{"id":"W3099074835","doi":"10.1038/s41587-020-0700-3","title":"Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data","year":2020,"lang":"en","type":"article","venue":"Nature Biotechnology","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":162,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Pacific Northwest National Laboratory; Biological and Environmental Research; National Center for Advancing Translational Sciences; National Institute of Arthritis and Musculoskeletal and Skin Diseases; National Institute of General Medical Sciences; National Cancer Institute; National Institute on Alcohol Abuse and Alcoholism; NIHR Imperial Biomedical Research Centre; Rosetrees Trust; National Institutes of Health; Universiteit Gent; Fonds Wetenschappelijk Onderzoek; Consejo Nacional de Investigaciones Científicas y Técnicas; European Regional Development Fund; RUDN University; U.S. Department of Energy; European Commission; Azrieli Foundation; National Science Foundation; Imperial College London; US-UK Fulbright Commission; National Institute on Aging; National Institute for Health and Care Research; Netherlands eScience Center; Departamento Administrativo de Ciencia, Tecnología e Innovación (COLCIENCIAS); Battelle; Vlaamse regering; Gordon and Betty Moore Foundation; University of California, San Diego; Alfred P. Sloan Foundation","keywords":"Deconvolution; Workflow; Mass spectrometry; Fragmentation (computing); Computer science; Mass spectrometry imaging; Gas chromatography–mass spectrometry; Chromatography; Matrix decomposition; Chemistry; Analytical Chemistry (journal); Data mining; Algorithm; Physics; Database","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003233262,0.001257461,0.0006543504,0.004167008,0.0009534822,0.002005807,0.001321986,0.0006334731,0.002675832],"category_scores_gemma":[0.007131551,0.0006235416,0.0009871357,0.003670441,0.0006356357,0.002006587,0.001885266,0.00131826,0.001665882],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001190508,"about_ca_system_score_gemma":0.003051404,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004127466,"about_ca_topic_score_gemma":0.004722473,"domain_scores_codex":[0.9984847,0.00029335,0.000101132,0.0003670493,0.0005623539,0.0001913465],"domain_scores_gemma":[0.9972225,0.0007021721,0.0002819381,0.0008718478,0.0008033891,0.0001180703],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00131222,0.0006841397,0.01577627,0.0003573738,0.0004704797,0.0003585434,0.0004993646,0.03463158,0.4092204,0.02349055,0.00535751,0.5078416],"study_design_scores_gemma":[0.00002295071,0.0001087595,0.01273953,0.00003341628,0.00009692319,0.0004868578,0.0001671656,0.689741,0.268618,0.01821515,0.00967072,0.00009946582],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1006594,0.0004336125,0.8865007,0.0004131208,0.0001943182,0.0001561296,0.0007481101,0.007595228,0.003299413],"genre_scores_gemma":[0.4098913,0.0006150249,0.5815318,0.0001839582,0.0001429409,0.0002317418,0.0027079,0.001028267,0.003667049],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.004167008,"threshold_uncertainty_score":0.01709938,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009772762647586003,"score_gpt":0.2405821033468324,"score_spread":0.2308093406992464,"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."}}