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diff test-data/RP022611_all_adducts.tabular @ 2:f151ee133612 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 07:41:53 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/RP022611_all_adducts.tabular	Tue Jul 14 07:41:53 2020 -0400
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+adduct	name	sample_name	CompoundName	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-	105.84456906313768	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