{"id":"W2027484732","doi":"10.1021/jp9078037","title":"Predictions of the Fluorine NMR Chemical Shifts of Perfluorinated Carboxylic Acids, C<sub><i>n</i></sub>F<sub>2<i>n</i>+1</sub>COOH (<i>n</i> = 6−8)","year":2009,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Per- and polyfluoroalkyl substances research","field":"Environmental Science","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemical shift; Chemistry; Steric effects; Fluorine; Computational chemistry; Carbon-13 NMR; Molecule; Stereochemistry; Crystallography; Organic chemistry; Physical chemistry","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":[0.0002481657,0.0004281821,0.0001804984,0.0002174076,0.000250769,0.0001914642,0.0003105738,0.0005151893,0.001563972],"category_scores_gemma":[0.0006884453,0.0001689972,0.0003262952,0.0001673748,0.0002087099,0.0003730397,0.00009034963,0.0002249955,0.0003917494],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004407417,"about_ca_system_score_gemma":0.0008166879,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008836833,"about_ca_topic_score_gemma":0.008430331,"domain_scores_codex":[0.9999309,0.00001396072,0.000001738841,0.00001250427,0.00002376978,0.0000172189],"domain_scores_gemma":[0.9997854,0.0001160705,0.00002122127,0.000007775318,0.00005336496,0.0000162338],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001549971,0.00004768653,0.005615892,0.0001282195,0.00001303509,0.0002098898,0.00004989234,0.952545,0.02762044,0.001906358,0.0008347259,0.01087375],"study_design_scores_gemma":[0.00001761161,0.00006795888,0.002279748,0.000009724578,0.00000940694,0.00003550589,0.00004211453,0.9836908,0.01221582,0.0009183033,0.0007005614,0.0000125296],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9444911,0.0003743359,0.04307779,0.0001954131,0.00003521988,0.00003612803,0.001132713,0.000252193,0.0104051],"genre_scores_gemma":[0.9877189,0.000184659,0.0102977,0.00002869687,0.000007347256,0.00002886231,0.0006442633,0.00003475588,0.001054917],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008836833,"threshold_uncertainty_score":0.01757079,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007117634606692915,"score_gpt":0.2244195944684784,"score_spread":0.2173019598617855,"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."}}