changeset 11:052798dd73dd draft default tip

"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/msconvert commit 7aa618964e95528ed59eea299701e65ccacae877"
author galaxyp
date Mon, 30 Nov 2020 16:00:27 +0000
parents 06747cba5685
children
files msconvert.xml msconvert_macros.xml test-data/AgilentMassHunterTest.mzXML test-data/BrukerBafTest.mzML test-data/MassLynxTest.mzML test-data/SciexTest-HPINalone-NE-srmAsSpectra.mzXML test-data/SciexTest-HPINalone-srmAsSpectra.mzXML test-data/SciexTest-HPINalone.mzML test-data/ThyroglobMRM000003.mzML test-data/small-activation.mzML test-data/small-analyzer-filter.mzML test-data/small-chargeStatePredictor.mzML test-data/small-deisotope.mzML test-data/small-denoise.mzML test-data/small-index-filter.mzML test-data/small-ms-level-filter.mzML test-data/small-mzWindow.mzML test-data/small-numpressL.mzML test-data/small-numpressLP.mzML test-data/small-numpressLS.mzML test-data/small-numpressP.mzML test-data/small-numpressS.mzML test-data/small-peakpicking-cwt-allMS.mzML test-data/small-peakpicking-vendor-allMS.mzML test-data/small-polarity-filter.mzML test-data/small-strip-it.mzML test-data/small-threshold.mzML test-data/small-turbocharger.mzML test-data/small-zlib-32.mzXML test-data/small-zlib-64.mz5
diffstat 30 files changed, 7610 insertions(+), 7455 deletions(-) [+]
line wrap: on
line diff
--- a/msconvert.xml	Mon Nov 16 17:24:27 2020 +0000
+++ b/msconvert.xml	Mon Nov 30 16:00:27 2020 +0000
@@ -1,4 +1,4 @@
-<tool id="msconvert" name="msconvert" version="@VERSION@.1">
+<tool id="msconvert" name="msconvert" version="@VERSION@.2">
   <description>Convert and/or filter mass spectrometry files</description>
   <macros>
       <import>msconvert_macros.xml</import>
@@ -6,6 +6,9 @@
   <requirements>
       <container type="docker">chambm/pwiz-skyline-i-agree-to-the-vendor-licenses:@FULL_VERSION@</container>
   </requirements>
+  <stdio>
+    <regex match="Error writing run" source="stderr" level="fatal" description="Could not convert. Check stderr." />
+  </stdio>
   <expand macro="msconvertCommand" />
   <inputs>
       <param format="mzml,mzxml,mz5,mgf,ms2,thermo.raw,raw,wiff,wiff.tar,agilentbrukeryep.d.tar,agilentmasshunter.d.tar,brukerbaf.d.tar,brukertdf.d.tar,watersmasslynx.raw.tar" name="input" type="data" label="Input unrefined MS data" />
--- a/msconvert_macros.xml	Mon Nov 16 17:24:27 2020 +0000
+++ b/msconvert_macros.xml	Mon Nov 30 16:00:27 2020 +0000
@@ -1,7 +1,6 @@
 <macros>
-  <token name="@VERSION@">3.0.19052</token>
-  <token name="@FULL_VERSION@">@VERSION@-089e81090</token>
-
+  <token name="@VERSION@">3.0.20287</token>
+  <token name="@FULL_VERSION@">@VERSION@-769529fa4</token>
   <xml name="msconvertCommand">
     <command detect_errors="exit_code">
 <![CDATA[
@@ -39,18 +38,17 @@
       ln -s '$data_processing.precursor_refinement.input_ident' '$input_ident_name' &&
     #end if
 
-
-    CAN_SUDO=\$(sudo -n -l 2> /dev/null; echo \$?) &&
+    CAN_SUDO=\$(sudo -n -l > /dev/null 2> /dev/null; echo $?) &&
     if [ "\$CAN_SUDO" -eq "0" ]; then
-        uid=`id -u` &&
-        gid=`id -g` &&    
-        WINE="wine64_anyuser";
+      uid=`id -u` &&
+      gid=`id -g` &&    
+      WINE="wine64_anyuser";
     else
-        WINE="wine64" &&
-        ## create a writable copy of wine prefix (since copying fails for some html
-        ## stderr and exit code is swallowed)
-        export WINEPREFIX=\$(mktemp -d) &&
-        (cp -a /wineprefix64/* \$WINEPREFIX 2> /dev/null || true);
+      WINE="wine64" &&
+      ## create a writable copy of wine prefix (since copying fails for some html
+      ## stderr and exit code is swallowed)
+      export WINEPREFIX=\$(mktemp -d) &&
+      (cp -a /wineprefix64/* \$WINEPREFIX 2> /dev/null || true);
     fi
     &&
     \$WINE msconvert ${inputmask}
@@ -214,21 +212,25 @@
 
       #if $general_options.multi_run_output.do_multi_run_output == 'false':
         --outfile '${os.path.splitext($basename)[0]}'
-        && 
-        if [ "\$CAN_SUDO" -eq "0" ]; then
-            sudo chown \$uid:\$gid 'outputs/${os.path.splitext($basename)[0]}.${output_type}' && 
-            sudo mv 'outputs/${os.path.splitext($basename)[0]}.${output_type}' '${output}';
-        else
-          mv 'outputs/${os.path.splitext($basename)[0]}.${output_type}' '${output}';
-        fi
+      #end if
+      && 
+      if [ "\$CAN_SUDO" -eq "0" ]; then
+        sudo chown -R \$uid:\$gid './';
+      fi
+      #if $general_options.multi_run_output.do_multi_run_output == 'false':
+        && mv 'outputs/${os.path.splitext($basename)[0]}.${output_type}' '${output}'
       #else
-        && ls -la outputs/
+        ## make mzML and mzXML extensions lower case (the Galaxy data type is ) otherwise detetion of the file
+        ## TODO this won't be necessay from Galaxy 21.01 https://github.com/galaxyproject/galaxy/pull/10803
+        #if $output_type == 'mzML' or $output_type == 'mzXML'
+          && find outputs/ -name "*.$output_type" | xargs -I "FILE" sh -c 'mv FILE outputs/\$(basename FILE .$output_type).#echo str($output_type).lower()
+          ## a newline is needed after `#echo ...` therefore the `;'` on the next line
+;'
+        #end if
       #end if
 
       #if $data_processing.precursor_refinement.use_mzrefinement
-      && if [ "\$CAN_SUDO" -ne "0" ]; then
-        mv '$output_refinement_name' '$output_refinement';
-      fi
+        && mv '$output_refinement_name' '$output_refinement';
       #end if
 ]]>
     </command>
@@ -543,13 +545,13 @@
 
   <xml name="msconvert_tests">
     <test>
-      <param name="input" value="small.mzML" />
