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view test-data/metfrag_msp.tabular @ 3:5ee936e570a7 draft

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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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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