From ab42080f582c3c9b120261008f45e1f63e67ec11 Mon Sep 17 00:00:00 2001
From: Matthias Bernt <m.bernt@ufz.de>
Date: Tue, 18 Jul 2023 11:23:32 +0200
Subject: [PATCH] fix tests

---
 tools/msconvert/msconvert_macros.xml          |    7 +-
 .../test-data/small-peakpicking-cwt-MS1.mzML  | 2774 +++++++++++++++++
 2 files changed, 2779 insertions(+), 2 deletions(-)
 create mode 100644 tools/msconvert/test-data/small-peakpicking-cwt-MS1.mzML

diff --git a/tools/msconvert/msconvert_macros.xml b/tools/msconvert/msconvert_macros.xml
index 96289ec65..6852f014d 100644
--- a/tools/msconvert/msconvert_macros.xml
+++ b/tools/msconvert/msconvert_macros.xml
@@ -571,6 +571,7 @@
 
 
   <xml name="msconvert_tests">
+    <!-- 1 -->
     <test expect_num_outputs="1">
       <param name="input" value="small.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
@@ -603,6 +604,7 @@
       <param name="output_type" value="mzML" />
       <output name="output" file="MassLynxTest.mzML" ftype="mzml" lines_diff="4" />
     </test>
+    <!-- 5 -->
     <test expect_num_outputs="1">
       <param name="input" value="AgilentMassHunterTest.d.tar" ftype="agilentmasshunter.d.tar" />
       <param name="license_agreement" value="true" />
@@ -648,6 +650,7 @@
       <param name="srmAsSpectra" value="true" />
       <output name="output" file="SciexTest-HPINalone-NE-srmAsSpectra.mzXML" ftype="mzxml" lines_diff="4" />
     </test>
+    <!-- 10 -->
     <test expect_num_outputs="1">
       <param name="input" value="SciexTest.wiff.tar" ftype="wiff.tar" />
       <param name="license_agreement" value="true" />
@@ -671,7 +674,7 @@
       </output_collection>
     </test>
 
-    <!-- this data file only has profile MS1, so the result is the same -->
+    <!-- this data file only has profile MS1, so the result is the same (but the file is still quite different because the offsets of the index change) -->
     <test expect_num_outputs="1">
       <param name="input" value="small.mzML" ftype="mzml" />
       <param name="license_agreement" value="true" />
@@ -679,7 +682,7 @@
       <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" ftype="mzml" lines_diff="8" />
+      <output name="output" file="small-peakpicking-cwt-MS1.mzML" ftype="mzml" lines_diff="8" />
     </test>
     <test expect_num_outputs="1">
       <param name="input" value="small-peakpicking-cwt-allMS.mzML" ftype="mzml" />
diff --git a/tools/msconvert/test-data/small-peakpicking-cwt-MS1.mzML b/tools/msconvert/test-data/small-peakpicking-cwt-MS1.mzML
new file mode 100644
index 000000000..43a7152d4
--- /dev/null
+++ b/tools/msconvert/test-data/small-peakpicking-cwt-MS1.mzML
@@ -0,0 +1,2774 @@
+<?xml version="1.0" encoding="utf-8"?>
+<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="small" version="1.1.0">
+    <cvList count="2">
+      <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="4.1.117" 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>
+      <fileContent>
+        <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
+        <cvParam cvRef="MS" accession="MS:1000580" name="MSn spectrum" value=""/>
+      </fileContent>
+      <sourceFileList count="2">
+        <sourceFile id="RAW1" name="small.RAW" location="file:///">
+          <cvParam cvRef="MS" accession="MS:1000768" name="Thermo nativeID format" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000563" name="Thermo RAW format" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="b43e9286b40e8b5dbc0dfa2e428495769ca96a96"/>
+        </sourceFile>
+        <sourceFile id="small.mzML" name="small.mzML" location="file:///">
+          <cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="4efa13a2795731b5f2a1ff1c463daf0d24b9a9d9"/>
+        </sourceFile>
+      </sourceFileList>
+    </fileDescription>
+    <referenceableParamGroupList count="1">
+      <referenceableParamGroup id="CommonInstrumentParams">
+        <cvParam cvRef="MS" accession="MS:1000448" name="LTQ FT" value=""/>
+        <cvParam cvRef="MS" accession="MS:1000529" name="instrument serial number" value="SN06061F"/>
+      </referenceableParamGroup>
+    </referenceableParamGroupList>
+    <softwareList count="3">
+      <software id="Xcalibur" version="1.1 Beta 7">
+        <cvParam cvRef="MS" accession="MS:1000532" name="Xcalibur" value=""/>
+      </software>
+      <software id="pwiz" version="3.0.8981">
+        <cvParam cvRef="MS" accession="MS:1000615" name="ProteoWizard software" value=""/>
+      </software>
+      <software id="pwiz_3.0.23187" version="3.0.23187">
+        <cvParam cvRef="MS" accession="MS:1000615" name="ProteoWizard software" value=""/>
+      </software>
+    </softwareList>
+    <instrumentConfigurationList count="2">
+      <instrumentConfiguration id="IC1">
+        <referenceableParamGroupRef ref="CommonInstrumentParams"/>
+        <componentList count="3">
+          <source order="1">
+            <cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" value=""/>
