{"id":"W1969919210","doi":"10.1021/jp0255379","title":"Trends in the Carbonyl Core (C 1S, O 1S) → π*<sub>C=O</sub> Transition in the Near-Edge X-ray Absorption Fine Structure Spectra of Organic Molecules","year":2002,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"X-ray Spectroscopy and Fluorescence Analysis","field":"Physics and Astronomy","cited_by":294,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"","keywords":"XANES; Absorption (acoustics); Absorption spectroscopy; Chemistry; Spectroscopy; Molecule; Spectral line; Ab initio; Molecular orbital; Analytical Chemistry (journal); Crystallography; Physical chemistry; Materials science; Organic chemistry; Physics","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":[],"consensus_categories":[],"category_scores_codex":[0.0002635018,0.0001837772,0.00030769,0.00003814159,0.00008000655,0.00003705964,0.0005061663,0.00004672602,0.0002231444],"category_scores_gemma":[0.000006777952,0.00009649026,0.0002574259,0.0006564556,0.0001471761,0.0001016068,0.00001309736,0.0007216058,0.000002668538],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003867731,"about_ca_system_score_gemma":0.00002151795,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002610523,"about_ca_topic_score_gemma":0.00001535629,"domain_scores_codex":[0.9988312,0.0001134896,0.0003356999,0.000120909,0.0003827344,0.0002159501],"domain_scores_gemma":[0.9992345,0.0001136282,0.0002803204,0.0002869478,0.00005052093,0.00003409343],"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":[0.00004906936,0.0003294083,0.0003266299,0.00001334517,0.00005737234,0.00000620186,0.004488761,0.001978696,0.9911693,0.0001589599,0.000144271,0.001277922],"study_design_scores_gemma":[0.0009782438,0.0001770329,0.01103053,0.00009131346,0.0003851659,0.00001851838,0.002552664,0.01408229,0.9665496,0.003886689,0.00002519491,0.0002227483],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9982401,0.00009838655,0.0001893646,0.0009534433,0.00001224924,0.0000550155,0.00001988932,0.000002608224,0.0004289525],"genre_scores_gemma":[0.9993052,0.00001349104,0.00001398817,0.00003870637,0.0005900795,0.00000172071,0.00001787892,0.00001104651,0.000007892097],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02461975,"threshold_uncertainty_score":0.3934759,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00794191029906966,"score_gpt":0.2242623882080273,"score_spread":0.2163204779089576,"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."}}