Mercurial > repos > tomnl > metfrag
diff test-data/RP022611.tabular @ 8:9a3019c609d9 draft
planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit febaaca439248736775db9ad0a857e30463d10aa
| author | tomnl |
|---|---|
| date | Fri, 13 Sep 2019 08:27:59 -0400 |
| parents | c53ed894d736 |
| children |
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--- a/test-data/RP022611.tabular Thu Sep 05 06:48:28 2019 -0400 +++ b/test-data/RP022611.tabular Fri Sep 13 08:27:59 2019 -0400 @@ -1,2 +1,2 @@ -name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score -D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0 +adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0