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view test-data/metfrag_msp.tabular @ 2:d040e27b6225 draft

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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
author tomnl
date Mon, 03 Jun 2019 11:20:55 -0400
parents c1b168770b68
children 5ee936e570a7
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"name"	"sample_name"	"CompoundName"	"ExplPeaks"	"FormulasOfExplPeaks"	"FragmenterScore"	"FragmenterScore_Values"	"Identifier"	"InChI"	"InChIKey"	"InChIKey1"	"InChIKey2"	"InChIKey3"	"MaximumTreeDepth"	"MolecularFormula"	"MonoisotopicMass"	"Name"	"NoExplPeaks"	"NumberPeaksUsed"	"OfflineMetFusionScore"	"SMILES"	"Score"
"MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA"	"9_metfrag_result"	""	"NA"	"NA"	"0.0"	"NA"	"22340199"	"InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3"	"VVGONFMJWMFEMZ-UHFFFAOYSA-N"	"NA"	"NA"	"NA"	"2"	"C4H9NO"	"87.068"	"nitrosobutane"	"0"	"3"	"1.8174820466743082"	"CCCCN=O"	"1.0"
"MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA"	"10_metfrag_result"	""	"NA"	"NA"	"0.0"	"NA"	"22340199"	"InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3"	"VVGONFMJWMFEMZ-UHFFFAOYSA-N"	"NA"	"NA"	"NA"	"2"	"C4H9NO"	"87.068"	"nitrosobutane"	"0"	"10"	"2.146900138158164"	"CCCCN=O"	"1.0"
"MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA"	"11_metfrag_result"	""	"NA"	"NA"	"0.0"	"NA"	"22340199"	"InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3"	"VVGONFMJWMFEMZ-UHFFFAOYSA-N"	"NA"	"NA"	"NA"	"2"	"C4H9NO"	"87.068"	"nitrosobutane"	"0"	"5"	"1.8017306901583114"	"CCCCN=O"	"1.0"