# HG changeset patch
# User galaxyp
# Date 1605547467 0
# Node ID 06747cba568597ec2dd6367c0635f052194aaafb
# Parent  a13a1ee66232ca8cc6b738c8306aa7207f3deb63
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/msconvert commit 79157337a253a1c2fce2ad1739668c66b6c54df1"

diff -r a13a1ee66232 -r 06747cba5685 msconvert.xml
--- a/msconvert.xml	Fri Mar 22 14:16:55 2019 -0400
+++ b/msconvert.xml	Mon Nov 16 17:24:27 2020 +0000
@@ -1,4 +1,4 @@
-<tool id="msconvert" name="msconvert" version="@VERSION@.0">
+<tool id="msconvert" name="msconvert" version="@VERSION@.1">
   <description>Convert and/or filter mass spectrometry files</description>
   <macros>
       <import>msconvert_macros.xml</import>
@@ -7,7 +7,7 @@
       <container type="docker">chambm/pwiz-skyline-i-agree-to-the-vendor-licenses:@FULL_VERSION@</container>
   </requirements>
   <expand macro="msconvertCommand" />
-  <inputs> 
+  <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" />
       <expand macro="msconvertInputParameters" />
   </inputs>
diff -r a13a1ee66232 -r 06747cba5685 msconvert_macros.xml
--- a/msconvert_macros.xml	Fri Mar 22 14:16:55 2019 -0400
+++ b/msconvert_macros.xml	Mon Nov 16 17:24:27 2020 +0000
@@ -1,7 +1,7 @@
 <macros>
   <token name="@VERSION@">3.0.19052</token>
   <token name="@FULL_VERSION@">@VERSION@-089e81090</token>
-  
+
   <xml name="msconvertCommand">
     <command detect_errors="exit_code">
 <![CDATA[
@@ -39,32 +39,29 @@
       ln -s '$data_processing.precursor_refinement.input_ident' '$input_ident_name' &&
     #end if
 
-    uid=`id -u` &&
-    gid=`id -g` &&
 
-    wine64_anyuser msconvert ${inputmask}
+    CAN_SUDO=\$(sudo -n -l 2> /dev/null; echo \$?) &&
+    if [ "\$CAN_SUDO" -eq "0" ]; then
+        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);
+    fi
+    &&
+    \$WINE msconvert ${inputmask}
+
     --outdir outputs
     --${output_type}
-
-    #if $general_options.combineIonMobilitySpectra:
-    --combineIonMobilitySpectra
-    #end if
-
-    #if $general_options.simAsSpectra:
-    --simAsSpectra
-    #end if
-
-    #if $general_options.srmAsSpectra:
-    --srmAsSpectra
-    #end if
-
-    #if $general_options.acceptZeroLengthSpectra:
-    --acceptZeroLengthSpectra
-    #end if
-
-    #if $general_options.ignoreUnknownInstrumentError:
-    --ignoreUnknownInstrumentError
-    #end if
+    $general_options.combineIonMobilitySpectra
+    $general_options.simAsSpectra
+    $general_options.srmAsSpectra
+    $general_options.acceptZeroLengthSpectra
+    $general_options.ignoreUnknownInstrumentError
 
     #if $general_options.scan_summing.do_scan_summing:
       --filter "scanSumming precursorTol=$general_options.scan_summing.precursorTol scanTimeTol=$general_options.scan_summing.scanTimeTol ionMobilityTol=$general_options.scan_summing.ionMobilityTol"
@@ -141,6 +138,9 @@
         --filter "MS2Deisotope"
       #end if
 
+      #if $data_processing.demultiplex.demultiplex_on
+        --filter "demultiplex massError=$data_processing.demultiplex.massError$data_processing.demultiplex.massErrorUnits nnlsMaxIter=$data_processing.demultiplex.nnlsMaxIter nnlsEps=$data_processing.demultiplex.nnlsEps noWeighting=$data_processing.demultiplex.noWeighting demuxBlockExtra=$data_processing.demultiplex.demuxBlockExtra variableFill=$data_processing.demultiplex.variableFill noSumNormalize=$data_processing.demultiplex.noSumNormalize optimization=$data_processing.demultiplex.optimization interpolateRT=$data_processing.demultiplex.interpolateRT minWindowSize=$data_processing.demultiplex.minWindowSize"
+      #end if
 
     ## SCAN INCLUSION/EXCLUSION FILTERS
       #if str($filtering.activation) != "false"
@@ -178,8 +178,8 @@
       #if str($filtering.analyzer) != "false"
         --filter "analyzer $filtering.analyzer"
       #end if
-      
-    ## OUTPUT ENCODING
+
+      ## OUTPUT ENCODING
       #set $mz_encoding = str($settings.mz_encoding)
       #set $intensity_encoding = str($settings.intensity_encoding)
       #if $mz_encoding == $intensity_encoding
@@ -214,14 +214,21 @@
 
       #if $general_options.multi_run_output.do_multi_run_output == 'false':
         --outfile '${os.path.splitext($basename)[0]}'
-        && sudo mv 'outputs/${os.path.splitext($basename)[0]}.${output_type}' '${output}' && sudo chown \$uid:\$gid '${output}'
+        && 
+        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
       #else
-        && sudo chown \$uid:\$gid 'outputs' -R
         && ls -la outputs/
       #end if
 
       #if $data_processing.precursor_refinement.use_mzrefinement
-        && sudo mv '$output_refinement_name' '$output_refinement' && sudo chown \$uid:\$gid '$output_refinement'
+      && if [ "\$CAN_SUDO" -ne "0" ]; then
+        mv '$output_refinement_name' '$output_refinement';
+      fi
       #end if
 ]]>
     </command>
@@ -240,7 +247,7 @@
       <option value="ms2">ms2</option>
     </param>
 
