File: FileMerger_9_output.traML

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<?xml version="1.0" encoding="UTF-8"?>
<TraML version="1.0.0" xmlns="http://psi.hupo.org/ms/traml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/traml TraML1.0.0.xsd">
  <cvList>
    <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="2.31.0" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/>
    <cv id="UO" fullName="Unit Ontology" version="unknown" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
    <cv id="UNIMOD" fullName="UNIMOD CV for modifications" version="unknown" URI="http://www.unimod.org/obo/unimod.obo"/>
    <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="unknown" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/>
    <cv id="UO" fullName="Unit Ontology" version="unknown" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
  </cvList>
  <SourceFileList>
    <SourceFile id="sf1" name="OneTransition.tsv" location="file:///F:/data/Exp01">
      <cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="71be39fb2700ab2f3c8b2234b91274968b6899b1"/>
      <cvParam cvRef="MS" accession="MS:1000914" name="tab delimited text file"/>
    </SourceFile>
  </SourceFileList>
  <ContactList>
    <Contact id="CS">
      <cvParam cvRef="MS" accession="MS:1000586" name="contact name" value="Eric Deutsch"/>
      <cvParam cvRef="MS" accession="MS:1000587" name="contact address" value="1441 NE 34th St, Seattle WA 98103, USA"/>
      <cvParam cvRef="MS" accession="MS:1000588" name="contact URL" value="http://www.systemsbiology.org/"/>
      <cvParam cvRef="MS" accession="MS:1000589" name="contact email" value="example@systemsbiology.org"/>
      <cvParam cvRef="MS" accession="MS:1000590" name="contact organization" value="Institute for Systems Biology"/>
    </Contact>
  </ContactList>
  <PublicationList>
    <Publication id="PMID12748199">
      <cvParam cvRef="MS" accession="MS:1000879" name="PubMed identifier" value="12748199"/>
    </Publication>
  </PublicationList>
  <InstrumentList>
    <Instrument id="LCQ_Deca">
      <cvParam cvRef="MS" accession="MS:1000554" name="LCQ Deca"/>
    </Instrument>
    <Instrument id="QTRAP">
      <cvParam cvRef="MS" accession="MS:1000870" name="4000 QTRAP"/>
    </Instrument>
  </InstrumentList>
  <SoftwareList>
    <Software id="MaRiMba" version="1.0">
      <cvParam cvRef="MS" accession="MS:1000872" name="MaRiMba"/>
    </Software>
    <Software id="SSRCalc3.0" version="3.0">
      <cvParam cvRef="MS" accession="MS:1000874" name="SSRCalc"/>
    </Software>
    <Software id="Skyline0.5" version="0.5">
      <cvParam cvRef="MS" accession="MS:1000922" name="Skyline"/>
    </Software>
    <Software id="FileMerger" version="1.11.1">
    </Software>
  </SoftwareList>
  <ProteinList>
    <Protein id="Q12149">
      <cvParam cvRef="MS" accession="MS:1000883" name="protein short name" value="HSF 1"/>
      <cvParam cvRef="MS" accession="MS:1000885" name="protein accession" value="Q00613"/>
      <cvParam cvRef="MS" accession="MS:1000886" name="protein name" value="Heat shock factor protein 1"/>
      <Sequence>MSTEMETKAEDVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDNGKE</Sequence>
    </Protein>
    <Protein id="ENSP00000332698">
      <cvParam cvRef="MS" accession="MS:1000883" name="protein short name" value="HSF 1"/>
      <cvParam cvRef="MS" accession="MS:1000885" name="protein accession" value="ENSP00000332698"/>
      <cvParam cvRef="MS" accession="MS:1000886" name="protein name" value="Heat shock factor protein 1"/>
      <Sequence>MSTEMETKAEDVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDNGKEELISNSSDALDKI</Sequence>
    </Protein>
    <Protein id="PROTEIN">
      <Sequence>PEPTIDEAPEPTIDEB</Sequence>
    </Protein>
  </ProteinList>
  <CompoundList>
    <Peptide id="ADTHFLLNIYDQLR-M1" sequence="ADTHFLLNIYDQLR">
      <cvParam cvRef="MS" accession="MS:1000893" name="peptide group label" value="G1"/>
      <cvParam cvRef="MS" accession="MS:1000863" name="predicted isoelectric point" value="5.22"/>
      <cvParam cvRef="MS" accession="MS:1000891" name="heavy labeled peptide"/>
      <cvParam cvRef="MS" accession="MS:1001117" name="theoretical mass" value="1189.22" unitCvRef="UO" unitAccession="UO:0000221" unitName="dalton"/>
      <userParam name="isomerization potential" type="xsd:double" value="0.583"/>
      <ProteinRef ref="Q12149"/>
      <ProteinRef ref="ENSP00000332698"/>
      <Modification location="0" monoisotopicMassDelta="127.063324">
        <cvParam cvRef="UNIMOD" accession="UNIMOD:29" name="SMA"/>
      </Modification>
      <Modification location="1" monoisotopicMassDelta="15.994919">
        <cvParam cvRef="UNIMOD" accession="UNIMOD:35" name="Oxidation"/>
      </Modification>
      <RetentionTimeList>
        <RetentionTime softwareRef="SSRCalc3.0">
          <cvParam cvRef="MS" accession="MS:1000897" name="predicted retention time" value="44.07" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
