mspire 0.8.0 → 0.8.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- data/README.md +60 -0
- data/Rakefile +16 -4
- data/VERSION +1 -1
- data/lib/mspire/imzml/writer/commandline.rb +1 -1
- data/lib/mspire/imzml/writer.rb +20 -1
- data/lib/mspire/mzml/cv.rb +3 -4
- data/obo/ims.obo +2 -4
- data/obo/ms.obo +708 -56
- data/obo/unit.obo +1 -1
- data/spec/mspire/imzml/writer_spec.rb +30 -0
- data/spec/testfiles/mspire/mzml/1_BB7_SIM_478.5.CHECK.ibd +0 -0
- data/spec/testfiles/mspire/mzml/1_BB7_SIM_478.5.CHECK.imzML +3975 -0
- data/spec/testfiles/mspire/mzml/mspire_simulated.MSn.check.mzML +2 -2
- metadata +6 -4
- data/README.rdoc +0 -24
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<?xml version="1.0" encoding="UTF-8"?>
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<mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:xsd="http://www.w3.org/2001/XMLSchema" version="1.1.0" id="09adcf50b815012fc73a0024e8b4cdae">
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<cvList count="3">
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<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" version="3.29.0"/>
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<cv id="UO" fullName="Unit Ontology" URI="http://obo.cvs.sourceforge.net/*checkout*/obo/obo/ontology/phenotype/unit.obo" version="12:10:2011"/>
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<cv id="IMS" fullName="Imaging MS Ontology" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" version="0.9.1"/>
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</cvList>
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<fileDescription>
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<fileContent>
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<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum"/>
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<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum"/>
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<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{09acc630-b815-012f-c739-0024e8b4cdae}"/>
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<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="795f32fa9af3364e68226f30693c9656d8856110"/>
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<cvParam cvRef="IMS" accession="IMS:1000031" name="processed"/>
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</fileContent>
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<sourceFileList count="2">
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<sourceFile id="source_file_0" name="1_BB7_SIM_478.5.mzML" location="file:///home/jtprince/dev/mspire/spec/testfiles/mspire/mzml">
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<cvParam cvRef="MS" accession="MS:1000584" name="mzML file"/>
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<cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="4ced050e58f45352bb8071effb7862f60051a9f7"/>
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</sourceFile>
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<sourceFile id="source_file_1" name="1_BB7_SIM_478.5.mzML" location="file:///home/jtprince/dev/mspire/spec/testfiles/mspire/mzml">
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<cvParam cvRef="MS" accession="MS:1000584" name="mzML file"/>
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<cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="4ced050e58f45352bb8071effb7862f60051a9f7"/>
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</sourceFile>
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</sourceFileList>
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</fileDescription>
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<referenceableParamGroupList count="4">
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<referenceableParamGroup id="mz_array">
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
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<cvParam cvRef="MS" accession="MS:1000576" name="no compression"/>
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<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true"/>
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<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float"/>
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</referenceableParamGroup>
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<referenceableParamGroup id="intensity_array">
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<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts"/>
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<cvParam cvRef="MS" accession="MS:1000576" name="no compression"/>
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<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true"/>
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<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float"/>
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</referenceableParamGroup>
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<referenceableParamGroup id="scan1">
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<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan"/>
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</referenceableParamGroup>
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<referenceableParamGroup id="spectrum1">
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<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum"/>
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<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1"/>
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<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum"/>
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<cvParam cvRef="MS" accession="MS:1000130" name="positive scan"/>
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</referenceableParamGroup>
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</referenceableParamGroupList>
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<softwareList count="1">
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<software id="mspire" version="0.8.0">
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<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool"/>
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</software>
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</softwareList>
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<scanSettingsList count="1">
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<scanSettings id="scansettings1">
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<cvParam cvRef="IMS" accession="IMS:1000031" name="processed"/>
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<cvParam cvRef="IMS" accession="IMS:1000413" name="flyback"/>
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<cvParam cvRef="IMS" accession="IMS:1000480" name="horizontal line scan"/>
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<cvParam cvRef="IMS" accession="IMS:1000402" name="left right"/>
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<cvParam cvRef="IMS" accession="IMS:1000493" name="linescan top down"/>
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<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixels x" value="72"/>
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<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixels y" value="2"/>
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<cvParam cvRef="IMS" accession="IMS:1000044" name="max dimension x" value="72" unitCvRef="UO" unitAccession="UO:0000017" unitName="micrometer"/>
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<cvParam cvRef="IMS" accession="IMS:1000045" name="max dimension y" value="2" unitCvRef="UO" unitAccession="UO:0000017" unitName="micrometer"/>
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<cvParam cvRef="IMS" accession="IMS:1000046" name="pixel size" value="1.0" unitCvRef="UO" unitAccession="UO:0000017" unitName="micrometer"/>
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<cvParam cvRef="IMS" accession="IMS:1000047" name="image shape" value="1" unitCvRef="UO" unitAccession="UO:0000017" unitName="micrometer"/>
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</scanSettings>
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</scanSettingsList>
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<instrumentConfigurationList count="1">