+      <param name="input" value="small.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="pick_peaks" value="true" />
       <param name="pick_peaks_algorithm" value="cwt" />
       <param name="pick_peaks_ms_levels" value="1-" />
-      <output name="output" file="small-peakpicking-cwt-allMS.mzML" lines_diff="8" />
+      <output name="output" file="small-peakpicking-cwt-allMS.mzML" ftype="mzml" lines_diff="8" />
     </test>
     <test>
       <param name="input" value="small.RAW" ftype="thermo.raw" />
@@ -558,47 +560,47 @@
       <param name="pick_peaks" value="true" />
       <param name="pick_peaks_algorithm" value="vendor" />
       <param name="pick_peaks_ms_levels" value="1-" />
-      <output name="output" file="small-peakpicking-vendor-allMS.mzML" lines_diff="4" />
+      <output name="output" file="small-peakpicking-vendor-allMS.mzML" ftype="mzml" lines_diff="4" />
     </test>
     <test>
-      <param name="input" value="ThyroglobMRM000003.d.tar" />
+      <param name="input" value="ThyroglobMRM000003.d.tar" ftype="brukertdf.d.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="combineIonMobilitySpectra" value="true" />
       <param name="do_scan_summing" value="true" />
-      <output name="output" file="ThyroglobMRM000003.mzML" lines_diff="4" />
+      <output name="output" file="ThyroglobMRM000003.mzML" ftype="mzml" lines_diff="4" />
     </test>
     <test>
-      <param name="input" value="MassLynxTest.raw.tar" />
+      <param name="input" value="MassLynxTest.raw.tar" ftype="watersmasslynx.raw.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
-      <output name="output" file="MassLynxTest.mzML" lines_diff="4" />
+      <output name="output" file="MassLynxTest.mzML" ftype="mzml" lines_diff="4" />
     </test>
     <test>
-      <param name="input" value="AgilentMassHunterTest.d.tar" />
+      <param name="input" value="AgilentMassHunterTest.d.tar" ftype="agilentmasshunter.d.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzXML" />
-      <output name="output" file="AgilentMassHunterTest.mzXML" lines_diff="4" />
+      <output name="output" file="AgilentMassHunterTest.mzXML" ftype="mzxml" lines_diff="4" />
     </test>
     <test>
-      <param name="input" value="BrukerBafTest.d.tar" />
+      <param name="input" value="BrukerBafTest.d.tar" ftype="brukerbaf.d.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="pick_peaks" value="true" />
       <param name="pick_peaks_algorithm" value="vendor" />
       <param name="pick_peaks_ms_levels" value="1-" />
-      <output name="output" file="BrukerBafTest.mzML" lines_diff="4" />
+      <output name="output" file="BrukerBafTest.mzML" ftype="mzml" lines_diff="4" />
     </test>
     <test>
-      <param name="input" value="SciexTest.wiff.tar" />
+      <param name="input" value="SciexTest.wiff.tar" ftype="wiff.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="do_multi_run_output" value="false" />
       <param name="runIndexSet" value="0" />
-      <output name="output" file="SciexTest-HPINalone.mzML" lines_diff="4" />
+      <output name="output" file="SciexTest-HPINalone.mzML" ftype="mzml" lines_diff="4" />
     </test>
     <test>
-      <param name="input" value="SciexTest.wiff.tar" />
+      <param name="input" value="SciexTest.wiff.tar" ftype="wiff.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzXML" />
       <param name="do_multi_run_output" value="false" />
@@ -606,10 +608,10 @@
       <param name="indices_0|from" value="0" />
       <param name="indices_0|to" value="499" />
       <param name="srmAsSpectra" value="true" />
-      <output name="output" file="SciexTest-HPINalone-srmAsSpectra.mzXML" lines_diff="4" />
+      <output name="output" file="SciexTest-HPINalone-srmAsSpectra.mzXML" ftype="mzxml" lines_diff="4" />
     </test>
     <test>
-      <param name="input" value="SciexTest.wiff.tar" />
+      <param name="input" value="SciexTest.wiff.tar" ftype="wiff.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzXML" />
       <param name="do_multi_run_output" value="false" />
@@ -617,56 +619,56 @@
       <param name="indices_0|from" value="0" />
       <param name="indices_0|to" value="499" />
       <param name="srmAsSpectra" value="true" />
-      <output name="output" file="SciexTest-HPINalone-NE-srmAsSpectra.mzXML" lines_diff="4" />
+      <output name="output" file="SciexTest-HPINalone-NE-srmAsSpectra.mzXML" ftype="mzxml" lines_diff="4" />
     </test>
     <test>
-      <param name="input" value="SciexTest.wiff.tar" />
+      <param name="input" value="SciexTest.wiff.tar" ftype="wiff.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="do_multi_run_output" value="true" />
       <param name="run_index_set_0|from" value="0" />
       <param name="run_index_set_0|to" value="1" />
       <output_collection name="multi_run_output_list" type="list">
-        <element name="SciexTest-HPINalone" file="SciexTest-HPINalone.mzML" lines_diff="4" />
-        <element name="SciexTest-HPINalone+NE" file="SciexTest-HPINalone-NE.mzML" lines_diff="4" />
+        <element name="SciexTest-HPINalone" file="SciexTest-HPINalone.mzML" ftype="mzml" lines_diff="4" />
+        <element name="SciexTest-HPINalone+NE" file="SciexTest-HPINalone-NE.mzML" ftype="mzml" lines_diff="4" />
       </output_collection>
     </test>
     <test>
-      <param name="input" value="SciexTest.wiff.tar" />
+      <param name="input" value="SciexTest.wiff.tar" ftype="wiff.tar" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="do_multi_run_output" value="true" />
