{"id":"W4387379889","doi":"10.1021/acsmeasuresciau.3c00039","title":"Screening of Indoor Transformation Products of Organophosphates and Organophosphites with an in Silico Spectral Database","year":2023,"lang":"en","type":"article","venue":"ACS Measurement Science Au","topic":"Pesticide Exposure and Toxicity","field":"Agricultural and Biological Sciences","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"In silico; Database; Transformation (genetics); Computer science; Environmental science; Chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001997278,0.00009301901,0.0001473606,0.0000563412,0.0001194743,0.00002385703,0.0002402666,0.00002306938,0.00001159317],"category_scores_gemma":[0.0002511042,0.00003850117,0.000009170891,0.002220048,0.000300026,0.000689506,0.00003558417,0.00005630139,0.000001284784],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003268347,"about_ca_system_score_gemma":0.00009713087,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007843615,"about_ca_topic_score_gemma":0.002223321,"domain_scores_codex":[0.9983547,0.00002748546,0.0002288709,0.0002625971,0.0008591283,0.000267264],"domain_scores_gemma":[0.9994646,0.00003744831,0.00009795604,0.00007440897,0.0002539382,0.00007168516],"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":[0.0000369133,0.00005518913,0.1261612,0.00001670587,0.000002217558,0.000001160099,0.0005356244,0.00001627431,0.8671448,0.00009741965,0.00000237807,0.005930068],"study_design_scores_gemma":[0.0001047624,0.0002819523,0.4461288,0.00004115867,0.000003713967,0.000001433307,0.0004124109,0.00005614199,0.552852,0.00005828636,0.000004428646,0.00005494364],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9992386,0.00004910858,0.000007008165,0.0003738612,0.00002270301,0.0002099805,0.00001225543,0.00002471903,0.00006180487],"genre_scores_gemma":[0.9996617,0.00001816204,0.0002658911,0.0000159703,0.00001955337,0.00000417704,0.00001175892,7.230084e-7,0.000002036915],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3199675,"threshold_uncertainty_score":0.1570032,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04322224320479495,"score_gpt":0.2347482379314646,"score_spread":0.1915259947266696,"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."}}