        </RetentionTime>
        <RetentionTime>
          <cvParam cvRef="MS" accession="MS:1000896" name="normalized retention time" value="38.43" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
          <cvParam cvRef="MS" accession="MS:1000902" name="H-PINS retention time normalization standard"/>
        </RetentionTime>
      </RetentionTimeList>
      <Evidence>
        <cvParam cvRef="MS" accession="MS:1001100" name="confident peptide" value="6"/>
      </Evidence>
    </Peptide>
    <Peptide id="PEPTIDEC" sequence="PEPTIDEC">
    </Peptide>
    <Peptide id="PEPTIDEM" sequence="PEPTIDEM">
    </Peptide>
    <Peptide id="tr_gr1" sequence="PEPTIDEA">
      <ProteinRef ref="PROTEIN"/>
      <RetentionTimeList>
        <RetentionTime>
          <cvParam cvRef="MS" accession="MS:1000896" name="normalized retention time" value="0.44"/>
        </RetentionTime>
      </RetentionTimeList>
    </Peptide>
    <Peptide id="tr_gr2" sequence="PEPTIDEB">
      <ProteinRef ref=""/>
      <RetentionTimeList>
        <RetentionTime>
          <cvParam cvRef="MS" accession="MS:1000896" name="normalized retention time" value="0.2"/>
        </RetentionTime>
      </RetentionTimeList>
    </Peptide>
    <Compound id="glyoxylate">
      <cvParam cvRef="MS" accession="MS:1000866" name="molecular formula" value="C2HO3"/>
      <cvParam cvRef="MS" accession="MS:1000868" name="SMILES string" value="[CH](=[O])[C](=[O])[O-]"/>
      <cvParam cvRef="MS" accession="MS:1001117" name="theoretical mass" value="423.39" unitCvRef="UO" unitAccession="UO:0000221" unitName="dalton"/>
      <RetentionTimeList>
        <RetentionTime>
          <cvParam cvRef="MS" accession="MS:1000896" name="normalized retention time" value="22.34" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
          <cvParam cvRef="MS" accession="MS:1000902" name="H-PINS retention time normalization standard"/>
        </RetentionTime>
      </RetentionTimeList>
    </Compound>
  </CompoundList>
  <TransitionList>
    <Transition id="ADTHFLLNIYDQLR-M1-T1" peptideRef="ADTHFLLNIYDQLR-M1">
      <Precursor>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="862.9467" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
        <cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="2"/>
      </Precursor>
      <Product>
        <cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1"/>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="1040.57" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
        <InterpretationList>
          <Interpretation>
            <cvParam cvRef="MS" accession="MS:1000903" name="product ion series ordinal" value="8"/>
            <cvParam cvRef="MS" accession="MS:1000904" name="product ion m/z delta" value="0.03" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
            <cvParam cvRef="MS" accession="MS:1000926" name="product interpretation rank" value="1"/>
            <cvParam cvRef="MS" accession="MS:1001220" name="frag: y ion"/>
          </Interpretation>
          <Interpretation>
            <cvParam cvRef="MS" accession="MS:1000903" name="product ion series ordinal" value="9"/>
            <cvParam cvRef="MS" accession="MS:1000904" name="product ion m/z delta" value="-0.43" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
            <cvParam cvRef="MS" accession="MS:1000926" name="product interpretation rank" value="2"/>
            <cvParam cvRef="MS" accession="MS:1001222" name="frag: b ion - H2O"/>
          </Interpretation>
        </InterpretationList>
        <ConfigurationList>
          <Configuration instrumentRef="QTRAP" contactRef="CS">
            <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="26" unitCvRef="UO" unitAccession="UO:0000266" unitName="electronvolt"/>
            <cvParam cvRef="MS" accession="MS:1000419" name="collision gas" value="argon"/>
            <cvParam cvRef="MS" accession="MS:1000502" name="dwell time" value="0.12" unitCvRef="UO" unitAccession="UO:0000010" unitName="second"/>
            <cvParam cvRef="MS" accession="MS:1000869" name="collision gas pressure" value="12" unitCvRef="UO" unitAccession="UO:0000110" unitName="pascal"/>
            <cvParam cvRef="MS" accession="MS:1000875" name="declustering potential" value="64" unitCvRef="UO" unitAccession="UO:0000218" unitName="volt"/>
            <cvParam cvRef="MS" accession="MS:1000876" name="cone voltage" value="1200" unitCvRef="UO" unitAccession="UO:0000218" unitName="volt"/>
            <cvParam cvRef="MS" accession="MS:1000877" name="tube lens voltage" value="23" unitCvRef="UO" unitAccession="UO:0000218" unitName="volt"/>
            <cvParam cvRef="MS" accession="MS:1000880" name="interchannel delay" value="0.01" unitCvRef="UO" unitAccession="UO:0000010" unitName="second"/>
            <ValidationStatus>
