{"id":"W4324020249","doi":"10.1021/acs.jpca.2c08647","title":"Sulfur X-ray Absorption and Emission Spectroscopy of Organic Sulfones","year":2023,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Analytical chemistry methods development","field":"Chemistry","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; University of Saskatchewan; Chevron","keywords":"Chemistry; Sulfur; Absorption spectroscopy; X-ray absorption spectroscopy; Spectroscopy; Sulfonyl; Substituent; Emission spectrum; Sulfone; Spectral line; Moiety; Absorption (acoustics); Density functional theory; Ab initio; Photochemistry; Computational chemistry; Organic chemistry; Materials science","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":[0.0005626706,0.000195015,0.0004013554,0.00002014223,0.00006666235,0.0000151957,0.0003662183,0.00009721208,0.0003833834],"category_scores_gemma":[0.0004564195,0.0001305921,0.000142422,0.000308553,0.0002002731,0.00006745812,0.0001455078,0.0004605085,0.00001011857],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007433758,"about_ca_system_score_gemma":0.00009912109,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001207897,"about_ca_topic_score_gemma":5.378638e-8,"domain_scores_codex":[0.9986086,0.00003173366,0.0004796293,0.0001505192,0.0004827767,0.0002466819],"domain_scores_gemma":[0.9984372,0.0005268338,0.0004390312,0.0002690169,0.0001596055,0.0001683248],"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":[0.0001264951,0.00008610996,0.0001237101,0.0003547654,0.00007333705,0.00001081604,0.0003121045,0.00005370586,0.9983721,0.000005640023,0.0002538215,0.0002273288],"study_design_scores_gemma":[0.0003925951,0.00002566039,0.0002717278,0.0001612376,0.0001159797,0.00005769105,0.0004506001,0.0009764448,0.9957559,0.001401038,0.0002542641,0.0001368669],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967043,0.00009271373,0.0008582962,0.0003749147,0.0000123198,0.00002108521,0.000005061362,0.00002974725,0.001901577],"genre_scores_gemma":[0.9976023,0.0001375386,0.000385369,0.00001151293,0.0004534962,9.674876e-7,0.000005208349,0.0000235198,0.001380131],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002616271,"threshold_uncertainty_score":0.5325391,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01697128939477603,"score_gpt":0.2858843523103001,"score_spread":0.268913062915524,"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."}}