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<?xml version="1.0" encoding="ISO-8859-1"?>
<mzData version="1.05" accessionNumber="lsid" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://psidev.sourceforge.net/ms/xml/mzdata/mzdata.xsd">
<description>
<admin>
<sampleName>MS-Sample</sampleName>
<sampleDescription>
<cvParam cvLabel="psi" accession="PSI:1000001" name="SampleNumber" value="0-815"/>
<cvParam cvLabel="psi" accession="PSI:1000003" name="SampleState" value="Gas"/>
<cvParam cvLabel="psi" accession="PSI:1000004" name="SampleMass" value="1.01"/>
<cvParam cvLabel="psi" accession="PSI:1000005" name="SampleVolume" value="2.02"/>
<cvParam cvLabel="psi" accession="PSI:1000006" name="SampleConcentration" value="3.03"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="SampleComment" value="Sample"/>
</sampleDescription>
<sourceFile>
<nameOfFile>MzDataFile_test_1.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>MS</fileType>
</sourceFile>
<contact>
<name>John Doe</name>
<institution>department 1</institution>
<contactInfo>www.john.doe</contactInfo>
</contact>
<contact>
<name>Jane Doe</name>
<institution>department 2</institution>
<contactInfo>www.jane.doe</contactInfo>
</contact>
</admin>
<instrument>
<instrumentName>MS-Instrument</instrumentName>
<source>
<cvParam cvLabel="psi" accession="PSI:1000007" name="InletType" value="Direct"/>
<cvParam cvLabel="psi" accession="PSI:1000008" name="IonizationType" value="ESI"/>
<cvParam cvLabel="psi" accession="PSI:1000009" name="IonizationMode" value="NegativeIonMode"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="SourceComment" value="Source"/>
</source>
<analyzerList count="2">
<analyzer>
<cvParam cvLabel="psi" accession="PSI:1000010" name="AnalyzerType" value="PaulIonTrap"/>
<cvParam cvLabel="psi" accession="PSI:1000011" name="Resolution" value="22.33"/>
<cvParam cvLabel="psi" accession="PSI:1000012" name="ResolutionMethod" value="FWHM"/>
<cvParam cvLabel="psi" accession="PSI:1000013" name="ResolutionType" value="Constant"/>
<cvParam cvLabel="psi" accession="PSI:1000014" name="Accuracy" value="33.44"/>
<cvParam cvLabel="psi" accession="PSI:1000015" name="ScanRate" value="44.55"/>
<cvParam cvLabel="psi" accession="PSI:1000016" name="ScanTime" value="55.66"/>
<cvParam cvLabel="psi" accession="PSI:1000017" name="ScanFunction" value="MassScan"/>
<cvParam cvLabel="psi" accession="PSI:1000018" name="ScanDirection" value="Up"/>
<cvParam cvLabel="psi" accession="PSI:1000019" name="ScanLaw" value="Linear"/>
<cvParam cvLabel="psi" accession="PSI:1000020" name="TandemScanningMethod" value="PrecursorIonScan"/>
<cvParam cvLabel="psi" accession="PSI:1000021" name="ReflectronState" value="Off"/>
<cvParam cvLabel="psi" accession="PSI:1000022" name="TOFTotalPathLength" value="66.77"/>
<cvParam cvLabel="psi" accession="PSI:1000023" name="IsolationWidth" value="77.88"/>
<cvParam cvLabel="psi" accession="PSI:1000024" name="FinalMSExponent" value="2"/>
<cvParam cvLabel="psi" accession="PSI:1000025" name="MagneticFieldStrength" value="88.99"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="AnalyzerComment" value="Analyzer 1"/>
</analyzer>
<analyzer>
<cvParam cvLabel="psi" accession="PSI:1000010" name="AnalyzerType" value="Quadrupole"/>
<cvParam cvLabel="psi" accession="PSI:1000011" name="Resolution" value="12.3"/>
<cvParam cvLabel="psi" accession="PSI:1000012" name="ResolutionMethod" value="Baseline"/>
<cvParam cvLabel="psi" accession="PSI:1000013" name="ResolutionType" value="Proportional"/>
<cvParam cvLabel="psi" accession="PSI:1000014" name="Accuracy" value="13.4"/>
<cvParam cvLabel="psi" accession="PSI:1000015" name="ScanRate" value="14.5"/>
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<cvParam cvLabel="psi" accession="PSI:1000017" name="ScanFunction" value="SelectedIonDetection"/>
<cvParam cvLabel="psi" accession="PSI:1000018" name="ScanDirection" value="Down"/>
<cvParam cvLabel="psi" accession="PSI:1000019" name="ScanLaw" value="Exponential"/>
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<cvParam cvLabel="psi" accession="PSI:1000023" name="IsolationWidth" value="17.8"/>
<cvParam cvLabel="psi" accession="PSI:1000024" name="FinalMSExponent" value="-2"/>
<cvParam cvLabel="psi" accession="PSI:1000025" name="MagneticFieldStrength" value="18.9"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="AnalyzerComment" value="Analyzer 2"/>
</analyzer>
</analyzerList>
<detector>
<cvParam cvLabel="psi" accession="PSI:1000026" name="DetectorType" value="FaradayCup"/>
<cvParam cvLabel="psi" accession="PSI:1000027" name="DetectorAcquisitionMode" value="TDC"/>
<cvParam cvLabel="psi" accession="PSI:1000028" name="DetectorResolution" value="0.815"/>
