{"id":"W2083427390","doi":"10.1002/chir.20338","title":"Stereochemical identification of (<i>R</i>)‐ and (<i>S</i>)‐ibuprofen using residual dipolar couplings, NMR, and modeling","year":2006,"lang":"en","type":"article","venue":"Chirality","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":41,"is_retracted":false,"has_abstract":true,"ca_institutions":"Women's Health Research Institute","funders":"","keywords":"Chemistry; Enantiomer; Conformational isomerism; Residual dipolar coupling; Crystal structure; Molecule; Dipole; Liquid crystal; Reagent; Crystallography; Stereochemistry; Computational chemistry; Nuclear magnetic resonance spectroscopy; 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":[0.0003616752,0.0003354801,0.0003144919,0.0005374674,0.0002721678,0.0007851697,0.0005826365,0.000342973,0.00110764],"category_scores_gemma":[0.0006557973,0.0002041393,0.0003397948,0.0002721001,0.0003508213,0.0007285438,0.0002043093,0.0004503538,0.0004737777],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006295801,"about_ca_system_score_gemma":0.0006250261,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001523229,"about_ca_topic_score_gemma":0.00217422,"domain_scores_codex":[0.9997887,0.00002912671,0.00001187205,0.00006390907,0.00008230312,0.00002403821],"domain_scores_gemma":[0.9996649,0.0000525129,0.0001315399,0.00003536285,0.00007919379,0.00003636456],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006168374,0.00006382338,0.002776001,0.0001318733,0.00002476614,0.0001697842,0.00005546477,0.006860688,0.9451971,0.003118777,0.0002259072,0.04075908],"study_design_scores_gemma":[0.00002395504,0.0001507401,0.001264238,0.000009810205,0.00002494657,0.0001688223,0.00005005913,0.02791614,0.9677407,0.0006549674,0.001976435,0.0000191939],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8758645,0.001748539,0.109594,0.0001901158,0.00007224823,0.0001294257,0.0008816434,0.0004065469,0.01111299],"genre_scores_gemma":[0.8960603,0.001350597,0.09960185,0.0001123405,0.00002295149,0.00009230505,0.0007461445,0.0001510808,0.001862356],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001523229,"threshold_uncertainty_score":0.004567921,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02077415507260438,"score_gpt":0.2766448291050477,"score_spread":0.2558706740324433,"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."}}