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diff test-data/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
parents 856b3761277d
children
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--- a/test-data/generic.tsv	Thu Jul 02 11:01:45 2020 -0400
+++ b/test-data/generic.tsv	Wed Feb 02 17:29:46 2022 +0000
@@ -1,7 +1,6 @@
-name	adduct	inchikey2D	inchi	molecularFormula	rank	score	name	smiles	xlogp	pubchemids	links
-MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	[M+H]+	HNJBEVLQSNELDL	InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)	C4H7NO	1	-149.0988	MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	C1CC(=NC1)O		12025;3956071;10419134;12197590;12197592;18999930;20030003;20589568;58329813;90472990;91343693;101225382;101796586;123509162	HMDB:(2039);KNApSAcK:(38233);Natural Products:(UNPD211738);CHEBI:(36592);HSDB:(616-45-5);Plantcyc:(CPD-19607)
-MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	[M+H]+	MWFMGBPGAXYFAR	InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3	C4H7NO	2	-169.83339	MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	CC(C)(C#N)O		6406;10486800;91131204	HMDB:(60427);Natural Products:(UNPD47968);CHEBI:(15348);HSDB:(75-86-5);KEGG:(C02659);Plantcyc:(2-HYDROXY-2-METHYLPROPANENITRILE)
-MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA	[M+H]+	RWRDLPDLKQPQOW	InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2	C4H9N	1	-136.14546	MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA	C1CCNC1		31268;3613359;11062297;12196044;12196046;12196049;12196050;18440991;20463768;53660610;57608708;57608709;57608710;57750053;60135501;90927493;91312985	HMDB:(31641);Natural Products:(UNPD154562);CHEBI:(33135 52145);HSDB:(123-75-1);Plantcyc:(PYRROLIDINE);Biocyc:(PYRROLIDINE)
-MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	C2H6OS	1	-75.82312	MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C		679;75151;10103116;12206145;12264368;18594457;20151975;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);Natural Products:(UNPD148866);CHEBI:(28262);Maconda:(CON00016);HSDB:(67-68-5);KEGG:(C11143);Plantcyc:(DMSO);Biocyc:(DOH-ISO-VAL DMSO)
-MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	C2H6OS	1	-86.79175	MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C		679;75151;10103116;12206145;12264368;18594457;20151975;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);Natural Products:(UNPD148866);CHEBI:(28262);Maconda:(CON00016);HSDB:(67-68-5);KEGG:(C11143);Plantcyc:(DMSO);Biocyc:(DOH-ISO-VAL DMSO)
-MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	C2H6OS	1	-75.67854	MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C		679;75151;10103116;12206145;12264368;18594457;20151975;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);Natural Products:(UNPD148866);CHEBI:(28262);Maconda:(CON00016);HSDB:(67-68-5);KEGG:(C11143);Plantcyc:(DMSO);Biocyc:(DOH-ISO-VAL DMSO)
+name	adduct	name	molecularFormula	adduct	most specific class	level 5	subclass	class	superclass	all classifications
+MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	[M+H]+	MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	C4H7NO	[M+H]+	Carbonyl compounds		Carbonyl compounds	Organooxygen compounds	Organic oxygen compounds	Organic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities
+MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA	[M+H]+	MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA	C4H9N	[M+H]+	Amines		Amines	Organonitrogen compounds	Organic nitrogen compounds	Organic compounds; Organonitrogen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities
+MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	C2H6OS	[M+H]+	Sulfoxides			Sulfoxides	Organosulfur compounds	Organic compounds; Organosulfur compounds; Sulfoxides; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
+MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	C2H6OS	[M+H]+	Sulfonyls			Sulfonyls	Organosulfur compounds	Organic compounds; Organosulfur compounds; Sulfonyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
+MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	C2H6OS	[M+H]+	Sulfoxides			Sulfoxides	Organosulfur compounds	Organic compounds; Organosulfur compounds; Sulfoxides; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities