Mercurial > repos > computational-metabolomics > metfrag_vis

annotate test-data/metfrag_vis_input.tabular @ 0:3dbe79671820 draft default tip

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
author computational-metabolomics
date Tue, 14 Jul 2020 07:42:34 -0400
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3dbe79671820 "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
computational-metabolomics
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diff changeset
1 MetFragCLIString name AlignmentID retention_time num_peaks sample_name precursor_type precursor_mz ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score XlogP3
3dbe79671820 "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
computational-metabolomics
parents:
diff changeset
2 metfrag PrecursorIonMode=1 MetFragScoreWeights=1.0,1.0 SampleName=1_metfrag_result FragmentPeakMatchAbsoluteMassDeviation=0.001 NumberThreads=1 DatabaseSearchRelativeMassDeviation=10.0 PeakListPath=./temp/1_tmpspec.txt MetFragDatabaseType=PubChem FragmentPeakMatchRelativeMassDeviation=5.0 MetFragCandidateWriter=CSV MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore IsPositiveIonMode=True NeutralPrecursorMass=148.12786092 ResultsPath=./temp/ PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 1 720.852 3 1_metfrag_result [M+H]+ 149.13513692 NA NA 0.0 NA dimethyl(dipropyl)-lambda4-sulfane 71774044 InChI=1S/C8H20S/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3 OPMSGHPOQIQQRS-UHFFFAOYSA-N OPMSGHPOQIQQRS UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCS(C)(C)CCC 1.0 2.7
3dbe79671820 "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
computational-metabolomics
parents:
diff changeset
3 metfrag PrecursorIonMode=1 MetFragScoreWeights=1.0,1.0 SampleName=1_metfrag_result FragmentPeakMatchAbsoluteMassDeviation=0.001 NumberThreads=1 DatabaseSearchRelativeMassDeviation=10.0 PeakListPath=./temp/1_tmpspec.txt MetFragDatabaseType=PubChem FragmentPeakMatchRelativeMassDeviation=5.0 MetFragCandidateWriter=CSV MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore IsPositiveIonMode=True NeutralPrecursorMass=148.12786092 ResultsPath=./temp/ PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 1 720.852 3 1_metfrag_result [M+H]+ 149.13513692 NA NA 0.0 NA butyl-ethyl-dimethyl-lambda4-sulfane 90984195 InChI=1S/C8H20S/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3 HCGXHQGSWBNABQ-UHFFFAOYSA-N HCGXHQGSWBNABQ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCCS(C)(C)CC 1.0 2.5
3dbe79671820 "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
computational-metabolomics
parents:
diff changeset
4 metfrag PrecursorIonMode=1 MetFragScoreWeights=1.0,1.0 SampleName=1_metfrag_result FragmentPeakMatchAbsoluteMassDeviation=0.001 NumberThreads=1 DatabaseSearchRelativeMassDeviation=10.0 PeakListPath=./temp/1_tmpspec.txt MetFragDatabaseType=PubChem FragmentPeakMatchRelativeMassDeviation=5.0 MetFragCandidateWriter=CSV MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore IsPositiveIonMode=True NeutralPrecursorMass=148.12786092 ResultsPath=./temp/ PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 1 720.852 3 1_metfrag_result [M+H]+ 149.13513692 NA NA 0.0 NA trimethyl(3-methylbutyl)-lambda4-sulfane 118334050 InChI=1S/C8H20S/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 DFXVYXYADDYUJD-UHFFFAOYSA-N DFXVYXYADDYUJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3692650195260169 CC(C)CCS(C)(C)C 0.9971719904536216 2.6