+            <cvParam cvRef="MS" accession="MS:1000057" name="electrospray inlet" value=""/>
+          </source>
+          <analyzer order="2">
+            <cvParam cvRef="MS" accession="MS:1000079" name="fourier transform ion cyclotron resonance mass spectrometer" value=""/>
+          </analyzer>
+          <detector order="3">
+            <cvParam cvRef="MS" accession="MS:1000624" name="inductive detector" value=""/>
+          </detector>
+        </componentList>
+        <softwareRef ref="Xcalibur"/>
+      </instrumentConfiguration>
+      <instrumentConfiguration id="IC2">
+        <referenceableParamGroupRef ref="CommonInstrumentParams"/>
+        <componentList count="3">
+          <source order="1">
+            <cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" value=""/>
+            <cvParam cvRef="MS" accession="MS:1000057" name="electrospray inlet" value=""/>
+          </source>
+          <analyzer order="2">
+            <cvParam cvRef="MS" accession="MS:1000083" name="radial ejection linear ion trap" value=""/>
+          </analyzer>
+          <detector order="3">
+            <cvParam cvRef="MS" accession="MS:1000253" name="electron multiplier" value=""/>
+          </detector>
+        </componentList>
+        <softwareRef ref="Xcalibur"/>
+      </instrumentConfiguration>
+    </instrumentConfigurationList>
+    <dataProcessingList count="2">
+      <dataProcessing id="pwiz_Reader_Thermo_conversion">
+        <processingMethod order="0" softwareRef="pwiz">
+          <cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value=""/>
+          <cvParam cvRef="MS" accession="MS:1001885" name="command-line parameters" value="small.mzML --outdir outputs --mzML --runIndexSet 0 --stripLocationFromSourceFiles --filter &quot;peakPicking cwt msLevel=1&quot; --mz64 --inten32 --zlib --outfile small"/>
+        </processingMethod>
+      </dataProcessing>
+      <dataProcessing id="pwiz_Reader_conversion">
+        <processingMethod order="0" softwareRef="pwiz_3.0.23187">
+          <cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value=""/>
+        </processingMethod>
+        <processingMethod order="1" softwareRef="pwiz_3.0.23187">
+          <cvParam cvRef="MS" accession="MS:1000035" name="peak picking" value=""/>
+          <userParam name="CantWaiT (continuous wavelet transform) peak picker"/>
+          <userParam name="ms levels" value="[1,1]"/>
+        </processingMethod>
+      </dataProcessing>
+    </dataProcessingList>
+    <run id="small" defaultInstrumentConfigurationRef="IC1" startTimeStamp="2005-07-20T14:44:22Z" defaultSourceFileRef="RAW1">
+      <spectrumList count="48" defaultDataProcessingRef="pwiz_Reader_conversion">
+        <spectrum index="0" id="controllerType=0 controllerNumber=1 scan=1" defaultArrayLength="723" dataProcessingRef="pwiz_Reader_conversion">
+          <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1"/>
+          <cvParam cvRef="MS" accession="MS:1000130" name="positive scan" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="810.415283203125" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+          <cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.471973875e06" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of detector counts"/>
+          <cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.5245068e07"/>
+          <cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="200.00018816645" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+          <cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="2000.009946620377" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+          <scanList count="1">
+            <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
+            <scan>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="0.004935" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
+              <cvParam cvRef="MS" accession="MS:1000512" name="filter string" value="FTMS + p ESI Full ms [200.00-2000.00]"/>
+              <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="1"/>
+              <cvParam cvRef="MS" accession="MS:1000927" name="ion injection time" value="68.227485656738" unitCvRef="UO" unitAccession="UO:0000028" unitName="millisecond"/>
+              <scanWindowList count="1">
+                <scanWindow>
+                  <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="200.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+                  <cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="2000.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+                </scanWindow>
+              </scanWindowList>
+            </scan>
+          </scanList>
+          <binaryDataArrayList count="2">
+            <binaryDataArray encodedLength="7248">
+              <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:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+              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+          <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="2"/>
