{"id":"W2939958892","doi":"10.1021/acsomega.9b00302","title":"Rapid Identification of Novel Psychoactive and Other Controlled Substances Using Low-Field <sup>1</sup>H NMR Spectroscopy","year":2019,"lang":"en","type":"article","venue":"ACS Omega","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":52,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Biotechnology and Biological Sciences Research Council; Natural Sciences and Engineering Research Council of Canada; Fonds de recherche du Québec – Nature et technologies; Manchester Metropolitan University","keywords":"Mass spectrometry; Analytical Chemistry (journal); Chemistry; Chromatography; Nuclear magnetic resonance spectroscopy; Gas chromatography–mass spectrometry; Organic chemistry","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":[0.001164883,0.0006754241,0.0006505452,0.002031914,0.0004822465,0.0009772307,0.0004717152,0.0005593573,0.002436546],"category_scores_gemma":[0.001670377,0.0003244696,0.0003986102,0.001088613,0.000541796,0.000701028,0.0005193257,0.0005935119,0.001697031],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003610332,"about_ca_system_score_gemma":0.0006648847,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0010481,"about_ca_topic_score_gemma":0.002177427,"domain_scores_codex":[0.9993095,0.00009819736,0.00004087947,0.0001655731,0.0003374509,0.00004836549],"domain_scores_gemma":[0.9988645,0.0004040228,0.0002471852,0.000101049,0.0003114875,0.00007176198],"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":[0.0006705821,0.0001764451,0.01058798,0.0002821842,0.00008857227,0.0002591298,0.0000839958,0.0008429235,0.8566753,0.0003983448,0.0006472196,0.1292874],"study_design_scores_gemma":[0.00005249691,0.001420435,0.04943817,0.00004137659,0.0001692885,0.00182151,0.0001952174,0.01915155,0.914805,0.000864953,0.0119433,0.00009678108],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7185236,0.009085231,0.2524397,0.0005751968,0.0001579682,0.001273123,0.006225007,0.002850327,0.008869877],"genre_scores_gemma":[0.6038944,0.003566532,0.3820475,0.0004685524,0.00007485349,0.0004624841,0.003171913,0.0001364114,0.006177202],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002436546,"threshold_uncertainty_score":0.008151054,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01373355282497293,"score_gpt":0.2721233839376023,"score_spread":0.2583898311126294,"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."}}