{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001148216,0.001245699,0.0007728125,0.001818606,0.0003609635,0.0008805278,0.0008119781,0.0006273513,0.003306884],"category_scores_gemma":[0.001911775,0.0004800375,0.001085734,0.0008465343,0.0002183699,0.0007408459,0.0006912104,0.0004546616,0.001778328],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003679216,"about_ca_system_score_gemma":0.0007148056,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001451708,"about_ca_topic_score_gemma":0.002930703,"domain_scores_codex":[0.9994036,0.00009716258,0.0000596902,0.0002140732,0.0001848854,0.00004058168],"domain_scores_gemma":[0.9990752,0.00034737,0.0002132378,0.0001349562,0.0001891822,0.00004015414],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.002296943,0.0006883348,0.06109079,0.001825241,0.001054061,0.001308425,0.0002352855,0.06370946,0.7606007,0.001201316,0.008234311,0.09775504],"study_design_scores_gemma":[0.0001251579,0.0009008128,0.0413913,0.00007292173,0.0006066391,0.001147142,0.000205164,0.2582834,0.6723654,0.001127901,0.02361582,0.0001582555],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7168972,0.001062114,0.2099861,0.0002525115,0.00006249268,0.0004427739,0.04300065,0.022908,0.00538826],"genre_scores_gemma":[0.642094,0.001206181,0.2756202,0.0002596139,0.00002630932,0.0004495644,0.07561323,0.001771034,0.002959907],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003306884,"threshold_uncertainty_score":0.01106268,"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."}}