{"id":"W3123776239","doi":"10.1039/d0cp06265k","title":"Modifying conformational distribution of chiral tetrahydro-2-furoic acid through its interaction with water: a rotational spectroscopic and theoretical investigation","year":2021,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"Alberta Hospital Edmonton; University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; University of Alberta; Compute Canada","keywords":"Chemistry; Distribution (mathematics); Computational chemistry; Mathematics","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":[0.00002760667,0.000284422,0.0003304482,0.000004594438,0.00009210363,0.00005608799,0.0001264078,0.0001358473,0.0002532838],"category_scores_gemma":[0.00006218004,0.0002343577,0.0001144082,0.0001325029,0.0004298169,0.0003040243,0.00008721198,0.0005167801,0.000005241244],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001047743,"about_ca_system_score_gemma":0.00008661299,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001507535,"about_ca_topic_score_gemma":5.894185e-8,"domain_scores_codex":[0.9985095,0.00001561715,0.0002995355,0.0004130409,0.0004573534,0.0003049475],"domain_scores_gemma":[0.9992616,0.00006515997,0.0001334874,0.0002297873,0.0001857758,0.000124154],"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":[0.00009695035,0.000131536,0.00006192545,0.000466722,0.00006532817,0.000005269369,0.0003831011,0.00009020822,0.9538442,0.04476309,0.000009869376,0.00008175059],"study_design_scores_gemma":[0.0006692681,0.0000173891,0.000023982,0.00009996449,0.00006714775,0.00003952756,0.00006908934,0.00818119,0.9209496,0.06961342,0.0000229778,0.0002464667],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9927609,0.00003729562,0.00263998,0.0001990671,0.00001586279,0.00005491591,0.0001018462,0.0000509867,0.004139138],"genre_scores_gemma":[0.9965211,0.000006608406,0.0004908139,0.00004459936,0.0004010416,0.00002066966,0.002456926,0.00002237093,0.00003594039],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03289467,"threshold_uncertainty_score":0.9556828,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007905591831723797,"score_gpt":0.2374113787119133,"score_spread":0.2295057868801895,"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."}}