+          <cvParam cvRef="MS" accession="MS:1000130" name="positive scan" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value=""/>
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+          <cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.14331703125e05"/>
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+            <scan instrumentConfigurationRef="IC2">
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+              <userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" value="0" type="xsd:float"/>
+              <scanWindowList count="1">
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+          <precursorList count="1">
+            <precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2">
+              <isolationWindow>
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+                <cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="1.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
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+              </isolationWindow>
+              <selectedIonList count="1">
+                <selectedIon>
+                  <cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="725.36" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
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+                </selectedIon>
+              </selectedIonList>
+              <activation>
+                <cvParam cvRef="MS" accession="MS:1000133" name="collision-induced dissociation" value=""/>
+                <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="35.0" unitCvRef="UO" unitAccession="UO:0000266" unitName="electronvolt"/>
+              </activation>
+            </precursor>
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+          <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1"/>
+          <cvParam cvRef="MS" accession="MS:1000130" name="positive scan" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value=""/>
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+          <cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.7613074e07"/>
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+          <cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="2000.009946620377" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+          <scanList count="1">
+            <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
+            <scan>
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+              <cvParam cvRef="MS" accession="MS:1000512" name="filter string" value="FTMS + p ESI Full ms [200.00-2000.00]"/>
+              <cvParam cvRef="MS" accession="MS:1000616" name="preset scan configuration" value="1"/>
+              <cvParam cvRef="MS" accession="MS:1000927" name="ion injection time" value="78.409637451172" unitCvRef="UO" unitAccession="UO:0000028" unitName="millisecond"/>
+              <scanWindowList count="1">
+                <scanWindow>
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+                </scanWindow>
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+            </scan>
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+              <cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
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+          <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1"/>
+          <cvParam cvRef="MS" accession="MS:1000130" name="positive scan" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="810.636352539063" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+          <cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.744729375e05" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of detector counts"/>
+          <cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3332331e07"/>
+          <cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="200.090909093618" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+          <cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="2000.00005364418" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+          <scanList count="1">
+            <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
+            <scan instrumentConfigurationRef="IC2">
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+              <cvParam cvRef="MS" accession="MS:1000512" name="filter string" value="ITMS + p ESI Full ms [200.00-2000.00]"/>
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+              <cvParam cvRef="MS" accession="MS:1000927" name="ion injection time" value="2.420493364334" unitCvRef="UO" unitAccession="UO:0000028" unitName="millisecond"/>
+              <scanWindowList count="1">
+                <scanWindow>
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+              <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value=""/>
+              <cvParam cvRef="MS" accession="MS:1000574" name="zlib compression" value=""/>
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