              <cvParam cvRef="MS" accession="MS:1000042" name="peak intensity" value="4072" unitCvRef="MS" unitAccession="MS:1000905" unitName="percent of base peak times 100"/>
              <cvParam cvRef="MS" accession="MS:1000139" name="4000 QTRAP"/>
              <cvParam cvRef="MS" accession="MS:1000906" name="peak intensity rank" value="2"/>
              <cvParam cvRef="MS" accession="MS:1000907" name="peak targeting suitability rank" value="1"/>
              <cvParam cvRef="MS" accession="MS:1000910" name="transition optimized on specified instrument"/>
            </ValidationStatus>
          </Configuration>
        </ConfigurationList>
      </Product>
      <RetentionTime softwareRef="Skyline0.5">
        <cvParam cvRef="MS" accession="MS:1000895" name="local retention time" value="40.02" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
        <cvParam cvRef="MS" accession="MS:1000916" name="retention time window lower offset" value="3.0" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
        <cvParam cvRef="MS" accession="MS:1000917" name="retention time window upper offset" value="3.0" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
      </RetentionTime>
      <Prediction softwareRef="MaRiMba" contactRef="CS">
        <cvParam cvRef="MS" accession="MS:1000042" name="peak intensity" value="10000" unitCvRef="MS" unitAccession="MS:1000905" unitName="percent of base peak times 100"/>
        <cvParam cvRef="MS" accession="MS:1000291" name="linear ion trap"/>
        <cvParam cvRef="MS" accession="MS:1000906" name="peak intensity rank" value="1"/>
        <cvParam cvRef="MS" accession="MS:1000907" name="peak targeting suitability rank" value="1"/>
        <cvParam cvRef="MS" accession="MS:1000912" name="transition purported from an MS/MS spectrum on a different, specified instrument"/>
      </Prediction>
    </Transition>
    <Transition id="ADTHFLLNIYDQLR-M1-T2" peptideRef="ADTHFLLNIYDQLR-M1">
      <Precursor>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="862.9467" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
        <cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="2"/>
        <cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="1.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
        <cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="1.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Precursor>
      <IntermediateProduct>
        <cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1"/>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="1040.57" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
        <InterpretationList>
          <Interpretation>
            <cvParam cvRef="MS" accession="MS:1000903" name="product ion series ordinal" value="8"/>
            <cvParam cvRef="MS" accession="MS:1000904" name="product ion m/z delta" value="0.03" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
            <cvParam cvRef="MS" accession="MS:1000926" name="product interpretation rank" value="1"/>
            <cvParam cvRef="MS" accession="MS:1001220" name="frag: y ion"/>
          </Interpretation>
        </InterpretationList>
        <ConfigurationList>
          <Configuration instrumentRef="QTRAP" contactRef="CS">
            <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="26" unitCvRef="UO" unitAccession="UO:0000266" unitName="electronvolt"/>
          </Configuration>
        </ConfigurationList>
      </IntermediateProduct>
      <Product>
        <cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1"/>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="543.2" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
        <InterpretationList>
          <Interpretation>
            <cvParam cvRef="MS" accession="MS:1000903" name="product ion series ordinal" value="4"/>
            <cvParam cvRef="MS" accession="MS:1000904" name="product ion m/z delta" value="0.03" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
            <cvParam cvRef="MS" accession="MS:1000926" name="product interpretation rank" value="1"/>
            <cvParam cvRef="MS" accession="MS:1001220" name="frag: y ion"/>
          </Interpretation>
        </InterpretationList>
        <ConfigurationList>
          <Configuration instrumentRef="QTRAP" contactRef="CS">
            <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="20.4" unitCvRef="UO" unitAccession="UO:0000266" unitName="electronvolt"/>
            <cvParam cvRef="MS" accession="MS:1000502" name="dwell time" value="0.12" unitCvRef="UO" unitAccession="UO:0000010" unitName="second"/>
          </Configuration>
        </ConfigurationList>
      </Product>
      <RetentionTime softwareRef="Skyline0.5">
        <cvParam cvRef="MS" accession="MS:1000895" name="local retention time" value="40.02" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
