{"id":"W1983138512","doi":"10.1016/j.chemosphere.2007.06.006","title":"Theoretical studies of the conformations and 19F NMR spectra of linear and a branched perfluorooctanesulfonamide (PFOSAmide)","year":2007,"lang":"en","type":"article","venue":"Chemosphere","topic":"Per- and polyfluoroalkyl substances research","field":"Environmental Science","cited_by":24,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Guelph","funders":"","keywords":"Conformational isomerism; Chemistry; Computational chemistry; Chemical shift; Molecule; NMR spectra database; Spectral line; Fluorine-19 NMR; Nuclear magnetic resonance spectroscopy; Stereochemistry; Organic chemistry; Physical chemistry; Physics","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":[0.0002083087,0.0003336654,0.000173057,0.000368124,0.0005340386,0.0002078042,0.0004974735,0.0003795114,0.007611825],"category_scores_gemma":[0.0004763326,0.0001343325,0.0002358633,0.0002242487,0.000484076,0.0004275516,0.0001495603,0.0002644037,0.0002880418],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006180742,"about_ca_system_score_gemma":0.0003970912,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002693805,"about_ca_topic_score_gemma":0.002372213,"domain_scores_codex":[0.9999465,0.000007573548,0.000001197385,0.000008797802,0.00001516313,0.00002085867],"domain_scores_gemma":[0.9998296,0.00007144941,0.00003031857,0.00001340928,0.00003184008,0.00002338766],"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":[0.0007236347,0.0003547056,0.007645515,0.0004595028,0.00005379507,0.0008010203,0.0005787371,0.5781616,0.2259561,0.1608893,0.001986392,0.02238963],"study_design_scores_gemma":[0.00005707789,0.0002750118,0.004728443,0.00002467854,0.00002201487,0.0001443176,0.0003596913,0.9592401,0.02315174,0.009555868,0.002411837,0.00002912366],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9734094,0.0003664922,0.009640239,0.0002347891,0.00001866308,0.00002600737,0.0002028213,0.00004089544,0.01606081],"genre_scores_gemma":[0.9966521,0.0001817214,0.001790396,0.0000271746,0.000006820128,0.00002048982,0.0001423138,0.000009230414,0.001169973],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007611825,"threshold_uncertainty_score":0.02546406,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01470187520044037,"score_gpt":0.2880384800680903,"score_spread":0.2733366048676499,"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."}}