       <output_collection name="multi_run_output_list" type="list">
-        <element name="SciexTest-HPINalone" file="SciexTest-HPINalone.mzML" lines_diff="4" />
-        <element name="SciexTest-HPINalone+NE" file="SciexTest-HPINalone-NE.mzML" lines_diff="4" />
+        <element name="SciexTest-HPINalone" file="SciexTest-HPINalone.mzML" ftype="mzml" lines_diff="4" />
+        <element name="SciexTest-HPINalone+NE" file="SciexTest-HPINalone-NE.mzML" ftype="mzml" lines_diff="4" />
       </output_collection>
     </test>
 
     <!-- this data file only has profile MS1, so the result is the same -->
     <test>
-      <param name="input" value="small.mzML" />
+      <param name="input" value="small.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="pick_peaks" value="true" />
       <param name="pick_peaks_algorithm" value="cwt" />
       <param name="pick_peaks_ms_levels" value="1" />
-      <output name="output" file="small-peakpicking-cwt-allMS.mzML" lines_diff="8" />
+      <output name="output" file="small-peakpicking-cwt-allMS.mzML" ftype="mzml" lines_diff="8" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mz5" />
       <param name="mz_encoding" value="64" />
       <param name="intensity_encoding" value="64" />
-      <output name="output" file="small-zlib-64.mz5" compare="sim_size" delta="150000" />
+      <output name="output" file="small-zlib-64.mz5" compare="sim_size" ftype="mz5" delta="150000" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzXML" />
       <param name="mz_encoding" value="32" />
       <param name="intensity_encoding" value="32" />
-      <output name="output" file="small-zlib-32.mzXML" lines_diff="6" />
+      <output name="output" file="small-zlib-32.mzXML" ftype="mzxml" lines_diff="6" />
     </test>
     <!-- TODO: how to test gzipped output?
     <test>
@@ -689,47 +691,47 @@
     </test>-->
 
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-numpressLP.mzML" lines_diff="114" />
+      <output name="output" file="small-numpressLP.mzML" ftype="mzml" lines_diff="114" />
     </test>
 
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="binary_compression" value="numpressLinearSlof" />
-      <output name="output" file="small-numpressLS.mzML" lines_diff="114" />
+      <output name="output" file="small-numpressLS.mzML" ftype="mzml" lines_diff="114" />
     </test>
 
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="binary_compression" value="numpressLinear" />
-      <output name="output" file="small-numpressL.mzML" lines_diff="114" />
+      <output name="output" file="small-numpressL.mzML" ftype="mzml" lines_diff="114" />
     </test>
 
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="binary_compression" value="numpressPic" />
-      <output name="output" file="small-numpressP.mzML" lines_diff="114" />
+      <output name="output" file="small-numpressP.mzML" ftype="mzml" lines_diff="114" />
     </test>
 
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="binary_compression" value="numpressSlof" />
-      <output name="output" file="small-numpressS.mzML" lines_diff="114" />
+      <output name="output" file="small-numpressS.mzML" ftype="mzml" lines_diff="114" />
     </test>
 
     <test>
-      <param name="input" value="Rpal_01.mz5" />
+      <param name="input" value="Rpal_01.mz5" ftype="mz5" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="binary_compression" value="numpressLinearPic" />
@@ -737,12 +739,12 @@
       <param name="input_ident" value="Rpal_01.pepXML" />
       <param name="thresholdScore" value="mvh" />
       <param name="thresholdValue" value="40-" />
-      <output name="output" file="Rpal_01-mzRefinement.mzML" compare="sim_size" delta="0" />
-      <output name="output_refinement" file="Rpal_01.pepXML.mzRefinement.tsv" />
+      <output name="output" file="Rpal_01-mzRefinement.mzML" ftype="mzml" compare="sim_size" delta="0" />
+      <output name="output_refinement" file="Rpal_01.pepXML.mzRefinement.tsv" ftype="tsv" />
     </test>
 
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="binary_compression" value="numpressLinearPic" />
@@ -752,10 +754,10 @@
       <param name="maxMultipleCharge" value="5" />
       <param name="singleChargeFractionTIC" value="0.95" />
       <param name="maxKnownCharge" value="8" />
-      <output name="output" file="small-chargeStatePredictor.mzML" lines_diff="114" />
+      <output name="output" file="small-chargeStatePredictor.mzML" ftype="mzml" lines_diff="114" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="binary_compression" value="numpressLinearPic" />
@@ -767,10 +769,10 @@
       <param name="halfIsoWidth" value="1.5" />
       <param name="defaultMinCharge" value="1" />
       <param name="defaultMaxCharge" value="5" />
-      <output name="output" file="small-turbocharger.mzML" lines_diff="114" />
+      <output name="output" file="small-turbocharger.mzML" ftype="mzml" lines_diff="114" />
     </test>
     <test>
-      <param name="input" value="D100930_yeast_SCX10S_rak_ft8E_pc_01.mz5" />
+      <param name="input" value="D100930_yeast_SCX10S_rak_ft8E_pc_01.mz5" ftype="mz5" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="do_etd_filtering" value="true" />
@@ -781,10 +783,10 @@
       <param name="matching_tolerance" value="50" />
       <param name="matching_tolerance_units" value="ppm" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="D100930_yeast_SCX10S_rak_ft8E_pc_01-etdfilter.mzML" />
+      <output name="output" file="D100930_yeast_SCX10S_rak_ft8E_pc_01-etdfilter.mzML" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="thresholds_0|threshold_type" value="count" />