-    <section name="data_processing" title="Data Processing Filters">  
+    <section name="data_processing" title="Data Processing Filters">
         <conditional name="peak_picking">
             <param type="boolean" name="pick_peaks" label="Apply peak picking?" truevalue="true" falsevalue="false" />
             <when value="false" />
@@ -376,11 +383,35 @@
 
       <param name="ms2deisotope" type="boolean" label="Deisotope MS2 using Markey method" help="" truevalue="true" falsevalue="false" />
 
+      <conditional name="demultiplex">
+        <param name="demultiplex_on" type="boolean" label="Demultiplex overlapping or MSX spectra" help="Separates overlapping or MSX multiplexed spectra into several demultiplexed spectra by inferring from adjacent multiplexed spectra. Optionally handles variable fill times (for Thermo)" />
+        <when value="true">
+          <param name="massError" type="float" label="Demultiplex Mass Tolerance" value="10" />
+          <param name="massErrorUnits" type="select" label="Units for Demultiplex Mass Tolerance">
+            <option value="MZ">mz</option>
+            <option value="PPM" selected="true">ppm</option>
+          </param>
+          <param name="nnlsMaxIter" type="integer" label="Maximum iterations for NNLS solve" value="50"/>
+          <param name="nnlsEps" type="float" label="Epsilon value for convergence criterion of NNLS solver" value="1e-10"/>
+          <param name="demuxBlockExtra" type="float" label="DemuxBlockExtra" help="Multiplier to expand or reduce the # of spectra considered when demultiplexing. If 0, a fully determined system of equations is built. If > 1.0, the number of rows included in the system is extended DemuxBlockExtra * (# scans in 1 duty cycle)" value="0"/>
+          <param name="variableFill" type="boolean" truevalue="true" falsevalue="false" label="Allow fill times to vary for each scan window"/>
+          <param name="noSumNormalize" type="boolean" truevalue="false" falsevalue="true" checked="True" label="Normalize sums" help="After demultiplex solve, scale the sum of the intensities contributed from each of the input windows to match the non-demultiplexed intensity"/>
+          <param name="optimization" type="select" label="Optimization" help="Optimizations can be applied when experimental design is known">
+            <option value="none" selected="true">None</option>
+            <option value="overlap_only">Overlap only</option>
+          </param>
+          <param name="interpolateRT" type="boolean" truevalue="true" falsevalue="false" checked="True" label="Interpolate scan time"/>
+          <param name="noWeighting" type="boolean" truevalue="false" falsevalue="true" checked="True" label="Weight nearby spectra higher" help="If true, weight the spectra nearby to the input spectrum more heavily in the solve than the outer ones. Weighting is only applied if interpolateRetentionTime is false"/>
+          <param name="minWindowSize" type="float" label="Minimum window size" value="0.2"/>
+        </when>
+        <when value="false" />
+      </conditional>
+
     </section>
 
 
     <section name="filtering" title="Scan Inclusion/Exclusion Filters">
-      
+
       <param name="activation" type="select" label="Filter by Activation">
         <option value="false" selected="true">no</option>
         <option value="ETD">ETD</option>
@@ -435,7 +466,7 @@
     </section>
 
     <section name="general_options" title="General Options">
-      <param argument="--combineIonMobilitySpectra" type="boolean" label="Combine ion mobility spectra" help="When false, each mobility scan is written as a separate spectrum. When true, each retention time point will have a single merged scan. For Bruker TIMS spectra, the ion mobilities will be preserved in a separate binaryDataArray, and for TIMS PASEF MS2s, each precursor will be merged separately." />
+      <param argument="--combineIonMobilitySpectra" type="boolean" truevalue="--combineIonMobilitySpectra" falsevalue="" label="Combine ion mobility spectra" help="When false, each mobility scan is written as a separate spectrum. When true, each retention time point will have a single merged scan. For Bruker TIMS spectra, the ion mobilities will be preserved in a separate binaryDataArray, and for TIMS PASEF MS2s, each precursor will be merged separately." />
 
       <conditional name="scan_summing">
         <param name="do_scan_summing" type="boolean" truevalue="true" falsevalue="false" label="Sum adjacent scans" help="Sums MS2 sub-scans whose precursors are similar in the m/z, scan time, and/or ion mobility dimensions. It is useful for some Waters DDA data and Bruker PASEF data, where sub-scans should be summed together to increase the SNR" />
@@ -447,10 +478,10 @@
         </when>
       </conditional>
 
-      <param argument="--simAsSpectra" type="boolean" label="SIM as Spectra" help="Write selected ion monitoring as spectra, not chromatograms" />
-      <param argument="--srmAsSpectra" type="boolean" label="SRM as Spectra" help="Write selected reaction monitoring as spectra, not chromatograms" />
-      <param argument="--acceptZeroLengthSpectra" type="boolean" label="Accept zero-length spectra" help="Some vendor readers have an efficient way of filtering out empty spectra, but it takes more time to open the file" />
-      <param argument="--ignoreUnknownInstrumentError" type="boolean" label="Ignore unknown instrument error" help="If true, if an instrument cannot be determined from a vendor file, it will not be an error" />
+      <param argument="--simAsSpectra" type="boolean" truevalue="--simAsSpectra" falsevalue="" label="SIM as Spectra" help="Write selected ion monitoring as spectra, not chromatograms" />
+      <param argument="--srmAsSpectra" type="boolean" truevalue="--srmAsSpectra" falsevalue=""  label="SRM as Spectra" help="Write selected reaction monitoring as spectra, not chromatograms" />
+      <param argument="--acceptZeroLengthSpectra" type="boolean" truevalue="--acceptZeroLengthSpectra" falsevalue=""  label="Accept zero-length spectra" help="Some vendor readers have an efficient way of filtering out empty spectra, but it takes more time to open the file" />
+      <param argument="--ignoreUnknownInstrumentError" type="boolean" truevalue="--ignoreUnknownInstrumentError" falsevalue=""  label="Ignore unknown instrument error" help="If true, if an instrument cannot be determined from a vendor file, it will not be an error" />
 
