{"id":"W2753550843","doi":"10.1021/acs.jpca.7b03903","title":"Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds","year":2017,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Natural Resources Canada; University of Alberta","funders":"Virtual Materials Group; ConocoPhillips; Natural Sciences and Engineering Research Council of Canada; Total; Shell; BP","keywords":"Intramolecular force; Chemistry; Raman spectroscopy; Molecule; Computational chemistry; Infrared spectroscopy; Infrared; Chemical physics; Sulfur; Organic chemistry; Physics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007366703,0.0001339135,0.00007294345,0.0002045003,0.0001013701,0.00009480237,0.0001551352,0.0001501158,0.001107777],"category_scores_gemma":[0.000113181,0.00007190112,0.00007024616,0.0001086407,0.000282306,0.000187274,0.0001387354,0.0001687911,0.00008299315],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005871493,"about_ca_system_score_gemma":0.00006654039,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002386689,"about_ca_topic_score_gemma":0.0004190133,"domain_scores_codex":[0.9999657,0.000004899663,0.000001401167,0.000007532462,0.00001504858,0.000005475292],"domain_scores_gemma":[0.9999621,0.00001731567,0.000007865557,0.000004204135,0.000005501012,0.00000301455],"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":[0.00006272408,0.0000187725,0.002500111,0.00006812669,0.00001046776,0.00006032691,0.00006615197,0.004729705,0.9841684,0.001420462,0.00003179245,0.006862959],"study_design_scores_gemma":[0.000008523198,0.0002209977,0.02263856,0.00001013263,0.00002547942,0.0001751977,0.0002281989,0.1010026,0.8732368,0.001624459,0.000810226,0.00001874831],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.994453,0.0001104457,0.004825074,0.00001488914,0.000002635981,0.000002112231,0.00002407731,0.0000144411,0.0005532127],"genre_scores_gemma":[0.9985772,0.00005802516,0.001173128,0.000002063847,9.141139e-7,0.0000020706,0.00002241639,0.000002765404,0.000161378],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001107777,"threshold_uncertainty_score":0.003705919,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009531110284922966,"score_gpt":0.2563952227587791,"score_spread":0.2468641124738561,"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."}}