Mercurial > repos > lecorguille > xcms_fillpeaks
diff test-data/MM14.mzML @ 26:bb9ee352fce0 draft
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 2cb157bd9a8701a3d6874e084032cbd050b8953e
| author | workflow4metabolomics |
|---|---|
| date | Mon, 11 Sep 2023 09:15:33 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MM14.mzML Mon Sep 11 09:15:33 2023 +0000 @@ -0,0 +1,3667 @@ +<?xml version="1.0" encoding="ISO-8859-1"?> +<mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0.xsd" accession="" version="1.1"> + <cvList count="2"> + <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/> + <cv id="UO" fullName="Unit Ontology" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/> + </cvList> + <fileDescription> + <fileContent> + <cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" /> + </fileContent> + <sourceFileList count="1"> + <sourceFile id="sf_ru_0" name="analysis.baf" location="MM14_20uM_2-A%2c4_01_1745.d/"> + <cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="" /> + <cvParam cvRef="MS" accession="MS:1000564" name="PSI mzData file" /> + <cvParam cvRef="MS" accession="MS:1000824" name="no nativeID format" /> + </sourceFile> + </sourceFileList> + <contact> + <cvParam cvRef="MS" accession="MS:1000586" name="contact name" value="Customer, Bruker" /> + <cvParam cvRef="MS" accession="MS:1000590" name="contact organization" value="" /> + </contact> + </fileDescription> + <sampleList count="1"> + <sample id="sa_0" name="MM14_20uM"> + <cvParam cvRef="MS" accession="MS:1000004" name="sample mass" value="0" unitAccession="UO:0000021" unitName="gram" unitCvRef="UO" /> + <cvParam cvRef="MS" accession="MS:1000005" name="sample volume" value="0" unitAccession="UO:0000098" unitName="milliliter" unitCvRef="UO" /> + <cvParam cvRef="MS" accession="MS:1000006" name="sample concentration" value="0" unitAccession="UO:0000175" unitName="gram per liter" unitCvRef="UO" /> + </sample> + </sampleList> + <softwareList count="3"> + <software id="so_in_0" version="" > + <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" /> + </software> + <software id="so_dp_0" version="1.3.3" > + <cvParam cvRef="MS" accession="MS:1000717" name="CompassXport" /> + </software> + <software id="so_dp_1" version="1.4" > + <cvParam cvRef="MS" accession="MS:1000756" name="FileConverter" /> + </software> + </softwareList> + <instrumentConfigurationList count="1"> + <instrumentConfiguration id="ic_0"> + <cvParam cvRef="MS" accession="MS:1000031" name="instrument model" /> + <componentList count="3"> + <source order="0"> + <cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" /> + </source> + <analyzer order="0"> + <cvParam cvRef="MS" accession="MS:1000014" name="accuracy" value="0" unitAccession="UO:0000169" unitName="parts per million" unitCvRef="UO" /> + <cvParam cvRef="MS" accession="MS:1000022" name="TOF Total Path Length" value="0" unitAccession="UO:0000008" 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<cvParam cvRef="MS" accession="MS:1000033" name="deisotoping" /> + <cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2008-04-17+05:41" /> + </processingMethod> + <processingMethod order="0" softwareRef="so_dp_1"> + <cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" /> + <cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2010-01-05+22:44" /> + <userParam name="parameter: in" type="xsd:string" value="MM14.mzdata"/> + <userParam name="parameter: out" type="xsd:string" value="MM14.mzML"/> + </processingMethod> + </dataProcessing> + </dataProcessingList> + <run id="ru_0" defaultInstrumentConfigurationRef="ic_0" sampleRef="sa_0" defaultSourceFileRef="sf_ru_0"> + <spectrumList count="112" defaultDataProcessingRef="dp_ru_0"> + <spectrum id="spectrum=1" index="0" defaultArrayLength="1378"> + <cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" /> + <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" /> + <cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" /> + <cvParam cvRef="MS" accession="MS:1000130" name="positive scan" /> + <scanList count="1"> + <cvParam cvRef="MS" accession="MS:1000795" name="no combination" /> + <scan externalSpectrumID="1"> + <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="270.334" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" /> + <scanWindowList count="1"> + <scanWindow> + <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110.143" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" /> + <cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.73" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" /> + </scanWindow> + </scanWindowList> + </scan> + </scanList> + <binaryDataArrayList count="2"> + <binaryDataArray encodedLength="14700"> + <cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" 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