       <conditional name="multi_run_output">
         <param name="do_multi_run_output" type="boolean" truevalue="true" falsevalue="false" label="Output multiple runs per file" help="Some input types can store multiple runs (samples) in a single file (e.g. WIFF). Each run must be written to a separate output file, so check this option if you want to output all runs for a file (each file will create a dataset collection)" />
@@ -487,7 +518,7 @@
       <param type="boolean" name="gzip_compression" label="Compress output file with gzip" truevalue="true" falsevalue="false" />
     </section>
   </xml>
-  
+
   <xml name="msconvertOutput">
     <outputs>
       <data format="mzml" name="output" label="${($input.name[:-4] if $input.name.endswith('.tar') else $input.name).rsplit('.',1)[0]}.${output_type}" >
@@ -619,7 +650,7 @@
       <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" lines_diff="8" />
     </test>
     <test>
       <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
@@ -709,7 +740,7 @@
       <output name="output" file="Rpal_01-mzRefinement.mzML" compare="sim_size" delta="0" />
       <output name="output_refinement" file="Rpal_01.pepXML.mzRefinement.tsv" />
     </test>
-    
+
     <test>
       <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
       <param name="license_agreement" value="true" />
diff -r a13a1ee66232 -r 06747cba5685 msconvert_macros.xml.orig
--- a/msconvert_macros.xml.orig	Fri Mar 22 14:16:55 2019 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,897 +0,0 @@
-<macros>
-  <token name="@VERSION@">3.0.19052</token>
-  <token name="@FULL_VERSION@">@VERSION@-089e81090</token>
-  
-  <xml name="msconvertCommand">
-    <command detect_errors="exit_code">
-<![CDATA[
-    #import re
-    #set $ext = $input.ext
-
-    ## sanitize display name for use as temp filename
-    #set basename = $re.sub(r'[^\w\.\-\+]','_',$input.element_identifier)
-
-    #if $ext == 'wiff':
-      ln -s '${input.extra_files_path}/wiff' '${basename}.wiff' &&
-      ln -s '${input.extra_files_path}/wiff_scan' '${basename}.wiff.scan' &&
-    #elif $ext.endswith('tar'):
-      ln -s '$input' '${basename}' &&
-      tar xf '${basename}' &&
-      #set basename = $os.path.splitext($basename)[0]
-    #else
-      ln -s '$input' '${basename}' &&
-    #end if
-    
-    #if $data_processing.precursor_refinement.use_mzrefinement
-      #set input_ident_name = ".".join((os.path.splitext($basename)[0], $data_processing.precursor_refinement.input_ident.ext))
-      #set output_refinement_name = os.path.splitext($basename)[0] + '.mzRefinement.tsv'
-      ln -s '$data_processing.precursor_refinement.input_ident' '$input_ident_name' &&
-    #end if
-
-    uid=`id -u` &&
-    gid=`id -g` &&
-
-    wine64_anyuser msconvert '${basename}'
-    --outdir outputs
-    --${output_type}
-
-    #if $general_options.combineIonMobilitySpectra:
-    --combineIonMobilitySpectra
-    #end if
-
-    #if $general_options.simAsSpectra:
-    --simAsSpectra
-    #end if
-
-    #if $general_options.srmAsSpectra:
-    --srmAsSpectra
-    #end if
-
-    #if $general_options.acceptZeroLengthSpectra:
-    --acceptZeroLengthSpectra
-    #end if
-
-    #if $general_options.ignoreUnknownInstrumentError:
-    --ignoreUnknownInstrumentError
-    #end if
-
-    #if $general_options.scan_summing.do_scan_summing:
-      --filter "scanSumming precursorTol=$general_options.scan_summing.precursorTol scanTimeTol=$general_options.scan_summing.scanTimeTol ionMobilityTol=$general_options.scan_summing.ionMobilityTol"
-    #end if
-
-    #if $general_options.multi_run_output.do_multi_run_output:
-      #if len($general_options.multi_run_output.run_index_set) > 0
-        --runIndexSet "
-        #for $index in $general_options.multi_run_output.run_index_set
-          [${index.from},${index.to}]
-        #end for
-        "
-      #end if
-    #else
-      --runIndexSet $general_options.multi_run_output.runIndexSet
-    #end if
-
-    ## Strip sourceFile location since it is meaningless on HPC systems and causes problems with functional tests
-    --stripLocationFromSourceFiles
-
-    ## DATA PROCESSING FILTERS (NOTE: FOR VENDOR METHOD TO WORK, PEAK PICKING MUST BE THE FIRST FILTER!)
-      #if $data_processing.peak_picking.pick_peaks
-        --filter "peakPicking $data_processing.peak_picking.pick_peaks_algorithm msLevel=$data_processing.peak_picking.pick_peaks_ms_levels"
-      #end if
-
-      #if $data_processing.precursor_refinement.use_mzrefinement
-      --filter "mzRefiner $input_ident_name
-        msLevels=$data_processing.precursor_refinement.precursor_refinement_ms_levels
-        thresholdScore=$data_processing.precursor_refinement.thresholdScore
-        thresholdValue=$data_processing.precursor_refinement.thresholdValue
-        thresholdStep=$data_processing.precursor_refinement.thresholdStep
-        maxSteps=$data_processing.precursor_refinement.thresholdMaxSteps assumeHighRes=1"
-      #end if
-
-      #if str($data_processing.charge_state_calculation.charge_state_calculation_method) == "predictor"
-      --filter "chargeStatePredictor
-        overrideExistingCharge=$data_processing.charge_state_calculation.predictor_overrideExistingCharge
-        minMultipleCharge=$data_processing.charge_state_calculation.minMultipleCharge
-        maxMultipleCharge=$data_processing.charge_state_calculation.maxMultipleCharge
-        singleChargeFractionTIC=$data_processing.charge_state_calculation.singleChargeFractionTIC
-        maxKnownCharge=$data_processing.charge_state_calculation.maxKnownCharge"
-      #else if str($data_processing.charge_state_calculation.charge_state_calculation_method) == "turbocharger"
-      --filter "turbocharger
-        minCharge=$data_processing.charge_state_calculation.minCharge
-        maxCharge=$data_processing.charge_state_calculation.maxCharge
-        precursorsBefore=$data_processing.charge_state_calculation.precursorsBefore
-        precursorsAfter=$data_processing.charge_state_calculation.precursorsAfter
-        halfIsoWidth=$data_processing.charge_state_calculation.halfIsoWidth
-        defaultMinCharge=$data_processing.charge_state_calculation.defaultMinCharge
-        defaultMaxCharge=$data_processing.charge_state_calculation.defaultMaxCharge"
-      #end if
-
