{"id":"W4413444941","doi":"10.1016/j.dyepig.2025.113161","title":"Orientation of nitration in bay-region of benzothioxanthene imide: A streamlined pathway to N- and S-annulated derivatives","year":2025,"lang":"en","type":"article","venue":"Dyes and Pigments","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"H2020 Marie Skłodowska-Curie Actions; Centre National de la Recherche Scientifique; Narodowe Centrum Nauki; Conseil National de la Recherche Scientifique; Agence Nationale de la Recherche; University of Calgary","keywords":"Nitration; Imide; Orientation (vector space); Chemistry; Bay; Stereochemistry; Organic chemistry; Geology; Geometry; Mathematics; Oceanography","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":[0.00004134727,0.00006666401,0.0001223987,0.00006197007,0.00001491594,0.000006285191,0.0000279138,0.00005643184,0.00002299596],"category_scores_gemma":[0.00007321624,0.00006431223,0.0000131859,0.0001363086,0.00001848683,0.00005650122,0.00002518952,0.0000388048,1.627326e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001916294,"about_ca_system_score_gemma":0.00001448412,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00008861638,"about_ca_topic_score_gemma":0.00002467735,"domain_scores_codex":[0.9995045,0.00000852073,0.0002118394,0.000133923,0.00007780655,0.00006339307],"domain_scores_gemma":[0.9997176,0.00005658442,0.00008001642,0.00007347575,0.00004447191,0.00002787352],"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":[0.0001119519,0.00007009337,0.02529619,0.0001252003,0.00001594035,6.961114e-7,0.0005138375,0.000007718514,0.9644392,0.0008141269,0.000005354957,0.008599713],"study_design_scores_gemma":[0.0006188928,0.00002467311,0.01454512,0.0001875923,0.000009584226,5.595347e-7,0.0004171412,0.0003276831,0.9823741,0.001374884,0.00006873097,0.00005104459],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985058,0.0000542565,0.0007877563,0.00006345476,0.00001954754,0.00007332447,0.00001339511,0.000007605364,0.0004748906],"genre_scores_gemma":[0.999393,0.00005530176,0.0003473504,0.0000238781,0.000004954986,0.000007854616,0.00002995755,0.000003850314,0.0001338644],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01793491,"threshold_uncertainty_score":0.2622576,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0101045885922256,"score_gpt":0.2626977899933533,"score_spread":0.2525932014011277,"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."}}