Mercurial > repos > computational-metabolomics > sirius_csifingerid

diff test-data/annotation_generic.tsv @ 3:4cbfd3d0a4c4 draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit e4bc02f97a21da7556d1b76e5338ede3a9031fac"
author computational-metabolomics
date Wed, 02 Feb 2022 17:29:46 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/annotation_generic.tsv	Wed Feb 02 17:29:46 2022 +0000
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+name	adduct	rank	formulaRank	#adducts	#predictedFPs	ConfidenceScore	CSI:FingerIDScore	ZodiacScore	SiriusScore	molecularFormula	adduct	InChIkey2D	InChI	name	smiles	xlogp	pubchemids	links	dbflags	ionMass	retentionTimeInSeconds	id
+MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	[M+H]+	1	1	1	1	0.26604529106484975	-118.22506236976034	N/A	23.3452897589273	C4H7NO	[M+H]+	ABBZJHFBQXYTLU	InChI=1S/C4H7NO/c1-2-3-4(5)6/h2H,1,3H2,(H2,5,6)	MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	C=CCC(=O)N	-0.100000001	541483;11105303	COCONUT:(CNP0292806);Natural Products:(UNPD154526);PubChem:(541483 11105303);SuperNatural:(SN00312732);ZINC bio:(ZINC02525865);PubChem class - bio and metabolites;PubMed	19963970	86.0606307983398	NaN	0_unknown_
+MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA	[M+H]+	1	1	1	1	0.20971889099889915	-122.29555245689393	N/A	21.957862557474318	C4H9N	[M+H]+	IOXXVNYDGIXMIP	InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3	MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA	CNCC=C	0.400000006	69391;37888249	NORMAN:(NS00035152);PubChem class - safety and toxic;PubChem:(69391 37888249);PubMed	67371074	72.0815277099609	NaN	0_unknown_
+MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	1	1	1	1	0.8516968844490043	-30.428891568077617	N/A	19.249416937845428	C2H6OS	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C	-0.600000024	679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO)	252096366	79.0218658447266	NaN	0_unknown_
+MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	1	1	1	1	0.8955620660537568	-41.80129625695348	N/A	14.61674883848477	C2H6OS	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C	-0.600000024	679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO)	252096366	79.0218811035156	NaN	0_unknown_
+MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	1	1	1	1	0.8320051497664187	-29.61962034150095	N/A	27.955014068311474	C2H6OS	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C	-0.600000024	679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO)	252096366	79.0218887329102	NaN	0_unknown_