@@ -794,20 +796,20 @@
       <param name="thresholds_1|value" value="1" />
       <param name="thresholds_1|orientation" value="most-intense" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-threshold.mzML" lines_diff="114" />
+      <output name="output" file="small-threshold.mzML" lines_diff="114" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="do_mzwindow_filter" value="true" />
       <param name="mz_window_from" value="420" />
       <param name="mz_window_to" value="840" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-mzWindow.mzML" lines_diff="114" />
+      <output name="output" file="small-mzWindow.mzML" lines_diff="114" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="denoise" value="true" />
@@ -815,26 +817,26 @@
       <param name="window_width" value="40" />
       <param name="relax" value="false" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-denoise.mzML" lines_diff="114" />
+      <output name="output" file="small-denoise.mzML" lines_diff="114" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="ms2deisotope" value="true" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-deisotope.mzML" lines_diff="114" />
+      <output name="output" file="small-deisotope.mzML" lines_diff="114" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="activation" value="CID" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-activation.mzML" lines_diff="114" />
+      <output name="output" file="small-activation.mzML" lines_diff="114" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="indices_0|from" value="2" />
@@ -844,44 +846,44 @@
       <param name="indices_2|from" value="13" />
       <param name="indices_2|to" value="15" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-index-filter.mzML" lines_diff="32" />
+      <output name="output" file="small-index-filter.mzML" lines_diff="32" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="strip_it" value="true" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-strip-it.mzML" lines_diff="100" />
+      <output name="output" file="small-strip-it.mzML" lines_diff="100" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="do_ms_level_filter" value="true" />
       <param name="ms_level_from" value="2" />
       <param name="ms_level_to" value="2" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-ms-level-filter.mzML" lines_diff="86" />
+      <output name="output" file="small-ms-level-filter.mzML" lines_diff="86" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="polarity" value="positive" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-polarity-filter.mzML" lines_diff="114" />
+      <output name="output" file="small-polarity-filter.mzML" lines_diff="114" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="analyzer" value="IT" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-analyzer-filter.mzML" lines_diff="100" />
+      <output name="output" file="small-analyzer-filter.mzML" lines_diff="100" ftype="mzml" />
     </test>
     <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
+      <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
       <param name="output_type" value="mzML" />
       <param name="scan_numbers_0|from" value="3" />
@@ -891,7 +893,7 @@
       <param name="scan_numbers_2|from" value="14" />
       <param name="scan_numbers_2|to" value="16" />
       <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-index-filter.mzML" lines_diff="86"/> <!-- the scan numbers here produce the same output as the index test above -->
+      <output name="output" file="small-index-filter.mzML" lines_diff="86" ftype="mzml"/> <!-- the scan numbers here produce the same output as the index test above -->
     </test>
     <!--<test>
       <param name="input" value="small.mzML" />
--- a/test-data/AgilentMassHunterTest.mzXML	Mon Nov 16 17:24:27 2020 +0000
+++ b/test-data/AgilentMassHunterTest.mzXML	Mon Nov 30 16:00:27 2020 +0000
@@ -12,7 +12,7 @@
       <software type="acquisition" name="MassHunter Data Acquisition" version="8.0"/>
     </msInstrument>
     <dataProcessing>
-      <software type="conversion" name="ProteoWizard software" version="3.0.19044"/>
+      <software type="conversion" name="ProteoWizard software" version="3.0.20287"/>
       <processingOperation name="Conversion to mzML"/>
     </dataProcessing>
     <scan num="676"
@@ -4259,5 +4259,5 @@
     <offset id="209716">686056</offset>
   </index>
   <indexOffset>689294</indexOffset>
-  <sha1>012aa0944f6d6b54d2001d1198d42d91c4d5d84f</sha1>
+  <sha1>919d9f6aaa20533cbe9c75398a139a36bec4b6b0</sha1>
 </mzXML>
--- a/test-data/BrukerBafTest.mzML	Mon Nov 16 17:24:27 2020 +0000
+++ b/test-data/BrukerBafTest.mzML	Mon Nov 30 16:00:27 2020 +0000
@@ -2,7 +2,7 @@
 <indexedmzML 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/mzML1.1.2_idx.xsd">
   <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" id="BrukerBafTest" version="1.1.0">
     <cvList count="2">
-      <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="4.1.12" URI="https://raw.githubusercontent.com/HUPO-PSI/psi-ms-CV/master/psi-ms.obo"/>
+      <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="4.1.41" URI="https://raw.githubusercontent.com/HUPO-PSI/psi-ms-CV/master/psi-ms.obo"/>
       <cv id="UO" fullName="Unit Ontology" version="09:04:2014" URI="https://raw.githubusercontent.com/bio-ontology-research-group/unit-ontology/master/unit.obo"/>
     </cvList>
     <fileDescription>
@@ -30,13 +30,14 @@
       <software id="apexControl" version="ApexControl 3.0.0.alpha.35 (development version, April 18, 2008)">
