Mercurial > repos > tomnl > metfrag
diff test-data/metfrag_massbank.tabular @ 3:5ee936e570a7 draft
planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 5b5d5fdc81a1756000dc25d4aa672fec1ece732a
| author | tomnl |
|---|---|
| date | Tue, 25 Jun 2019 06:02:26 -0400 |
| parents | d040e27b6225 |
| children | eb581a101672 |
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--- a/test-data/metfrag_massbank.tabular Mon Jun 03 11:20:55 2019 -0400 +++ b/test-data/metfrag_massbank.tabular Tue Jun 25 06:02:26 2019 -0400 @@ -1,4 +1,4 @@ -"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" +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