{"id":"W1985468468","doi":"10.1021/jp0609378","title":"Why <i>tert</i>-Butyl Alcohol Associates in Aqueous Solution but Trimethylamine-<i>N</i>-oxide Does Not","year":2006,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":81,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Trimethylamine N-oxide; Aqueous solution; Chemistry; Hydrogen bond; Trimethylamine; Alcohol; Oxide; Molecule; tert-Butyl alcohol; Inorganic chemistry; Computational chemistry; Physical chemistry; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001691228,0.0002798428,0.0003099559,0.0002107952,0.0003961156,0.0008104403,0.0003095055,0.0004770001,0.001386972],"category_scores_gemma":[0.0004733638,0.0003614663,0.0003824414,0.0001520393,0.0005329966,0.0008808458,0.000283803,0.0004393866,0.0008601074],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002650447,"about_ca_system_score_gemma":0.0002762867,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001516553,"about_ca_topic_score_gemma":0.001086542,"domain_scores_codex":[0.9997947,0.00001946286,0.000009371116,0.00007574013,0.00004304953,0.00005771948],"domain_scores_gemma":[0.9997734,0.00003323178,0.00007737719,0.00002449694,0.00003672241,0.00005472217],"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":[0.00008819399,0.0000372544,0.003635238,0.0001198119,0.00004687791,0.0002293533,0.0002081225,0.002020292,0.9881368,0.001538613,0.0003709331,0.003568508],"study_design_scores_gemma":[0.00003808231,0.0002313112,0.00738758,0.00004321469,0.00008243182,0.0004238093,0.0005518184,0.01765529,0.9658411,0.002937465,0.004766624,0.00004134336],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9849727,0.0009947186,0.008145122,0.001064777,0.0001257264,0.00003223116,0.0001211082,0.0001818776,0.004361668],"genre_scores_gemma":[0.9958947,0.0006172676,0.001522192,0.0001215569,0.00001383444,0.00001870315,0.00009444688,0.0000377662,0.001679583],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001516553,"threshold_uncertainty_score":0.004639864,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007448018257050079,"score_gpt":0.244294620343943,"score_spread":0.2368466020868929,"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."}}