-      #for threshold_entry in $data_processing.thresholds
-        --filter "threshold $threshold_entry.threshold_type $threshold_entry.value $threshold_entry.orientation"
-      #end for
-
-      #if $data_processing.filter_mz_windows.do_mzwindow_filter
-        --filter "mzWindow [$data_processing.filter_mz_windows.mz_window_from,$data_processing.filter_mz_windows.mz_window_to]"
-      #end if
-
-      #if $data_processing.etd_filtering.do_etd_filtering
-        --filter "ETDFilter $data_processing.etd_filtering.remove_precursor
-          $data_processing.etd_filtering.remove_charge_reduced
-          $data_processing.etd_filtering.remove_neutral_loss
-          $data_processing.etd_filtering.blanket_removal
-          $data_processing.etd_filtering.matching_tolerance$data_processing.etd_filtering.matching_tolerance_units"
-      #end if
-
-      #if $data_processing.ms2denoise.denoise
-        --filter "MS2Denoise $data_processing.ms2denoise.num_peaks $data_processing.ms2denoise.window_width $data_processing.ms2denoise.relax"
-      #end if
-
-      #if str($data_processing.ms2deisotope) == "true"
-        --filter "MS2Deisotope"
-      #end if
-
-
-    ## SCAN INCLUSION/EXCLUSION FILTERS
-      #if str($filtering.activation) != "false"
-      --filter "activation $filtering.activation"
-      #end if
-
-      #if len($filtering.indices) > 0
-        --filter "index
-        #for $index in $filtering.indices
-          [${index.from},${index.to}]
-        #end for
-        "
-      #end if
-
-      #if len($filtering.scan_numbers) > 0
-        --filter "scanNumber
-        #for $scan_number in $filtering.scan_numbers
-          [${scan_number.from},${scan_number.to}]
-        #end for
-        "
-      #end if
-
-      #if $filtering.strip_it.value
-         --filter "stripIT"
-      #end if
-
-      #if $filtering.filter_ms_levels.do_ms_level_filter
-        --filter "msLevel [$filtering.filter_ms_levels.ms_level_from, $filtering.filter_ms_levels.ms_level_to]"
-      #end if
-
-      #if str($filtering.polarity) != "false"
-        --filter "polarity $filtering.polarity"
-      #end if
-
-      #if str($filtering.analyzer) != "false"
-        --filter "analyzer $filtering.analyzer"
-      #end if
-      
-    ## OUTPUT ENCODING
-      #set $mz_encoding = str($settings.mz_encoding)
-      #set $intensity_encoding = str($settings.intensity_encoding)
-      #if $mz_encoding == $intensity_encoding
-        #if $mz_encoding == "64"
-          --64
-        #else
-          --32
-        #end if
-      #else
-        --mz${mz_encoding}
-        --inten${intensity_encoding}
-      #end if
-
-      #set binary_compression = str($settings.binary_compression)
-      #if $binary_compression == "zlib"
-        --zlib
-      #else if $binary_compression == "numpressLinearPic"
-        --numpressLinear --numpressPic
-      #else if $binary_compression == "numpressLinearSlof"
-        --numpressLinear --numpressSlof
-      #else if $binary_compression == "numpressLinear"
-        --numpressLinear
-      #else if $binary_compression == "numpressPic"
-        --numpressPic
-      #else if $binary_compression == "numpressSlof"
-        --numpressSlof
-      #end if
-
-      #if $settings.gzip_compression
-        --gzip
-      #end if
-
-      #if $general_options.multi_run_output.do_multi_run_output == 'false':
-        --outfile '${os.path.splitext($basename)[0]}'
-        && sudo mv 'outputs/${os.path.splitext($basename)[0]}.${output_type}' '${output}' && sudo chown \$uid:\$gid '${output}'
-      #else
-        && sudo chown \$uid:\$gid 'outputs'/*
-        && ls -la outputs/
-      #end if
-
-      #if $data_processing.precursor_refinement.use_mzrefinement
-        && sudo mv '$output_refinement_name' '$output_refinement' && sudo chown \$uid:\$gid '$output_refinement'
-      #end if
-]]>
-    </command>
-  </xml>
-
-  <xml name="msconvertInputParameters">
-    <param name="license_agreement" type="boolean" label="Do you agree to the vendor licenses?" help="This tool uses proprietary vendor libraries; to run it you must agree to the vendor licenses. Read them at http://www.proteowizard.org/licenses.html">
-        <validator type="expression" message="You must agree to the vendor licenses to run msconvert.">True == value</validator>
-    </param>
-
-    <param name="output_type" type="select" label="Output Type">
-<<<<<<< HEAD
-      <option value="mz5" selected="true">mz5</option>
-      <option value="mzml">mzML</option>
-      <option value="mzxml">mzXML</option>
-      <option value="mgf">mgf</option>
-      <option value="ms2">ms2</option>
-=======
-        <option value="mz5" selected="true">mz5</option>
-        <option value="mzML">mzML</option>
-        <option value="mzXML">mzXML</option>
-        <option value="mgf">mgf</option>
-        <option value="ms2">ms2</option>
->>>>>>> 4d10e7e3d0c5541f26c6de354471c71aa0e61213
-    </param>
-
-    <section name="data_processing" title="Data Processing Filters">  
-        <conditional name="peak_picking">
-            <param type="boolean" name="pick_peaks" label="Apply peak picking?" truevalue="true" falsevalue="false" />
-            <when value="false" />
-            <when value="true">
-                <param name="pick_peaks_ms_levels" type="select" label="Peak Peaking - Apply to MS Levels">
-                    <option value="1">MS1 Only (1)</option>
-                    <option value="2">MS2 Only (2)</option>
-                    <option value="2-">MS2 and on (2-)</option>
-                    <option value="1-" selected="true">All Levels (1-)</option>
-                </param>
-                <param type="select" name="pick_peaks_algorithm" label="Peak Picking - Algorithm" help="The vendor method only works on Agilent, Bruker, Sciex, Thermo data, and only on Windows (although some vendors work on Wine)">
-                    <option value="vendor" selected="true">Prefer vendor algorithm, fallback to local-maximum</option>
-                    <option value="cwt">CantWaiT - continuous wavelet transform</option>
-                </param>
-            </when>
-      </conditional>
-
-      <conditional name="precursor_refinement">
-        <param type="boolean" name="use_mzrefinement" label="Apply m/z refinement with identification data?" truevalue="true" falsevalue="false" checked="False" />
