{"paper":{"title":"iMet: A computational tool for structural annotation of unknown metabolites from tandem mass spectra","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["q-bio.MN"],"primary_cat":"q-bio.QM","authors_text":"(2) Centre for Omic Sciences, 3), 3) ((1) Departament d'Enginyeria Qu\\'imica, (3) Metabolomics Platform, 5), (5) Instituci\\'o Catalana de Recerca i Estudis Avan\\c{c}ats (ICREA), Antoni Aguilar-Mogas (1), Associated Metabolic Disorders (CIBERDEM), Barcelona, CA, La Jolla, Madrid, Marta Sales-Pardo (1), Mass Spectrometry, Miriam Navarro (2, Oscar Yanes (2, Ralf Tautenhahn (4), Reus, Roger Guimer\\`a (1, Spain, Spain), Spain (4) Scripps Center for Metabolomics, Spanish Biomedical Research Center in Diabetes, Tarragona, The Scripps Research Institute, Universitat Rovira i Virgili, USA","submitted_at":"2016-07-14T13:25:22Z","abstract_excerpt":"Untargeted metabolomic studies are revealing large numbers of naturally occurring metabolites that cannot be characterized because their chemical structures and MS/MS spectra are not available in databases. Here we present iMet, a computational tool based on experimental tandem mass spectrometry that could potentially allow the annotation of metabolites not discovered previously. iMet uses MS/MS spectra to identify metabolites structurally similar to an unknown metabolite, and gives a net atomic addition or removal that converts the known metabolite into the unknown one. We validate the algori"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1607.04122","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}