annotate test-data/MM14.mzML @ 11:4ea32e46b2d6 draft default tip

planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit eca29d4347fe2f4802091c4a06715232a6fd9253

<?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" unitName="meter" unitCvRef="UO" />
					<cvParam cvRef="MS" accession="MS:1000024" name="final MS exponent" value="0" />
					<cvParam cvRef="MS" accession="MS:1000025" name="magnetic field strength" value="0" unitAccession="UO:0000228" unitName="tesla" unitCvRef="UO" />
					<cvParam cvRef="MS" accession="MS:1000443" name="mass analyzer type" />
				</analyzer>
				<detector order="0">
					<cvParam cvRef="MS" accession="MS:1000028" name="detector resolution" value="0" />
					<cvParam cvRef="MS" accession="MS:1000029" name="sampling frequency" value="0" unitAccession="UO:0000106" unitName="hertz" unitCvRef="UO" />
					<cvParam cvRef="MS" accession="MS:1000026" name="detector type" />
				</detector>
			</componentList>
			<softwareRef ref="so_in_0" />
		</instrumentConfiguration>
	</instrumentConfigurationList>
	<dataProcessingList count="1">
		<dataProcessing id="dp_ru_0">
			<processingMethod order="0" softwareRef="so_dp_0">
				<cvParam cvRef="MS" accession="MS:1000034" name="charge deconvolution" />
				<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" unitCvRef="MS" />
						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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			</spectrum>
			<spectrum id="spectrum=4" index="3" defaultArrayLength="1496">
				<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" />
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					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
					<scan externalSpectrumID="1">
						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="271.343" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
					<scanWindowList count="1">
						<scanWindow>
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.31" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
						</scanWindow>
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.56" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
						</scanWindow>
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.16" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scanWindowList count="1">
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.76" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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			<spectrum id="spectrum=36" index="35" defaultArrayLength="1431">
				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scan externalSpectrumID="1">
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000.44" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.74" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.95" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scan externalSpectrumID="1">
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					<scanWindowList count="1">
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scan externalSpectrumID="1">
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					<scanWindowList count="1">
						<scanWindow>
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				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scanWindowList count="1">
						<scanWindow>
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1003.24" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
						</scanWindow>
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<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" />
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					<scan externalSpectrumID="1">
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					<scanWindowList count="1">
						<scanWindow>
							<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="95.0381" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1004.3" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scan externalSpectrumID="1">
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scanWindowList count="1">
						<scanWindow>
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scan externalSpectrumID="1">
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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			<spectrum id="spectrum=103" index="102" defaultArrayLength="1334">
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				<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" />
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					<scan externalSpectrumID="1">
						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="304.65" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
					<scanWindowList count="1">
						<scanWindow>
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="999.862" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
						</scanWindow>
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						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of counts" unitCvRef="MS"/>
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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						<scanWindow>
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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			<spectrum id="spectrum=112" index="111" defaultArrayLength="1473">
				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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					<scan externalSpectrumID="1">
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					<scanWindowList count="1">
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							<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1002.81" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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</mzML>