<cvParam cvLabel="psi" accession="PSI:1000029" name="ADCSamplingFrequency" value="11.22"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="DetectorComment" value="Detector"/>
</detector>
<additional>
<cvParam cvLabel="psi" accession="PSI:1000030" name="Vendor" value="MS-Vendor"/>
<cvParam cvLabel="psi" accession="PSI:1000031" name="Model" value="MS 1"/>
<cvParam cvLabel="psi" accession="PSI:1000032" name="Customization" value="tuned"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="AdditionalComment" value="Additional"/>
</additional>
</instrument>
<dataProcessing>
<software completionTime="2001-02-03T04:05:06">
<name>MS-X</name>
<version>1.0</version>
<comments>SoftwareComment</comments>
</software>
<processingMethod>
<cvParam cvLabel="psi" name="Deisotoping" accession="PSI:1000033" />
<cvParam cvLabel="psi" name="ChargeDeconvolution" accession="PSI:1000034" />
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="comment" value="ProcessingComment"/>
</processingMethod>
</dataProcessing>
</description>
<spectrumList count="3">
<spectrum id="10">
<spectrumDesc>
<spectrumSettings>
<spectrumInstrument msLevel="1">
<cvParam cvLabel="psi" accession="PSI:1000036" name="ScanMode" value="MassScan"/>
<cvParam cvLabel="psi" accession="PSI:1000037" name="Polarity" value="Positive"/>
<cvParam cvLabel="psi" accession="PSI:1000039" name="TimeInSeconds" value="60"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="SpecComment" value="Spectrum 1"/>
</spectrumInstrument>
</spectrumSettings>
</spectrumDesc>
<supDesc supDataArrayRef="1">
<supDataDesc comment="bla|comment|bla">
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="Comment" value="Area of the peak"/>
</supDataDesc>
<supSourceFile>
<nameOfFile>area.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>aux</fileType>
</supSourceFile>
</supDesc>
<supDesc supDataArrayRef="2">
<supDataDesc>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="Comment" value="Full width at half max"/>
</supDataDesc>
<supSourceFile>
<nameOfFile>fwhm.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>aux</fileType>
</supSourceFile>
</supDesc>
<supDesc supDataArrayRef="3">
<supDataDesc>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="Comment" value="Left width"/>
</supDataDesc>
<supSourceFile>
<nameOfFile>leftWidth.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>aux</fileType>
</supSourceFile>
</supDesc>
<supDesc supDataArrayRef="4">
<supDataDesc>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="Comment" value="Right width"/>
</supDataDesc>
<supSourceFile>
<nameOfFile>rightWidth.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>aux</fileType>
</supSourceFile>
</supDesc>
<supDesc supDataArrayRef="5">
<supDataDesc>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="Comment" value="Peak charge"/>
</supDataDesc>
<supSourceFile>
<nameOfFile>charge.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>aux</fileType>
</supSourceFile>
</supDesc>
<supDesc supDataArrayRef="6">
<supDataDesc>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="Comment" value="Signal to noise ratio"/>
</supDataDesc>
<supSourceFile>
<nameOfFile>signalToNoise.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>aux</fileType>
</supSourceFile>
</supDesc>
<supDesc supDataArrayRef="7">
<supDataDesc>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="Comment" value="Correlation value"/>
</supDataDesc>
<supSourceFile>
<nameOfFile>rValue.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>aux</fileType>
</supSourceFile>
</supDesc>
<supDesc supDataArrayRef="8">
<supDataDesc>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="Comment" value="Peak shape"/>
</supDataDesc>
<supSourceFile>
<nameOfFile>peakShape.raw</nameOfFile>
<pathToFile>/share/data/</pathToFile>
<fileType>aux</fileType>
</supSourceFile>
</supDesc>
<mzArrayBinary>
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</mzArrayBinary>
<intenArrayBinary>
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</intenArrayBinary>
<supDataArrayBinary id="1">
<arrayName>area</arrayName>
<data precision="32" endian="little" length="1">AADIQg==</data>
</supDataArrayBinary>
<supDataArrayBinary id="2">
<arrayName>fwhm</arrayName>
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</supDataArrayBinary>
<supDataArrayBinary id="3">
<arrayName>leftWidth</arrayName>
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</supDataArrayBinary>
<supDataArrayBinary id="4">
<arrayName>rightWidth</arrayName>
<data precision="32" endian="little" length="1">AADIQg==</data>
</supDataArrayBinary>
<supDataArrayBinary id="5">
<arrayName>charge</arrayName>
<data precision="32" endian="little" length="1">AADIQg==</data>
</supDataArrayBinary>
<supDataArrayBinary id="6">
<arrayName>signalToNoise</arrayName>
<data precision="32" endian="little" length="1">AADIQg==</data>
</supDataArrayBinary>
<supDataArrayBinary id="7">
<arrayName>rValue</arrayName>
<data precision="32" endian="little" length="1">AADIQg==</data>
</supDataArrayBinary>
<supDataArrayBinary id="8">
<arrayName>peakShape</arrayName>
<data precision="32" endian="little" length="1">AADIQg==</data>
</supDataArrayBinary>
</spectrum>
<spectrum id="11">
<spectrumDesc>
<spectrumSettings>
<acqSpecification spectrumType="continuous" methodOfCombination="sum" count="2">
<acquisition acqNumber="501">
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="AcqComment" value="Acquisition 1"/>
</acquisition>
<acquisition acqNumber="502">
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="AcqComment" value="Acquisition 2"/>
</acquisition>
</acqSpecification>
<spectrumInstrument msLevel="2" mzRangeStart="110">
<cvParam cvLabel="psi" accession="PSI:1000036" name="ScanMode" value="MassScan"/>
<cvParam cvLabel="psi" accession="PSI:1000037" name="Polarity" value="Positive"/>
<cvParam cvLabel="psi" accession="PSI:1000039" name="TimeInSeconds" value="120"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="SpecComment" value="Spectrum 2"/>
</spectrumInstrument>
</spectrumSettings>
<precursorList count="2">
<precursor msLevel="2" spectrumRef="1">
<ionSelection>
<cvParam cvLabel="psi" accession="PSI:1000040" name="MassToChargeRatio" value="1.2"/>
<cvParam cvLabel="psi" accession="PSI:1000041" name="ChargeState" value="2"/>
<cvParam cvLabel="psi" accession="PSI:1000042" name="Intensity" value="2.3"/>
<cvParam cvLabel="psi" accession="PSI:1000043" name="IntensityUnits" value="NumberOfCounts"/>
<userParam name="URL" value="www.open-ms.de"/>
<userParam name="IonSelectionComment" value="selected"/>
</ionSelection>
<activation>
<cvParam cvLabel="psi" accession="PSI:1000044" name="Method" value="CID"/>
<cvParam cvLabel="psi" accession="PSI:1000045" name="CollisionEnergy" value="3.4"/>
<cvParam cvLabel="psi" accession="PSI:1000046" name="EnergyUnits" value="eV"/>
<userParam name="ActivationComment" value="active"/>
</activation>
</precursor>
<precursor msLevel="2" spectrumRef="1">
<ionSelection>
<cvParam cvLabel="psi" accession="PSI:1000040" name="MassToChargeRatio" value="2.2"/>
<cvParam cvLabel="psi" accession="PSI:1000041" name="ChargeState" value="3"/>
<cvParam cvLabel="psi" accession="PSI:1000042" name="Intensity" value="3.3"/>
<cvParam cvLabel="psi" accession="PSI:1000043" name="IntensityUnits" value="NumberOfCounts"/>
<userParam name="IonSelectionComment" value="selected2"/>
</ionSelection>
<activation>
<cvParam cvLabel="psi" accession="PSI:1000044" name="Method" value="SID"/>
<cvParam cvLabel="psi" accession="PSI:1000045" name="CollisionEnergy" value="4.4"/>
<cvParam cvLabel="psi" accession="PSI:1000046" name="EnergyUnits" value="eV"/>
<userParam name="ActivationComment" value="active2"/>
</activation>
</precursor>
</precursorList>
</spectrumDesc>
<mzArrayBinary>
<data precision="32" endian="little" length="3">AADcQgAA8EIAAAJD</data>
</mzArrayBinary>
<intenArrayBinary>
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</intenArrayBinary>
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</supDataArrayBinary>
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<arrayName>fwhm</arrayName>
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</supDataArrayBinary>
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<arrayName>leftWidth</arrayName>
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</supDataArrayBinary>
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</supDataArrayBinary>
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</supDataArrayBinary>
<supDataArrayBinary id="6">
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</supDataArrayBinary>
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</supDataArrayBinary>
<supDataArrayBinary id="8">
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</supDataArrayBinary>
</spectrum>
<spectrum id="12">
<spectrumDesc>
<spectrumSettings>
<acqSpecification spectrumType="discrete" methodOfCombination="average" count="1">
<acquisition acqNumber="601">
</acquisition>
</acqSpecification>
<spectrumInstrument msLevel="1" mzRangeStart="100" mzRangeStop="140">
<cvParam cvLabel="psi" accession="PSI:1000036" name="ScanMode" value="SelectedIonDetection"/>
<cvParam cvLabel="psi" accession="PSI:1000037" name="Polarity" value="Negative"/>
<cvParam cvLabel="psi" accession="PSI:1000039" name="TimeInSeconds" value="180"/>
</spectrumInstrument>
</spectrumSettings>
</spectrumDesc>
<mzArrayBinary>
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</spectrum>
</spectrumList>
</mzData>
|