         <cvParam cvRef="MS" accession="MS:1000706" name="apexControl" value=""/>
       </software>
-      <software id="pwiz_Reader_Bruker" version="3.0.19044">
+      <software id="pwiz_Reader_Bruker" version="3.0.20287">
         <cvParam cvRef="MS" accession="MS:1000615" name="ProteoWizard software" value=""/>
       </software>
     </softwareList>
     <instrumentConfigurationList count="1">
       <instrumentConfiguration id="IC1">
         <referenceableParamGroupRef ref="CommonInstrumentParams"/>
+        <cvParam cvRef="MS" accession="MS:1000529" name="instrument serial number" value="-1.3"/>
         <componentList count="3">
           <source order="1">
             <cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" value=""/>
@@ -99,15 +100,65 @@
           </binaryDataArrayList>
         </spectrum>
       </spectrumList>
+      <chromatogramList count="2" defaultDataProcessingRef="pwiz_Reader_Bruker_conversion">
+        <chromatogram index="0" id="TIC" defaultArrayLength="1">
+          <cvParam cvRef="MS" accession="MS:1000235" name="total ion current chromatogram" value=""/>
+          <binaryDataArrayList count="3">
+            <binaryDataArray encodedLength="16">
+              <cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000595" name="time array" value="" unitCvRef="UO" unitAccession="UO:0000010" unitName="second"/>
+              <binary>eJxjYIAAAAAIAAE=</binary>
+            </binaryDataArray>
+            <binaryDataArray encodedLength="16">
+              <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of detector counts"/>
+              <binary>eJzT/rfSHwAFSwIi</binary>
+            </binaryDataArray>
+            <binaryDataArray arrayLength="1" encodedLength="16">
+              <cvParam cvRef="MS" accession="MS:1000522" name="64-bit integer" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000786" name="non-standard data array" value="ms level" unitCvRef="UO" unitAccession="UO:0000186" unitName="dimensionless unit"/>
+              <binary>eJxjZIAAAAAQAAI=</binary>
+            </binaryDataArray>
+          </binaryDataArrayList>
+        </chromatogram>
+        <chromatogram index="1" id="BPC" defaultArrayLength="1">
+          <cvParam cvRef="MS" accession="MS:1000628" name="basepeak chromatogram" value=""/>
+          <binaryDataArrayList count="3">
+            <binaryDataArray encodedLength="16">
+              <cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000595" name="time array" value="" unitCvRef="UO" unitAccession="UO:0000010" unitName="second"/>
+              <binary>eJxjYIAAAAAIAAE=</binary>
+            </binaryDataArray>
+            <binaryDataArray encodedLength="16">
+              <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of detector counts"/>
+              <binary>eJwTCLLyAwAB/ADr</binary>
+            </binaryDataArray>
+            <binaryDataArray arrayLength="1" encodedLength="16">
+              <cvParam cvRef="MS" accession="MS:1000522" name="64-bit integer" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000786" name="non-standard data array" value="ms level" unitCvRef="UO" unitAccession="UO:0000186" unitName="dimensionless unit"/>
+              <binary>eJxjZIAAAAAQAAI=</binary>
+            </binaryDataArray>
+          </binaryDataArrayList>
+        </chromatogram>
+      </chromatogramList>
     </run>
   </mzML>
   <indexList count="2">
     <index name="spectrum">
-      <offset idRef="scan=1">4166</offset>
+      <offset idRef="scan=1">4264</offset>
     </index>
     <index name="chromatogram">
+      <offset idRef="TIC">7765</offset>
+      <offset idRef="BPC">9468</offset>
     </index>
   </indexList>
-  <indexListOffset>7590</indexListOffset>
-  <fileChecksum>e6b4d51fdbe306f0823fe1cb583e7ec52629303f</fileChecksum>
+  <indexListOffset>11203</indexListOffset>
+  <fileChecksum>913c285a998996d2707f6f242bf7a0c00bd6468b</fileChecksum>
 </indexedmzML>
--- a/test-data/MassLynxTest.mzML	Mon Nov 16 17:24:27 2020 +0000
+++ b/test-data/MassLynxTest.mzML	Mon Nov 30 16:00:27 2020 +0000
@@ -2,7 +2,7 @@
 <indexedmzML 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/mzML1.1.2_idx.xsd">
   <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" id="MassLynxTest" version="1.1.0">
     <cvList count="2">
-      <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="4.1.12" URI="https://raw.githubusercontent.com/HUPO-PSI/psi-ms-CV/master/psi-ms.obo"/>
+      <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="4.1.41" URI="https://raw.githubusercontent.com/HUPO-PSI/psi-ms-CV/master/psi-ms.obo"/>
       <cv id="UO" fullName="Unit Ontology" version="09:04:2014" URI="https://raw.githubusercontent.com/bio-ontology-research-group/unit-ontology/master/unit.obo"/>
     </cvList>
     <fileDescription>
@@ -391,7 +391,7 @@
       <software id="MassLynx" version="4.1">
         <cvParam cvRef="MS" accession="MS:1000534" name="MassLynx" value=""/>
       </software>
-      <software id="pwiz_Reader_Waters" version="3.0.19044">
+      <software id="pwiz_Reader_Waters" version="3.0.20287">
         <cvParam cvRef="MS" accession="MS:1000615" name="ProteoWizard software" value=""/>
       </software>
     </softwareList>
