Mercurial > repos > computational-metabolomics > sirius_csifingerid

annotate test-data/cf_annotation_generic_msp_result.tsv @ 4:8fb51147d15e draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit fdeefc696443bc3aadf08d4df7226cb6f91d0388"
author computational-metabolomics
date Fri, 04 Feb 2022 10:09:40 +0000
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8fb51147d15e "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit fdeefc696443bc3aadf08d4df7226cb6f91d0388"
computational-metabolomics
parents:
diff changeset
1 name adduct rank formulaRank #adducts #predictedFPs ConfidenceScore CSI:FingerIDScore ZodiacScore SiriusScore molecularFormula adduct InChIkey2D InChI name smiles xlogp pubchemids links dbflags ionMass retentionTimeInSeconds id
8fb51147d15e "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit fdeefc696443bc3aadf08d4df7226cb6f91d0388"
computational-metabolomics
parents:
diff changeset
2 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_
8fb51147d15e "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit fdeefc696443bc3aadf08d4df7226cb6f91d0388"
computational-metabolomics
parents:
diff changeset
3 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_
8fb51147d15e "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit fdeefc696443bc3aadf08d4df7226cb6f91d0388"
computational-metabolomics
parents:
diff changeset
4 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_