{"id":"W4398761922","doi":"10.1093/nar/gkae425","title":"GCMS-ID: a webserver for identifying compounds from gas chromatography mass spectrometry experiments","year":2024,"lang":"en","type":"article","venue":"Nucleic Acids Research","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation; University of Alberta; Genome Canada","keywords":"Metabolomics; Mass spectrometry; Gas chromatography–mass spectrometry; In silico; Kovats retention index; Identification (biology); Gas chromatography; Mass spectrum; Identifier; Web server; Computational biology; Chromatography; Biology; Chemistry; Computer science; Biochemistry; Botany; World Wide Web","routes":{"ca_aff":true,"ca_fund":true,"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":[0.002734152,0.005088854,0.00209631,0.005583493,0.0008615424,0.002388489,0.004826807,0.002216283,0.05835867],"category_scores_gemma":[0.005293806,0.001410288,0.001651214,0.003452898,0.0004878167,0.004395818,0.004094406,0.002446436,0.05173592],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001176148,"about_ca_system_score_gemma":0.001326531,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002477925,"about_ca_topic_score_gemma":0.003595343,"domain_scores_codex":[0.998697,0.0001355354,0.0001261479,0.0003189624,0.0006000965,0.0001221889],"domain_scores_gemma":[0.996615,0.001176947,0.000327431,0.0008212692,0.0006612634,0.0003981478],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.002128434,0.0003772143,0.006082423,0.002199018,0.000534463,0.0007236062,0.0002355774,0.003294346,0.02211286,0.003365378,0.8572153,0.1017314],"study_design_scores_gemma":[0.00134234,0.0004441471,0.02004474,0.0007656935,0.0003405767,0.001318253,0.0002636239,0.1054815,0.1109455,0.02164678,0.7365897,0.0008171679],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"software","genre_gemma":"software","genre_scores_codex":[0.005831827,0.001170891,0.04745549,0.0003807205,0.0002144336,0.0003478594,0.2626397,0.6711273,0.01083184],"genre_scores_gemma":[0.04720553,0.001706966,0.1348622,0.002460192,0.000273198,0.001865981,0.7190726,0.07808168,0.01447161],"genre_candidate":"software","genre_consensus":"software","teacher_disagreement_score":0.05835867,"threshold_uncertainty_score":0.1952292,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06541205673794893,"score_gpt":0.3736707878957607,"score_spread":0.3082587311578118,"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."}}