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<instrumentConfiguration id="borrow_from_mzml">
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<componentList count="0">
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</componentList>
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</instrumentConfiguration>
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</instrumentConfigurationList>
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<dataProcessingList count="1">
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<dataProcessing id="mzml_to_imzml">
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<processingMethod order="0" softwareRef="mspire">
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<cvParam cvRef="MS" accession="MS:1000530" name="file format conversion"/>
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</processingMethod>
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</dataProcessing>
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</dataProcessingList>
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<run id="run1" defaultInstrumentConfigurationRef="borrow_from_mzml">
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<spectrumList count="144" defaultDataProcessingRef="mzml_to_imzml">
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<spectrum id="spectrum0" index="0" defaultArrayLength="0" sourceFileRef="source_file_0">
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<referenceableParamGroupRef ref="spectrum1"/>
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<scanList count="1">
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<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
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<scan>
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<referenceableParamGroupRef ref="scan1"/>
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<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1"/>
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</scan>
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</scanList>
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<binaryDataArrayList count="2">
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="mz_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
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</binaryDataArray>
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="intensity_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="24"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
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</binaryDataArray>
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</binaryDataArrayList>
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</spectrum>
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<spectrum id="spectrum1" index="1" defaultArrayLength="0" sourceFileRef="source_file_0">
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<referenceableParamGroupRef ref="spectrum1"/>
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<scanList count="1">
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<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
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<scan>
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<referenceableParamGroupRef ref="scan1"/>
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<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2"/>
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<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1"/>
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</scan>
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</scanList>
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<binaryDataArrayList count="2">
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="mz_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="28"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
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</binaryDataArray>
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="intensity_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="36"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
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</binaryDataArray>
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</binaryDataArrayList>
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</spectrum>
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<spectrum id="spectrum2" index="2" defaultArrayLength="0" sourceFileRef="source_file_0">
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<referenceableParamGroupRef ref="spectrum1"/>
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<scanList count="1">
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<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
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<scan>
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<referenceableParamGroupRef ref="scan1"/>
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<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3"/>
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<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1"/>
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</scan>
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</scanList>
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<binaryDataArrayList count="2">
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="mz_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="40"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
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</binaryDataArray>
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="intensity_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="48"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
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</binaryDataArray>
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</binaryDataArrayList>
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</spectrum>
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<spectrum id="spectrum3" index="3" defaultArrayLength="0" sourceFileRef="source_file_0">
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<referenceableParamGroupRef ref="spectrum1"/>
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<scanList count="1">
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<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
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<scan>
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<referenceableParamGroupRef ref="scan1"/>
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<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4"/>
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<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1"/>
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</scan>
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</scanList>
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<binaryDataArrayList count="2">
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="mz_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="52"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
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</binaryDataArray>
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="intensity_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="60"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
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</binaryDataArray>
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</binaryDataArrayList>
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</spectrum>
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<spectrum id="spectrum4" index="4" defaultArrayLength="0" sourceFileRef="source_file_0">
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<referenceableParamGroupRef ref="spectrum1"/>
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<scanList count="1">
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<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
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<scan>
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<referenceableParamGroupRef ref="scan1"/>
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<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="5"/>
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<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1"/>
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</scan>