-        <when value="false"></when>
-        <when value="true">
-          <param name="input_ident" type="data" format="pepxml,mzid" label="MZRefinery - Input identification data" />
-          <param name="thresholdScore" type="text" value="mvh" label="MZRefinery - Threshold Score Name" help="E.g. 'mvh' for MyriMatch, 'xcorr' for Sequest, 'specevalue' for MS-GF+">
-            <sanitizer>
-              <valid initial="string.letters" />
-            </sanitizer>
-          </param>
-          <param name="thresholdValue" type="text" value="50-" label="MZRefinery - Threshold Score Value" help="MZRefinery uses peptide-spectrum-matches with scores from this range to build its model. '100-' means score equal to or greater than 100. '-1e-10' means less than or equal to 1e-10.">
-            <sanitizer>
-              <valid initial="string.letters,string.digits">
-                <add value="-" />
-              </valid>
-            </sanitizer>
-          </param>
-          <param name="thresholdStep" type="float" value="0" label="MZRefinery - Threshold Score Step" help="If there are not enough quality hits at the given score threshold value, the threshold can be increased by this step (until maxSteps is reached)." />
-          <param name="thresholdMaxSteps" type="integer" value="0" label="MZRefinery - At most, how many steps to widen the threshold?" />
-          <param name="precursor_refinement_ms_levels" type="select" label="MZRefinery - Apply to MS Levels">
-            <option value="1">MS1 Only (1)</option>
-            <option value="2">MS2 Only (2)</option>
-            <option value="2-">MS2 and on (2-)</option>
-            <option value="1-" selected="true">All Levels (1-)</option>
-          </param>
-        </when>
-      </conditional>
-
-      <conditional name="charge_state_calculation">
-        <param name="charge_state_calculation_method" type="select" label="(Re-)calculate charge states?">
-          <option value="false">no</option>
-          <option value="predictor">Based on how much intensity is above vs. below the precursor m/z in the MS/MS scan</option>
-          <option value="turbocharger">Based on isotopic distribution of the precursor in nearby survey scans</option>
-        </param>
-        <when value="false" />
-        <when value="predictor">
-          <param name="predictor_overrideExistingCharge" type="boolean" label="Always override existing charge?" value="false" />
-          <param name="minMultipleCharge" type="integer" label="Minimum multiple charge state" value="2" />
-          <param name="maxMultipleCharge" type="integer" label="Maximum multiple charge state" value="3" />
-          <param name="singleChargeFractionTIC" type="float" label="Fraction of intensity below the precursor to be considered singly charged" max="1" min="0" value="0.9" />
-          <param name="maxKnownCharge" type="integer" label="Maximum charge allowed for &quot;known&quot; charges" help="This is applied even when not overriding existing charges (i.e. it overrides only obviously bogus charge states)" value="0" />
-        </when>
-        <when value="turbocharger">
-          <param name="minCharge" type="integer" label="Minimum possible charge state" value="1" min="1" help="Charge states lower than this will not be considered." />
-          <param name="maxCharge" type="integer" label="Maximum possible charge state" value="8" min="2" help="Charge states greater than this will not be considered." />
-          <param name="precursorsBefore" type="integer" label="Number of preceding survey scans to check for precursor isotopes" value="2" min="1" />
-          <param name="precursorsAfter" type="integer" label="Number of succeeding survey scans to check for precursor isotopes" value="0" min="0" />
-          <param name="halfIsoWidth" type="float" label="Half-width of isolation window" min="0.0001" value="1.25" />
-          <param name="defaultMinCharge" type="integer" label="Minimum possible charge state to apply if no isotope is found" value="0" />
-          <param name="defaultMaxCharge" type="integer" label="Maximum possible charge state to apply if no isotope is found" value="0" />
-        </when>
-      </conditional>
-
-      <repeat name="thresholds" title="Filter by Threshold">
-        <param type="select" label="Specify threshold on" name="threshold_type" help="">
-          <option value="count">Peak count</option>
-          <option value="count-after-ties">Peak count (after ties)</option>
-          <option value="absolute">Peak absolute intensity</option>
-          <option value="bpi-relative">Fraction of base peak intensity</option>
-          <option value="tic-relative">Fraction of total ion current</option>
-          <option value="tic-fraction">Aggregate fraction of total ion current</option>
-        </param>
-        <param type="float" name="value" label="Threshold" value="1" help="For count methods, this is the number of peaks to keep. For the absolute method, this is the raw intensity above/below which peak will be accepted. For the &quot;Aggregated fraction&quot; method, peaks are accepted until this fraction of the TIC is accounted for." />
-        <param type="select" label="Keep" name="orientation">
-          <option value="most-intense">Most intense peaks</option>
-          <option value="least-intense">Least intense peaks</option>
-        </param>
-      </repeat>
-
-      <conditional name="filter_mz_windows">
-        <param name="do_mzwindow_filter" type="boolean" truevalue="true" falsevalue="false" label="Filter m/z Window" help="" />
-        <when value="false" />
-        <when value="true">
-          <param name="mz_window_from" type="float" label="Filter m/z From" value="0.0" optional="false" />
-          <param name="mz_window_to" type="float" label="Filter m/z To" value="0.0" optional="true" />
-        </when>
-      </conditional>
-
-      <conditional name="etd_filtering">
-        <param type="boolean" name="do_etd_filtering" label="Filter out ETD precursor peaks?" truevalue="true" falsevalue="false" />
-        <when value="false" />
-        <when value="true">
-          <param name="remove_precursor" type="select" label="ETD Remove Unreacted Precursor">
