{"paper":{"title":"ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"q-bio.BM","authors_text":"Dennis G. Thomas, Douglas J. Baxter, Jamie R. Nunez, Joseph M. Brown, Justin G. Teeguarden, Kurt R. Glaesemann, Meg A Pirrung, Niranjan Govind, Ryan S. Renslow, Sean M. Colby, Thomas O. Metz","submitted_at":"2018-09-22T03:46:56Z","abstract_excerpt":"Comprehensive and confident identifications of metabolites and other chemicals in complex samples will revolutionize our understanding of the role these chemically diverse molecules play in biological systems. Despite recent advances, metabolomics studies still result in the detection of a disproportionate number of features than cannot be confidently assigned to a chemical structure. This inadequacy is driven by the single most significant limitation in metabolomics: the reliance on reference libraries constructed by analysis of authentic reference chemicals. To this end, we have developed th"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1809.08378","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"}