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</scanList>
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<binaryDataArrayList count="2">
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="mz_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="64"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
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</binaryDataArray>
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<binaryDataArray encodedLength="0">
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<referenceableParamGroupRef ref="intensity_array"/>
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<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
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<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
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<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="72"/>
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<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
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</binaryDataArray>
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</binaryDataArrayList>
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</spectrum>
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<spectrum id="spectrum5" index="5" defaultArrayLength="0" sourceFileRef="source_file_0">
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<referenceableParamGroupRef ref="spectrum1"/>
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<scanList count="1">
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<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
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<scan>
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<referenceableParamGroupRef ref="scan1"/>
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978
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979
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980
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981
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982
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983
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984
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985
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986
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987
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988
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989
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993
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994
|
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995
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996
|
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998
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999
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1000
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1001
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1002
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1003
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1004
|
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1005
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1006
|
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1007
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1008
|
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1009
|
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1010
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1011
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1012
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1013
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1014
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1015
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1016
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1020
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1022
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1027
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1028
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1029
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1030
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1031
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1032
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1033
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1035
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1036
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1037
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1038
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1039
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1040
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1041
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1042
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1045
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1046
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1047
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1048
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1049
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1052
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1054
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1055
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1056
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1058
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1068
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1095
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1101
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1103
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1120
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1122
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1123
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1128
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1130
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1144
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1145
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1146
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1148
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1149
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1150
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1201
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1203
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1204
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1209
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1210
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1211
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<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1"/>
|
|
1956
|
+
</scan>
|
|
1957
|
+
</scanList>
|
|
1958
|
+
<binaryDataArrayList count="2">
|
|
1959
|
+
<binaryDataArray encodedLength="0">
|
|
1960
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
1961
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
1962
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
1963
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="844"/>
|
|
1964
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
1965
|
+
</binaryDataArray>
|
|
1966
|
+
<binaryDataArray encodedLength="0">
|
|
1967
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
1968
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
1969
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
1970
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="852"/>
|
|
1971
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
1972
|
+
</binaryDataArray>
|
|
1973
|
+
</binaryDataArrayList>
|
|
1974
|
+
</spectrum>
|
|
1975
|
+
<spectrum id="spectrum70" index="70" defaultArrayLength="0" sourceFileRef="source_file_0">
|
|
1976
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
1977
|
+
<scanList count="1">
|
|
1978
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
1979
|
+
<scan>
|
|
1980
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
1981
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="71"/>
|
|
1982
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1"/>
|
|
1983
|
+
</scan>
|
|
1984
|
+
</scanList>
|
|
1985
|
+
<binaryDataArrayList count="2">
|
|
1986
|
+
<binaryDataArray encodedLength="0">
|
|
1987
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
1988
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
1989
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
1990
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="856"/>