-            <option value="true" selected="true">yes</option>
-            <option value="false">no</option>
-          </param>
-          <param name="remove_charge_reduced" type="select" label="ETD Remove Charge Reduced Precursors">
-            <option value="true" selected="true">yes</option>
-            <option value="false">no</option>
-          </param>
-          <param name="remove_neutral_loss" type="select" label="ETD Remove Neutral Losses" help="Remove neutral loss species from nominal and charge reduced precursors">
-            <option value="true" selected="true">yes</option>
-            <option value="false">no</option>
-          </param>
-          <param name="blanket_removal" type="select" label="ETD Blanket Removal of Neutral Losses" help="Remove neutral losses in a charge-scaled 60 Da swath (rather than only around known loss species)">
-            <option value="true" selected="true">yes</option>
-            <option value="false">no</option>
-          </param>
-          <param name="matching_tolerance" type="float" label="ETD Matching Tolerance" value="3.1" />
-          <param name="matching_tolerance_units" type="select" label="Units for ETD Matching Tolerance">
-            <option value="MZ" selected="true">mz</option>
-            <option value="PPM">ppm</option>
-          </param>
-        </when>
-      </conditional>
-
-      <conditional name="ms2denoise">
-        <param name="denoise" type="boolean" label="De-noise MS2 with moving window filter"  />
-        <when value="true">
-          <param name="num_peaks" label="De-noise: Number of peaks in window" value="6" type="integer" />
-          <param name="window_width" type="float" label="De-noise: Window width (Daltons)" value="30" />
-          <param name="relax" label="De-noise: Multicharge fragment relaxation" checked="true" type="boolean" truevalue="true" falsevalue="false" />
-        </when>
-        <when value="false" />
-      </conditional>
-
-      <param name="ms2deisotope" type="boolean" label="Deisotope MS2 using Markey method" help="" truevalue="true" falsevalue="false" />
-
-    </section>
-
-
-    <section name="filtering" title="Scan Inclusion/Exclusion Filters">
-      
-      <param name="activation" type="select" label="Filter by Activation">
-        <option value="false" selected="true">no</option>
-        <option value="ETD">ETD</option>
-        <option value="CID">CID</option>
-        <option value="SA">SA</option>
-        <option value="HCD">HCD</option>
-        <option value="BIRD">BIRD</option>
-        <option value="ECD">ECD</option>
-        <option value="IRMPD">IRMPD</option>
-        <option value="PD">PD</option>
-        <option value="PSD">PSD</option>
-        <option value="PQD">PQD</option>
-        <option value="SID">SID</option>
-        <option value="SORI">SORI</option>
-      </param>
-
-      <repeat name="indices" title="Filter Scan Indices">
-        <param name="from" type="integer" label="Filter Scan Index From" value="0" optional="false" />
-        <param name="to" type="integer" label="Filter Scan Index To" value="0" optional="true" />
-      </repeat>
-
-      <repeat name="scan_numbers" title="Filter Scan Numbers">
-        <param name="from" type="integer" label="Filter Scan Number From" value="0" optional="false" />
-        <param name="to" type="integer" label="Filter Scan Number To" value="0" optional="true" />
-      </repeat>
-
-      <param type="boolean" name="strip_it" label="Strip Ion Trap MS1 Scans" />
-
-      <conditional name="filter_ms_levels">
-        <param name="do_ms_level_filter" type="boolean" label="Filter MS Levels" />
-        <when value="false" />
-        <when value="true">
-          <param name="ms_level_from" type="integer" label="Filter MS Level From" value="0" optional="false" />
-          <param name="ms_level_to" type="integer" label="Filter MS Level To" value="0" optional="true" />
-        </when>
-      </conditional>
-
-      <param name="polarity" type="select" label="Filter by Polarity">
-        <option value="false" selected="true">no</option>
-        <option value="positive">positive</option>
-        <option value="negative">negative</option>
-      </param>
-
-      <param name="analyzer" type="select" label="Filter by Analyzer">
-        <option value="false" selected="true">no</option>
-        <option value="quad">Quadrupole</option>
-        <option value="orbi">Orbitrap</option>
-        <option value="FT">Fourier-transform</option>
-        <option value="IT">Ion trap</option>
-        <option value="TOF">Time of flight</option>
-      </param>
-    </section>
-
-    <section name="general_options" title="General Options">
-      <param argument="--combineIonMobilitySpectra" type="boolean" label="Combine ion mobility spectra" help="When false, each mobility scan is written as a separate spectrum. When true, each retention time point will have a single merged scan. For Bruker TIMS spectra, the ion mobilities will be preserved in a separate binaryDataArray, and for TIMS PASEF MS2s, each precursor will be merged separately." />
-
-      <conditional name="scan_summing">
-        <param name="do_scan_summing" type="boolean" truevalue="true" falsevalue="false" label="Sum adjacent scans" help="Sums MS2 sub-scans whose precursors are similar in the m/z, scan time, and/or ion mobility dimensions. It is useful for some Waters DDA data and Bruker PASEF data, where sub-scans should be summed together to increase the SNR" />
-        <when value="false" />
-        <when value="true">
-          <param name="precursorTol" type="float" label="Precursor m/z tolerance" value="0.05" min="0" optional="true" help="Spectra with precursor m/z values with a difference less than this tolerance are summed together." />
-          <param name="scanTimeTol" type="float" label="Scan time tolerance" value="10.0" min="0" optional="true" help="Spectra with scan times with a difference less than this tolerance (in seconds) are summed together." />
-          <param name="ionMobilityTol" type="float" label="Ion mobility tolerance" value="0.01" min="0" optional="true" help="Spectra with ion mobility values with a difference less than this tolerance are summed together. Only relevant for ion mobility spectra." />
