{"id":"W4383371683","doi":"10.1021/acsaom.3c00125","title":"Effect of (De-)protonation on the UV Spectra of Sodium Oleate: Experimental and Electronic Structure Investigation","year":2023,"lang":"en","type":"article","venue":"ACS Applied Optical Materials","topic":"Water Quality Monitoring and Analysis","field":"Environmental Science","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Protonation; Chemistry; Deprotonation; Aqueous solution; Absorbance; Reactivity (psychology); Hyperchromicity; Ultraviolet visible spectroscopy; Spectroscopy; HOMO/LUMO; Photochemistry; Analytical Chemistry (journal); Physical chemistry; Inorganic chemistry; Molecule; Organic chemistry; Ion; Chromatography","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":[0.0006335675,0.00009031744,0.0001600912,0.00002405813,0.00004965669,0.00002313059,0.00009647461,0.00005368084,0.0001372388],"category_scores_gemma":[0.00002924427,0.00005790845,0.00001660718,0.0001397484,0.0001747192,0.000027755,0.00006649909,0.00005003704,0.00002685505],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004795484,"about_ca_system_score_gemma":0.000004117023,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004800644,"about_ca_topic_score_gemma":2.513212e-7,"domain_scores_codex":[0.9992016,0.00009293649,0.0001772608,0.0001551651,0.0002064181,0.0001666418],"domain_scores_gemma":[0.9996536,0.0001168743,0.00006704612,0.0001294885,0.000002630673,0.0000303594],"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":[0.00005366083,0.000008875495,0.000364023,0.00002517544,0.00001081659,1.917529e-7,0.0001924983,0.00005089162,0.9925495,0.006592373,0.00002081679,0.0001311776],"study_design_scores_gemma":[0.0001593416,0.0001805448,0.005880625,0.00000916863,0.00001809246,4.10327e-7,0.00004381574,0.00001702018,0.9904693,0.003161274,0.000004772659,0.00005567869],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.99935,0.000002447081,0.000004194841,0.0001887001,0.00002536266,0.0002740393,0.000007023905,0.00002005981,0.0001281572],"genre_scores_gemma":[0.9998128,0.000002655067,0.0000487164,0.00001812209,0.00003819413,0.00004325396,0.00001271661,0.000007870427,0.00001563123],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005516601,"threshold_uncertainty_score":0.2361438,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008479765997143453,"score_gpt":0.2440637080054214,"score_spread":0.235583942008278,"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."}}