|
|
1991
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
1992
|
+
</binaryDataArray>
|
|
1993
|
+
<binaryDataArray encodedLength="0">
|
|
1994
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
1995
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
1996
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
1997
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="864"/>
|
|
1998
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
1999
|
+
</binaryDataArray>
|
|
2000
|
+
</binaryDataArrayList>
|
|
2001
|
+
</spectrum>
|
|
2002
|
+
<spectrum id="spectrum71" index="71" defaultArrayLength="0" sourceFileRef="source_file_0">
|
|
2003
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
2004
|
+
<scanList count="1">
|
|
2005
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
2006
|
+
<scan>
|
|
2007
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
2008
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="72"/>
|
|
2009
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1"/>
|
|
2010
|
+
</scan>
|
|
2011
|
+
</scanList>
|
|
2012
|
+
<binaryDataArrayList count="2">
|
|
2013
|
+
<binaryDataArray encodedLength="0">
|
|
2014
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
2015
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2016
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2017
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="868"/>
|
|
2018
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
2019
|
+
</binaryDataArray>
|
|
2020
|
+
<binaryDataArray encodedLength="0">
|
|
2021
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
2022
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2023
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2024
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="876"/>
|
|
2025
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
2026
|
+
</binaryDataArray>
|
|
2027
|
+
</binaryDataArrayList>
|
|
2028
|
+
</spectrum>
|
|
2029
|
+
<spectrum id="spectrum72" index="72" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
2030
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
2031
|
+
<scanList count="1">
|
|
2032
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
2033
|
+
<scan>
|
|
2034
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
2035
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1"/>
|
|
2036
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
2037
|
+
</scan>
|
|
2038
|
+
</scanList>
|
|
2039
|
+
<binaryDataArrayList count="2">
|
|
2040
|
+
<binaryDataArray encodedLength="0">
|
|
2041
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
2042
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2043
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2044
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="880"/>
|
|
2045
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
2046
|
+
</binaryDataArray>
|
|
2047
|
+
<binaryDataArray encodedLength="0">
|
|
2048
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
2049
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2050
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2051
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="888"/>
|
|
2052
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
2053
|
+
</binaryDataArray>
|
|
2054
|
+
</binaryDataArrayList>
|
|
2055
|
+
</spectrum>
|
|
2056
|
+
<spectrum id="spectrum73" index="73" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
2057
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
2058
|
+
<scanList count="1">
|
|
2059
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
2060
|
+
<scan>
|
|
2061
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
2062
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2"/>
|
|
2063
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
2064
|
+
</scan>
|
|
2065
|
+
</scanList>
|
|
2066
|
+
<binaryDataArrayList count="2">
|
|
2067
|
+
<binaryDataArray encodedLength="0">
|
|
2068
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
2069
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2070
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2071
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="892"/>
|
|
2072
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
2073
|
+
</binaryDataArray>
|
|
2074
|
+
<binaryDataArray encodedLength="0">
|
|
2075
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
2076
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2077
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2078
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="900"/>
|
|
2079
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
2080
|
+
</binaryDataArray>
|
|
2081
|
+
</binaryDataArrayList>
|
|
2082
|
+
</spectrum>
|
|
2083
|
+
<spectrum id="spectrum74" index="74" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
2084
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
2085
|
+
<scanList count="1">
|
|
2086
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
2087
|
+
<scan>
|
|
2088
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
2089
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3"/>
|
|
2090
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
2091
|
+
</scan>
|
|
2092
|
+
</scanList>
|
|
2093
|
+
<binaryDataArrayList count="2">
|
|
2094
|
+
<binaryDataArray encodedLength="0">
|
|
2095
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
2096
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2097
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2098
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="904"/>
|
|
2099
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
2100
|
+
</binaryDataArray>
|
|
2101
|
+
<binaryDataArray encodedLength="0">
|
|
2102
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
2103
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2104
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2105
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="912"/>
|
|
2106
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
2107
|
+
</binaryDataArray>
|
|
2108
|
+
</binaryDataArrayList>
|
|
2109
|
+
</spectrum>
|
|
2110
|
+
<spectrum id="spectrum75" index="75" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
2111
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
2112
|
+
<scanList count="1">
|
|
2113
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
2114
|
+
<scan>
|
|
2115
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
2116
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4"/>
|
|
2117
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
2118
|
+
</scan>
|
|
2119
|
+
</scanList>
|
|
2120
|
+
<binaryDataArrayList count="2">
|
|
2121
|
+
<binaryDataArray encodedLength="0">
|
|
2122
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
2123
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2124
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2125
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="916"/>
|
|
2126
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
2127
|
+
</binaryDataArray>
|
|
2128
|
+
<binaryDataArray encodedLength="0">
|
|
2129
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
2130
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2131
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2132
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="924"/>
|
|
2133
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
2134
|
+
</binaryDataArray>
|
|
2135
|
+
</binaryDataArrayList>
|
|
2136
|
+
</spectrum>
|
|
2137
|
+
<spectrum id="spectrum76" index="76" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
2138
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
2139
|
+
<scanList count="1">
|
|
2140
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
2141
|
+
<scan>
|
|
2142
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
2143
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="5"/>
|
|
2144
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
2145
|
+
</scan>
|
|
2146
|
+
</scanList>
|
|
2147
|
+
<binaryDataArrayList count="2">
|
|
2148
|
+
<binaryDataArray encodedLength="0">
|
|
2149
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
2150
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2151
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2152
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="928"/>
|
|
2153
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
2154
|
+
</binaryDataArray>
|
|
2155
|
+
<binaryDataArray encodedLength="0">
|
|
2156
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