-        </when>
-      </conditional>
-
-      <param argument="--simAsSpectra" type="boolean" label="SIM as Spectra" help="Write selected ion monitoring as spectra, not chromatograms" />
-      <param argument="--srmAsSpectra" type="boolean" label="SRM as Spectra" help="Write selected reaction monitoring as spectra, not chromatograms" />
-      <param argument="--acceptZeroLengthSpectra" type="boolean" label="Accept zero-length spectra" help="Some vendor readers have an efficient way of filtering out empty spectra, but it takes more time to open the file" />
-      <param argument="--ignoreUnknownInstrumentError" type="boolean" label="Ignore unknown instrument error" help="If true, if an instrument cannot be determined from a vendor file, it will not be an error" />
-
-      <conditional name="multi_run_output">
-        <param name="do_multi_run_output" type="boolean" truevalue="true" falsevalue="false" label="Output multiple runs per file" help="Some input types can store multiple runs (samples) in a single file (e.g. WIFF). Each run must be written to a separate output file, so check this option if you want to output all runs for a file (each file will create a dataset collection)" />
-        <when value="false">
-          <param argument="--runIndexSet" type="integer" label="Select a single run for multi-run sources" value="0" min="0" help="For multi-run sources (e.g. WIFF), select only the specified run index (first run is index 0)" />
-        </when>
-        <when value="true">
-          <repeat name="run_index_set" title="Select runs for multi-run sources" help="For multi-run sources (e.g. WIFF), select only the specified run indices">
-            <param name="from" type="integer" label="Run Index From" value="0" min="0" optional="false" />
-            <param name="to" type="integer" label="Run Index To" value="0" min="0" optional="true" />
-          </repeat>
-        </when>
-      </conditional>
-    </section>
-
-    <section name="settings" title="Output Encoding Settings">
-      <param type="select" name="mz_encoding" label="m/z Encoding Precision">
-        <option value="64" selected="true">64</option>
-        <option value="32">32</option>
-      </param>
-      <param type="select" name="intensity_encoding" label="Intensity Encoding Precision">
-        <option value="64">64</option>
-        <option value="32" selected="true">32</option>
-      </param>
-      <param type="select" name="binary_compression" label="Binary data compression">
-        <option value="false">None</option>
-        <option value="zlib" selected="true">zlib</option>
-        <option value="numpressLinearPic">numpressLinear/numpressPic</option>
-        <option value="numpressLinearSlof">numpressLinear/numpressSlof</option>
-        <option value="numpressLinear">numpressLinear only</option>
-        <option value="numpressPic">numpressPic only</option>
-        <option value="numpressSlof">numpressSlof only</option>
-      </param>
-      <param type="boolean" name="gzip_compression" label="Compress output file with gzip" truevalue="true" falsevalue="false" />
-    </section>
-  </xml>
-  
-  <xml name="msconvertOutput">
-    <outputs>
-      <data format="mzml" name="output" label="${($input.name[:-4] if $input.name.endswith('.tar') else $input.name).rsplit('.',1)[0]}.${output_type}" >
-        <filter>general_options['multi_run_output']['do_multi_run_output'] == False</filter>
-        <change_format>
-          <when input="output_type" value="mz5" format="mz5" />
-          <when input="output_type" value="mzxml" format="mzxml" />
-          <when input="output_type" value="ms2" format="ms2" />
-          <when input="output_type" value="mgf" format="mgf" />
-        </change_format>
-      </data>
-      <data format="tsv" name="output_refinement" label="${($input.name[:-4] if $input.name.endswith('.tar') else $input.name).rsplit('.',1)[0]}.mzRefinement.tsv">
-        <filter>data_processing['precursor_refinement']['use_mzrefinement'] == True</filter>
-      </data>
-      <collection name="multi_run_output_list" type="list" label="${($input.name[:-4] if $input.name.endswith('.tar') else $input.name).rsplit('.',1)[0]}.${output_type}">
-        <filter>general_options['multi_run_output']['do_multi_run_output'] == True</filter>
-        <discover_datasets pattern="__name_and_ext__" directory="outputs" />
-      </collection>
-    </outputs>
-  </xml>
-
-
-  <xml name="msconvert_tests">
-    <test>
-      <param name="input" value="small.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" />
-    </test>
-    <test>
-      <param name="input" value="small.RAW" ftype="thermo.raw" />
-      <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="small-peakpicking-vendor-allMS.mzML" lines_diff="4" />
-    </test>
-    <test>
-      <param name="input" value="ThyroglobMRM000003.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" />
-    </test>
-    <test>
-      <param name="input" value="MassLynxTest.raw.tar" />
-      <param name="license_agreement" value="true" />
-<<<<<<< HEAD
-      <param name="output_type" value="mzml" />
-      <output name="output" file="MassLynxTest.mzML" />
-=======
-      <param name="output_type" value="mzML" />
-      <output name="output" file="MassLynxTest.mzML" lines_diff="4" />
->>>>>>> 4d10e7e3d0c5541f26c6de354471c71aa0e61213
-    </test>
-    <test>
-      <param name="input" value="AgilentMassHunterTest.d.tar" />
-      <param name="license_agreement" value="true" />
-<<<<<<< HEAD
-      <param name="output_type" value="mzxml" />
-      <output name="output" file="AgilentMassHunterTest.mzXML" />
-=======
-      <param name="output_type" value="mzXML" />
-      <output name="output" file="AgilentMassHunterTest.mzXML" lines_diff="4" />
->>>>>>> 4d10e7e3d0c5541f26c6de354471c71aa0e61213
-    </test>
-    <test>
-      <param name="input" value="BrukerBafTest.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" />
-    </test>
-    <test>
-      <param name="input" value="SciexTest.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" />
-    </test>
-    <test>
-      <param name="input" value="SciexTest.wiff.tar" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzxml" />