@@ -421,7 +421,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="17"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="22.488966" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="22.488965988159" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -473,7 +473,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="17"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="23.8005009" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="23.800500869751" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -525,7 +525,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="19"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="28.0034008" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="28.003400802612" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -577,7 +577,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="19"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="29.0998173" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="29.099817276001" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -629,7 +629,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="19"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="29.3877659" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="29.387765884399" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -681,7 +681,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="19"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="29.4785671" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="29.478567123413" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -733,7 +733,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="13"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="30.3237991" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="30.323799133301" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -785,7 +785,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="13"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="30.4411335" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="30.441133499146" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -837,7 +837,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="13"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="30.5251675" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="30.52516746521" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -889,7 +889,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="21"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="41.1892662" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="41.189266204834" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -941,7 +941,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="16"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="47.7860336" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="47.786033630371" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -993,7 +993,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="23"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="54.191967" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="54.191967010498" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -1045,7 +1045,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="18"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="57.8528824" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="57.852882385254" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -1097,7 +1097,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="18"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="58.7257652" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="58.725765228271" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -1149,7 +1149,7 @@
             <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
             <scan>
               <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="24"/>
-              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="69.4673462" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="69.467346191406" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
               <scanWindowList count="1">
                 <scanWindow>
                   <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="50.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
@@ -1193,7 +1193,7 @@
       <chromatogramList count="25" defaultDataProcessingRef="pwiz_Reader_Waters_conversion">
         <chromatogram index="0" id="TIC" defaultArrayLength="5112">
           <cvParam cvRef="MS" accession="MS:1000235" name="total ion current chromatogram" value=""/>
-          <binaryDataArrayList count="2">
+          <binaryDataArrayList count="3">
             <binaryDataArray encodedLength="21040">
               <cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" value=""/>
               <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
@@ -1206,6 +1206,12 @@
               <cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of detector counts"/>
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+              <cvParam cvRef="MS" accession="MS:1000522" name="64-bit integer" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000786" name="non-standard data array" value="function" unitCvRef="UO" unitAccession="UO:0000186" unitName="dimensionless unit"/>
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-      <offset idRef="SRM SIC Q1=759.426 Q3=832.471 function=12 offset=1">296249</offset>
+      <offset idRef="TIC">138418</offset>
+      <offset idRef="SRM SIC Q1=418.726 Q3=666.343 function=1 offset=0">185298</offset>
+      <offset idRef="SRM SIC Q1=418.726 Q3=723.362 function=1 offset=1">189880</offset>
+      <offset idRef="SRM SIC Q1=461.745 Q3=476.261 function=2 offset=0">194530</offset>
+      <offset idRef="SRM SIC Q1=461.745 Q3=722.401 function=2 offset=1">199176</offset>
+      <offset idRef="SRM SIC Q1=527.288 Q3=581.261 function=3 offset=0">203842</offset>
+      <offset idRef="SRM SIC Q1=527.288 Q3=841.416 function=3 offset=1">208227</offset>