2157
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2158
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2159
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="936"/>
|
|
2160
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
2161
|
+
</binaryDataArray>
|
|
2162
|
+
</binaryDataArrayList>
|
|
2163
|
+
</spectrum>
|
|
2164
|
+
<spectrum id="spectrum77" index="77" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
2165
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
2166
|
+
<scanList count="1">
|
|
2167
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
2168
|
+
<scan>
|
|
2169
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
2170
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="6"/>
|
|
2171
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
2172
|
+
</scan>
|
|
2173
|
+
</scanList>
|
|
2174
|
+
<binaryDataArrayList count="2">
|
|
2175
|
+
<binaryDataArray encodedLength="0">
|
|
2176
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
2177
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2178
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2179
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="940"/>
|
|
2180
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
2181
|
+
</binaryDataArray>
|
|
2182
|
+
<binaryDataArray encodedLength="0">
|
|
2183
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
2184
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
2185
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
2186
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="948"/>
|
|
2187
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
2188
|
+
</binaryDataArray>
|
|
2189
|
+
</binaryDataArrayList>
|
|
2190
|
+
</spectrum>
|
|
2191
|
+
<spectrum id="spectrum78" index="78" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
2192
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
2193
|
+
<scanList count="1">
|
|
2194
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
2195
|
+
<scan>
|
|
2196
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
2197
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7"/>
|
|
2198
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
2199
|
+
</scan>
|
|
2200
|
+
</scanList>
|
|
2201
|
+
<binaryDataArrayList count="2">
|
|
2202
|
+
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2512
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2709
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2713
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2721
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2728
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2729
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2730
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2732
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2742
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2755
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2756
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2757
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2759
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2763
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2764
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2765
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2766
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2769
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2782
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2796
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2802
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2803
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2804
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2809
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2810
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2811
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2823
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2829
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2830
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2850
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2856
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2858
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2863
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2864
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2867
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2910
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2911
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2912
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2925
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2926
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2927
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2928
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2929
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2932
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3511
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3907
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1708"/>
|
|
3908
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
3909
|
+
</binaryDataArray>
|
|
3910
|
+
<binaryDataArray encodedLength="0">
|
|
3911
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
3912
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
3913
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
3914
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1716"/>
|
|
3915
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
3916
|
+
</binaryDataArray>
|
|
3917
|
+
</binaryDataArrayList>
|
|
3918
|
+
</spectrum>
|
|
3919
|
+
<spectrum id="spectrum142" index="142" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
3920
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
3921
|
+
<scanList count="1">
|
|
3922
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
3923
|
+
<scan>
|
|
3924
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
3925
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="71"/>
|
|
3926
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
3927
|
+
</scan>
|
|
3928
|
+
</scanList>
|
|
3929
|
+
<binaryDataArrayList count="2">
|
|
3930
|
+
<binaryDataArray encodedLength="0">
|
|
3931
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
3932
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
3933
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
3934
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1720"/>
|
|
3935
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
3936
|
+
</binaryDataArray>
|
|
3937
|
+
<binaryDataArray encodedLength="0">
|
|
3938
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
3939
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
3940
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
3941
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1728"/>
|
|
3942
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
3943
|
+
</binaryDataArray>
|
|
3944
|
+
</binaryDataArrayList>
|
|
3945
|
+
</spectrum>
|
|
3946
|
+
<spectrum id="spectrum143" index="143" defaultArrayLength="0" sourceFileRef="source_file_1">
|
|
3947
|
+
<referenceableParamGroupRef ref="spectrum1"/>
|
|
3948
|
+
<scanList count="1">
|
|
3949
|
+
<cvParam cvRef="MS" accession="MS:1000795" name="no combination"/>
|
|
3950
|
+
<scan>
|
|
3951
|
+
<referenceableParamGroupRef ref="scan1"/>
|
|
3952
|
+
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="72"/>
|
|
3953
|
+
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2"/>
|
|
3954
|
+
</scan>
|
|
3955
|
+
</scanList>
|
|
3956
|
+
<binaryDataArrayList count="2">
|
|
3957
|
+
<binaryDataArray encodedLength="0">
|
|
3958
|
+
<referenceableParamGroupRef ref="mz_array"/>
|
|
3959
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
3960
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
3961
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1732"/>
|
|
3962
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8"/>
|
|
3963
|
+
</binaryDataArray>
|
|
3964
|
+
<binaryDataArray encodedLength="0">
|
|
3965
|
+
<referenceableParamGroupRef ref="intensity_array"/>
|
|
3966
|
+
<cvParam cvRef="MS" accession="MS:1000514" name="m/z array"/>
|
|
3967
|
+
<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1"/>
|
|
3968
|
+
<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1740"/>
|
|
3969
|
+
<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4"/>
|
|
3970
|
+
</binaryDataArray>
|
|
3971
|
+
</binaryDataArrayList>
|
|
3972
|
+
</spectrum>
|
|
3973
|
+
</spectrumList>
|
|
3974
|
+
</run>
|
|
3975
|
+
</mzML>
|