-      <param name="do_multi_run_output" value="false" />
-      <param name="runIndexSet" value="0" />
-      <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" />
-    </test>
-    <test>
-      <param name="input" value="SciexTest.wiff.tar" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzxml" />
-      <param name="do_multi_run_output" value="false" />
-      <param name="runIndexSet" value="1" />
-      <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" />
-    </test>
-    <test>
-      <param name="input" value="SciexTest.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" />
-      </output_collection>
-    </test>
-    <test>
-      <param name="input" value="SciexTest.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" />
-      </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="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="6" /> 
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <!-- TODO: how to test gzipped output?
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
-      <param name="output_type" value="mzxml" />
-      <param name="mz_encoding" value="32" />
-      <param name="intensity_encoding" value="32" />
-      <param name="binary_compression" value="false" />
-      <param name="gzip_compression" value="true" />
-      <output name="output" file="small-off-32.mzXML.gz" compare="sim_size" delta="100" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
-      <param name="output_type" value="mzml" />
-      <param name="mz_encoding" value="32" />
-      <param name="intensity_encoding" value="32" />
-      <param name="binary_compression" value="false" />
-      <param name="gzip_compression" value="true" />
-      <output name="output" file="small-off-32.mzML.gz" compare="sim_size" delta="100" />
-    </test>-->
-
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-
-    <test>
-      <param name="input" value="Rpal_01.mz5" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzml" />
-      <param name="binary_compression" value="numpressLinearPic" />
-      <param name="use_mzrefinement" value="true" />
-      <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" />
-    </test>
-    
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzml" />
-      <param name="binary_compression" value="numpressLinearPic" />
-      <param name="charge_state_calculation_method" value="predictor" />
-      <param name="predictor_overrideExistingCharge" value="true" />
-      <param name="minMultipleCharge" value="2" />
-      <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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzml" />
-      <param name="binary_compression" value="numpressLinearPic" />
-      <param name="charge_state_calculation_method" value="turbocharger" />
-      <param name="minCharge" value="1" />
-      <param name="maxCharge" value="5" />
-      <param name="precursorsBefore" value="1" />
-      <param name="precursorsAfter" value="1" />
-      <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" />
-    </test>
-    <test>
-      <param name="input" value="D100930_yeast_SCX10S_rak_ft8E_pc_01.mz5" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzml" />
-      <param name="do_etd_filtering" value="true" />
-      <param name="remove_precursor" value="true" />
-      <param name="remove_charge_reduced" value="true" />
-      <param name="remove_neutral_loss" value="false" />
-      <param name="blanket_removal" value="false" />
-      <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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzml" />
-      <param name="thresholds_0|threshold_type" value="count" />
-      <param name="thresholds_0|value" value="100" />
-      <param name="thresholds_0|orientation" value="most-intense" />
-      <param name="thresholds_1|threshold_type" value="absolute" />
-      <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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzml" />
-      <param name="denoise" value="true" />
-      <param name="num_peaks" value="10" />
-      <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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzml" />
-      <param name="indices_0|from" value="2" />
-      <param name="indices_0|to" value="4" />
-      <param name="indices_1|from" value="10" />
-      <param name="indices_1|to" value="10" />
-      <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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.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" />
-    </test>
-    <test>
-      <param name="input" value="small-peakpicking-cwt-allMS.mzML" />
-      <param name="license_agreement" value="true" />
-      <param name="output_type" value="mzml" />
-      <param name="scan_numbers_0|from" value="3" />
-      <param name="scan_numbers_0|to" value="5" />
-      <param name="scan_numbers_1|from" value="11" />
-      <param name="scan_numbers_1|to" value="11" />
-      <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 -->
-    </test>
-    <!--<test>
-      <param name="input" value="small.mzML" />
-      <param name="output_type" value="mzml" />
-      <param name="binary_compression" value="numpressLinearPic" />
-      <output name="output" file="small-deisotope-poisson.mzML" />
-    </test>-->
-  </xml>
-  <xml name="msconvert_help">
-**What it does**
-
-Converts mass spectrometry (MS) files: proprietary MS vendor formats can be converted to open MS formats (mzML, mzXML, MGF, MS1/MS2) and open formats can be converted to other open formats. Additional options such as filtering and/or precursor recalculation are available.
-
-You can view the original documentation here_.
-
-.. _here: http://proteowizard.sourceforge.net/tools/msconvert.html
-  </xml>
-
-  <xml name="citations">
-    <citations>
-        <citation type="doi">10.1093/bioinformatics/btn323</citation>
-        <citation type="bibtex">@misc{toolsGalaxyP, author = {Chilton, J, Chambers MC, et al.}, title = {Galaxy Proteomics Tools}, publisher = {GitHub}, journal = {GitHub repository},
-                                      year = {2015}, url = {https://github.com/galaxyproteomics/tools-galaxyp}}</citation> <!-- TODO: fix substitution of commit ", commit = {$sha1$}" -->
-    </citations>
-  </xml>
-
-</macros>