+      <offset idRef="SRM SIC Q1=582.318 Q3=595.305 function=4 offset=0">212584</offset>
+      <offset idRef="SRM SIC Q1=582.318 Q3=951.471 function=4 offset=1">217900</offset>
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+      <offset idRef="SRM SIC Q1=644.862 Q3=834.448 function=9 offset=0">264053</offset>
+      <offset idRef="SRM SIC Q1=644.862 Q3=947.527 function=9 offset=1">267832</offset>
+      <offset idRef="SRM SIC Q1=721.853 Q3=856.372 function=10 offset=0">271593</offset>
+      <offset idRef="SRM SIC Q1=721.853 Q3=1067.48 function=10 offset=1">277202</offset>
+      <offset idRef="SRM SIC Q1=724.407 Q3=778.393 function=11 offset=0">282803</offset>
+      <offset idRef="SRM SIC Q1=724.407 Q3=1079.56 function=11 offset=1">288055</offset>
+      <offset idRef="SRM SIC Q1=759.426 Q3=761.435 function=12 offset=0">293231</offset>
+      <offset idRef="SRM SIC Q1=759.426 Q3=832.471 function=12 offset=1">297102</offset>
     </index>
   </indexList>
-  <indexListOffset>300205</indexListOffset>
-  <fileChecksum>dd6223a8d7fcf64e7b1270ed861077758703acd7</fileChecksum>
+  <indexListOffset>301058</indexListOffset>
+  <fileChecksum>4458a8c91171a5d1f242564986152d5e914567f9</fileChecksum>
 </indexedmzML>
--- a/test-data/SciexTest-HPINalone-NE-srmAsSpectra.mzXML	Mon Nov 16 17:24:27 2020 +0000
+++ b/test-data/SciexTest-HPINalone-NE-srmAsSpectra.mzXML	Mon Nov 30 16:00:27 2020 +0000
@@ -15,12 +15,12 @@
       <software type="acquisition" name="Analyst" version="unknown"/>
     </msInstrument>
     <dataProcessing>
-      <software type="conversion" name="ProteoWizard software" version="3.0.19044"/>
+      <software type="conversion" name="ProteoWizard software" version="3.0.20287"/>
       <processingOperation name="Conversion to mzML"/>
     </dataProcessing>
     <scan num="1"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -30,14 +30,14 @@
           totIonCurrent="40.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="107"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdzDEOgkAQQFFKSwsLCwpDjDHGGEFBQYVlT8aRPQL1vGkmb34yRRFn+kcnetrgLd7hPS7xAVf4yD7Rz/iCr/jGvzu9xg1+4Cdu4z119Bd+4x4P+IO/+IdHPOGkl+iZPtMzPce+Ajw5E4I=</peaks>
+             compressedLen="284"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/w0DFDhUbHa5ILxSC84vnRQUkrAqFSe/PvhDfqZLOpzfWKTCXcHsDufXXkoDAYT5aPZ1KLX4MlpNhvNbujaEGiXWwPmFk9LOO34SdlCB8jsXG/5YMEEPLt/0y+zRaxlnOB9dHqofzi9+eHqSleZxuHn1Rs7/YiZeRJhnlbFc9tlsOL/90ZK7+lIL4PzerofCDn5L4fwCZ42e58wbEHyj/hiNr4cdTGDmXzoYcrL1A1y+4RVH6pT1/nB+2yTU8O6xamRTuasP55c1z4hn+zYFzk9XNgYBnOHbEvnjyt/P2+D8LiZTbmCI43R/bXIFqnrjNTdf2DnB+ZMOCS1mDVZDmN9dgBrfTEeMToWvwCUPAK6ah78=</peaks>
     </scan>
     <scan num="2"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -47,14 +47,14 @@
           totIonCurrent="40.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="111"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdzrsOgkAQQFFKSgsKCgtDiDHGEF4+QIGFL/OT/QQbmj3bTE7uZLJJEr/lFzvQQ4oPOMM5PuITLnCJz/iCr/iGK1zjBre4wz3zvs/93+HB/hO/8IBH/Ob+hz7hGS846G/slb7SN/oW9z+zqhOC</peaks>
+             compressedLen="282"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/w0DFDhUbHa5ILxSC84vnRQUkrAqFSe/PvhDfqZLOpzfWKTCXcHsDufXXkoDAYT5aPZ1KLX4MlpNhvNbujaEGiXWwPmFk9LOO34ShvM7Fxv+WDBBD85v+mX26LWMM055dP3FD09PstI8jnC/kfO/mIkXEeZZZSyXfTYbzm9/tOSuvtQCOL+366Gwg99SOL/AWaPnOfMGBxMY36g/RuPrYQcVmPmXDoacbP0AV9/wiiN1ynp/OL9tEmp491g1sqnc1Yfzy5pnxLN9mwLnpysbgwDcfPTwbYn8ceXv521wfheTKTcwxHG6vza5AlW98ZqbL+yc4PxJh4QWswarIczvLkCNb6YjRqfCV+CSBwAmGoe/</peaks>
     </scan>
     <scan num="3"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -64,14 +64,14 @@
           totIonCurrent="40.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="109"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdzjsOglAURVFKSwsKCwtjCDHEEFQ+AgIPRuaQHYINzVu3OVnZzU2S+JZf7EAPB3zEKT7hM77gK872rffN6Tdc4DsucYUf+IlfuMYN/7b0Dr9xjwc84g+e8IwXHPQ39kpf6Rt9i/sfyx4TLg==</peaks>
+             compressedLen="284"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/w0DFDhUbHa5ILxSC84vnRQUkrAqFSe/PvhDfqZLOpzfWKTCXcHsDufXXkoDAYT5aPZ1KLX4MlpNhvNbujaEGiXWwPmFk9LOO34SdjCB8jsXG/5YMEEPLt/0y+zRaxlnOB9dHqofzi9+eHqSleZxhPuNnP/FTLyIMM8qY7nss9lwfvujJXf1pRbA+b1dD4Ud/JbC+QXOGj3PmTcg+Eb9MRpfD8PdW3/pYMjJ1g9w+YZXHKlT1vvD+W2TUMO7x6qRTeWuPpxf1jwjnu3bFDg/XdkYBOB89PBtifxx5e/nbXB+F5MpNzDEcbq/NrkCVb3xmpsv7Jzg/EmHhBazBqshzO8uQI1vpiNGp8JX4JIHAD2Oh2s=</peaks>
     </scan>
     <scan num="4"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -81,14 +81,14 @@
           totIonCurrent="30.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="106"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdyTEOgkAARFFKSgsKCwpDiDGGGBUQUIGFk3lkj0BDs2+ayctPknjzP3aghxQfcIaPOMcnXOASn/EFX3GFb/iOH/iJa9zsP+3f0l+4wz0e8Bt/8BePeMIzDvoXe6Ev9JW+xn0DFhgSxA==</peaks>
+             compressedLen="279"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/w0DFDhUbHa5ILxSC84vnRQUkrAqFSe/PvhDfqZLOpzfWKTCXcHsDufXXkoDAYT5aPZ1KLX4MlpNhvNbujaEGiXWwPmFk9LOO34ShvM7Fxv+WDBBD85v+mX26LWMM055dP3FD09PstI8jnC/kfO/mIkXEeZZZSyXfTYbzm9/tOSuvtQCOL+366Gwg99SOL/AWaPnOfMGBzsY36g/RuPrYYT5lw6GnGz9AOc3vOJInbLeH85vm4Qa3j1WjWwqd/Xh/LLmGfFs36bA+enKxiAA56OHb0vkjyt/P2+D87uYTLmBIY7T/bXJFajqjdfcfGHnBOdPOiS0mDVYDWF+dwFqfDMdMToVvgKXPACIeYcB</peaks>
     </scan>
     <scan num="5"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -98,14 +98,14 @@
           totIonCurrent="40.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="109"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdyjkKgDAURdGUlhYWFhYiQUREHOI8ZFiZS3YJFqbJ/c3jcL8Q4en3XyP9CjgK/00MJ3AKZ3AOF7CES7iCa7jxq/y26B3cwwM8wgqe4Ble4BXe4B0+4BO+4BvWsKGf0Bbdojt0F/YP+HkTgg==</peaks>
