{"id":"W2077488126","doi":"10.1021/ac400099b","title":"MyCompoundID: Using an Evidence-Based Metabolome Library for Metabolite Identification","year":2013,"lang":"en","type":"article","venue":"Analytical Chemistry","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":234,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Metabolome; Metabolomics; Metabolite; Chemistry; Identification (biology); Urine; Mass spectrometry; KEGG; Chromatography; Computational biology; Biochemistry; Biology; Transcriptome","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001434438,0.00145609,0.001358708,0.005834756,0.000554393,0.001670003,0.001168594,0.0008487154,0.005722016],"category_scores_gemma":[0.003965499,0.0005071123,0.001229823,0.003061689,0.000300688,0.001500546,0.001585516,0.0007847838,0.002960206],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003852103,"about_ca_system_score_gemma":0.0008858956,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004578915,"about_ca_topic_score_gemma":0.0009623478,"domain_scores_codex":[0.999208,0.0001849499,0.00008085059,0.0001839876,0.0002944693,0.00004772865],"domain_scores_gemma":[0.9980633,0.001029519,0.0002596248,0.0002258651,0.0002868182,0.0001348415],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.003281686,0.0007169875,0.01606057,0.0051775,0.001139236,0.002492783,0.0001660709,0.009714196,0.5149938,0.002744363,0.01335163,0.4301611],"study_design_scores_gemma":[0.0006267491,0.00204533,0.03540175,0.0006055688,0.001204111,0.006052096,0.0001801881,0.144052,0.6814047,0.009264337,0.1187163,0.0004467701],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1593391,0.005056995,0.6183193,0.0009726649,0.0001691372,0.001299338,0.1192796,0.08435312,0.01121078],"genre_scores_gemma":[0.1534079,0.002343458,0.7371668,0.0004945899,0.00008087086,0.00104937,0.1010412,0.001697528,0.002718267],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005834756,"threshold_uncertainty_score":0.01914203,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04315269006236453,"score_gpt":0.2990633695909473,"score_spread":0.2559106795285827,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}