OBJECT INFO\n")
-# Get the legacy xcmsSet object
-xset <- getxcmsSetObject(xdata)
-print(xset)
-cat("\n\n")
-
-#saving R data in .Rdata file to save the variables used in the present tool
-objects2save <- c("xdata", "zipfile", "singlefile", "md5sumList", "sampleNamesList")
-save(list = objects2save[objects2save %in% ls()], file = "retcor.RData")
-
-cat("\n\n")
-
-
-cat("\tDONE\n")