+             compressedLen="286"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/w0DFDhUbHa5ILxSy0EFyi+dFBSSsCoVnQ9XXx/8IT/TJR3ObyxS4a5gdofzay+lgQDCfDT7OpRafBmtJsP5LV0bQo0Sa+D8wklp5x0/CcP5nYsNfyyYoAfnN/0ye/RaxhmnPFS/gwmUX/zw9CQrzeMI9xs5/4uZeBFhnlXGctlns+H89kdL7upLLYDze7seCjv4LYXzC5w1ep4zb0DwjfpjNL4eRph/6WDIydYPcH7DK47UKev94fy2SeDwhvN7rBrZVO7qw/llzTPi2b5NgfPTlY1BAM5HD9+WyB9X/n7eBud3MZlyA0Mcp/trkytQ1RuvufnCzgnOn3RIaDFrsBrC/O4C1PhmOmJ0KnwFLnkAaumHvw==</peaks>
     </scan>
     <scan num="6"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -115,14 +115,14 @@
           totIonCurrent="30.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="106"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdzDEOglAQRVFKSwsLCwpDjDHGGEFBQYXPXxlLdgnUc6Z5ObnJFEW86R+d6GmDt3iH97jEB1zhIz7hM77gK77Fv+lOr3GDH/jJtvQOv/Ab93jAH/zFPzziCSe9RM/0mZ7pOfYVl64THg==</peaks>
+             compressedLen="281"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/w0DFDhUbHa5ILxSC84vnRQUkrAqFSe/PvhDfqZLOpzfWKTCXcHsDufXXkoDAYT5aPZ1KLX4MlpNhvNbujaEGiXWwPmFk9LOO34ShvM7Fxv+WDBBD85v+mX26LWMM055dP3FD09PstI87qACc7+R87+YiRcR5lllLJd9NhvOb3+05K6+1AI4v7frobCD31I4v8BZo+c58wYHExjfqD9G4+thRPhcOhhysvUDnN/wiiN1ynp/OL9tEmp491g1sqnc1Yfzy5pnxLN9mwLnpysbgwCcjx6+LZE/rvz9vA3O72Iy5QaGOE731yZXoKo3XnPzhZ0TnD/pkNBi1mA1hPndBajxzXTE6FT4ClzyAAoeh1s=</peaks>
     </scan>
     <scan num="7"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -132,14 +132,14 @@
           totIonCurrent="90.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="113"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxd0DkKgDAURVFLSwsLCwsRERERhzgPGXBhLtkl2PwmN83jcH+VIPCf/nwbdBPCERzDCZzCGZzDBVzCFVzDjaySbeEO9z08wCOs4En2kZ3RF3iFN3iXlX8wB/oJX/ANa9jQr2+LbtEduvP7D6lFFBY=</peaks>
+             compressedLen="284"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/w0DFDhUbHa5ILxSC84vnRQUkrAqFSe/PvhDfqZLOpzfWKTCXcHsDufXXkoDAYT5aPZ1KLX4MlpNhvNbujaEGiXWwPmFk9LOO34ShvM7Fxv+WDBBD85v+mX26LWMM055qH4HEyi/+OHpSVaax+H8eiPnfzETLyLMs8pYLvtsNpzf/mjJXX2pBXB+b9dDYQe/pXB+gbNGz3PmDQi+UX+MxtfDDi4w8y8dDDnZ+gEu3/CKI3XKen84v20Sanj3WDWyqdzVh/PLmmfEs32b4qAC5acrG4MAzvBtifxx5e/nbXB+F5MpNzDEcbq/NrkCVb3xmpsv7Jzg/EmHhBazBqshzO8uQI1vpiNGp8JX4JIHABu1iFM=</peaks>
     </scan>
     <scan num="8"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -149,14 +149,14 @@
           totIonCurrent="50.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="109"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdzDkKgEAMQNEpLS0sLCxEBhERcd+XOCfzyB7BYqr8NOHlQ4zxI9bv+zNqBF0C9BCO4BhO4BTOYAvncAGXcAXX+q806C3cwT08wKO+y4Q+wwu8whu8wwd8whd8w0K/2g/6g+7Qne4/WIQT5g==</peaks>
+             compressedLen="289"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/42DCgMYOFRsdrkgvFKLAQocSicFhSSsSoXLQ/lw+frgD/mZLulwfmORCncFszucX3spDQTgfKh9cH6HUosvo9VkOL+la0OoUWINnF84Ke284ydhOL9zseGPBRP04PymX2aPXss445RH11/88PQkK83jcP/UGzn/i5l4EWGeVcZy2Wez4fz2R0vu6kstgPN7ux4KO/gthfMLnDV6njNvQPCN+mM0vh52MIGZf+lgyMnWD3D5hlccqVPW+8P5bZNQw7vHqpFN5a4+nF/WPCOe7dsUOD9d2RgE4Hz08G2J/HHl7+dtcH4Xkyk3MMRxur82uQJVvfGamy/snOD8SYeEFrMGqyHM7y5AjW+mI0anwlfgkgcAyuWIIw==</peaks>
     </scan>
     <scan num="9"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -166,14 +166,14 @@
           totIonCurrent="90.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="113"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdzjkKgDAABdGUlhYWFhYiIiIi7rvZTuaRPYJNUmRsPo9JJEKEn/pCa3QdwTGcwCmcwTlcwCW2Qq/hBm7dzm479B4e4BGeYP9f/77FrXS74vyG8zv6AZ/whfs3+gNLWMGafkMbdINu0W3Yf21yFMg=</peaks>
+             compressedLen="288"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/w0DFDhUbHa5ILxSC84vnRQUkrAqFSe/PvhDfqZLOpzfWKTCXcHsDufXXkoDAYT5aPZ1KLX4MlpNhvNbujaEGiXWwPmFk9LOO34SdlCB8jsXG/5YMEEPLt/0y+zRaxlnOB9dHqbfBMovfnh6kpXmcYT7jZz/xUy8iDDPKmO57LPZcH77oyV39aUWwPm9XQ+FHfyWwvkFzho9z5k3wN1XYNQfo/H1sIMdzPxLB0NOtn6Aq294xZE6Zb0/XH3bJNTw7rFqZFO5qw/nlzXPiGf7NgXOT1c2BgG4fvTwbYn8ceXv521wfheTKTcwxHG6vza5AlW98ZqbL+yc4PxJh4QWswarIczvLkCNb6YjRqfCV+CSBwDf04kF</peaks>
     </scan>
     <scan num="10"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -183,14 +183,14 @@
           totIonCurrent="80.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="116"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdzzkKgEAMQNEpLS0sLCxERERE3Pcl48k8skewUIv8acLjp8gY8z6J33ncRj1BFwfdhT3YhwM4hCM4hhM4hTM4hwu4hCu4hhu41XdKB/fYH9BH9Ame4QVe4Q3e4QOWb/7/kEvfZ7FvL+0T/dT9Acb4FRI=</peaks>
+             compressedLen="291"
+             precision="64"
+             byteOrder="network"
+             contentType="m/z-int">eJxzqDjEr75b/42DCgMYOFRsdrkgvFKLAQocSicFhSSsSoXLQ/lw+frgD/mZLulwfmORCncFszucX3spDQTgfKh9cH6HUosvo9VkOL+la0OoUWINnF84Ke284ydhOL9zseGPBRP04PymX2aPXss445RH11/88PQkK83jCPcbOf+LmXgRYZ5VxnLZZ7Ph/PZHS+7qSy2A83u7Hgo7+C2F8wucNXqeM2+Ah0+BUX+MxtfDcH79pYMhJ1s/wNU3vOJInbLeHy7fNgk1vHusGtlU7urD+WXNM+LZvk2B89OVjUEAZ/i2RP648vfzNji/i8mUGxjiON1fm1wBUu9gAlNvvObmCzsnuPsmHRJazBqshjC/uwA1vpmOGJ0KX4FLHgA5aIlP</peaks>
     </scan>
     <scan num="11"
           scanType="SRM"
-          centroided="0"
+          centroided="1"
           msLevel="1"
           peaksCount="38"
           polarity="+"
@@ -200,14 +200,14 @@
           totIonCurrent="70.0"
           msInstrumentID="1">
       <peaks compressionType="zlib"
-             compressedLen="117"
-             precision="64"
-             byteOrder="network"
-             contentType="m/z-int">eJxdzjsKgDAQRdGUlhYWFhYiIiIi/v+axJW5ZJdgkyly0zzOvAmMUv7Tn2+D3gRwCEdw7DJ3maBP4QyWf6PLAn0JV3ANN3ALd3APD7DcJXdOmM/YX+AV3uAdPuATvuAb1rBxKfeb1+8t9i36B/3j9z8fcBRa</peaks>
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