        <cvParam cvRef="MS" accession="MS:1000916" name="retention time window lower offset" value="3.0" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
        <cvParam cvRef="MS" accession="MS:1000917" name="retention time window upper offset" value="3.0" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
      </RetentionTime>
    </Transition>
    <Transition id="tr1" peptideRef="tr_gr1">
      <Precursor>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="500" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Precursor>
      <Product>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="628.435" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Product>
      <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="1"/>
      <cvParam cvRef="MS" accession="decoy" name="decoy" value="0"/>
      <cvParam cvRef="MS" accession="MS:1001226" name="product ion intensity" value="1"/>
    </Transition>
    <Transition id="tr2" peptideRef="tr_gr1">
      <Precursor>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="500" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Precursor>
      <Product>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="654.38" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Product>
      <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="1"/>
      <cvParam cvRef="MS" accession="decoy" name="decoy" value="0"/>
      <cvParam cvRef="MS" accession="MS:1001226" name="product ion intensity" value="2"/>
    </Transition>
    <Transition id="tr3" peptideRef="tr_gr2">
      <Precursor>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="501" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Precursor>
      <Product>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="618.31" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Product>
      <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="1"/>
      <cvParam cvRef="MS" accession="decoy" name="decoy" value="0"/>
      <cvParam cvRef="MS" accession="MS:1001226" name="product ion intensity" value="10000"/>
    </Transition>
    <Transition id="tr4" peptideRef="tr_gr2">
      <Precursor>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="501" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Precursor>
      <Product>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="628.435" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Product>
      <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="1"/>
      <cvParam cvRef="MS" accession="decoy" name="decoy" value="0"/>
      <cvParam cvRef="MS" accession="MS:1001226" name="product ion intensity" value="2000"/>
    </Transition>
    <Transition id="tr5" peptideRef="tr_gr2">
      <Precursor>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="501" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Precursor>
      <Product>
        <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="651.3" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
      </Product>
      <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="1"/>
      <cvParam cvRef="MS" accession="decoy" name="decoy" value="0"/>
      <cvParam cvRef="MS" accession="MS:1001226" name="product ion intensity" value="4300"/>
    </Transition>
  </TransitionList>
  <TargetList>
    <cvParam cvRef="MS" accession="MS:1000920" name="includes supersede excludes"/>
    <TargetIncludeList>
      <Target id="PEPTIDEC2+" peptideRef="PEPTIDEC">
        <Precursor>
          <cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="2"/>
          <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="862.9467" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
        </Precursor>
        <RetentionTime softwareRef="Skyline0.5">
          <cvParam cvRef="MS" accession="MS:1000895" name="local retention time" value="27.44" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
          <cvParam cvRef="MS" accession="MS:1000916" name="retention time window lower offset" value="4.0" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
          <cvParam cvRef="MS" accession="MS:1000917" name="retention time window upper offset" value="4.0" unitCvRef="UO" unitAccession="UO:0000031" unitName="minute"/>
        </RetentionTime>
        <ConfigurationList>
          <Configuration instrumentRef="LCQ_Deca" contactRef="CS">
            <cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="26" unitCvRef="UO" unitAccession="UO:0000266" unitName="electronvolt"/>
          </Configuration>
        </ConfigurationList>
      </Target>
    </TargetIncludeList>
    <TargetExcludeList>
      <Target id="PEPTIDEM3+" peptideRef="PEPTIDEM">
        <Precursor>
          <cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="3"/>
          <cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="698.3443" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
        </Precursor>
      </Target>
    </TargetExcludeList>
  </TargetList>
</TraML>