{"id":"W4415424563","doi":"10.1016/j.forc.2025.100705","title":"Spectral trends in DART-MS data obtained from the NIST DART-MS forensics database: A resource for unknown compound classification","year":2025,"lang":"en","type":"article","venue":"Forensic Chemistry","topic":"Forensic Toxicology and Drug Analysis","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"Trent University","funders":"","keywords":"NIST; Resource (disambiguation); Exploratory analysis; Class (philosophy); Spectral analysis; Mass spectrometry","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.001295554,0.0004881449,0.0006492271,0.000124259,0.0006577673,0.00007793996,0.0014475,0.0007117294,0.001062906],"category_scores_gemma":[0.0004083064,0.0004196716,0.0002388555,0.0009534805,0.001301055,0.0001791931,0.000514308,0.001374249,0.00002550609],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002314334,"about_ca_system_score_gemma":0.000283023,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002181034,"about_ca_topic_score_gemma":0.002228066,"domain_scores_codex":[0.996651,0.0002750714,0.0008401105,0.001176881,0.0002464396,0.0008104877],"domain_scores_gemma":[0.9956234,0.001786208,0.000321548,0.001963113,0.0001191417,0.0001866312],"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":[0.00206191,0.0005960249,0.01215202,0.0001521033,0.001240187,0.00006872494,0.0006100319,0.0004021698,0.04390367,0.008049604,0.8780395,0.05272406],"study_design_scores_gemma":[0.005819946,0.00005796568,0.00780034,0.00010657,0.001435966,0.00002694424,0.001027572,0.06643382,0.05641151,0.00673722,0.8534144,0.0007277204],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8471001,0.003367923,0.004375461,0.03881542,0.002992833,0.001554974,0.01298019,0.0005270845,0.08828595],"genre_scores_gemma":[0.9575716,0.00007096581,0.001607944,0.003311612,0.001038227,0.0001150767,0.02762536,0.00004940611,0.008609759],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1104715,"threshold_uncertainty_score":0.9998503,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1078045314650766,"score_gpt":0.4119075276988771,"score_spread":0.3041029962338005,"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."}}