{"id":"W2039035643","doi":"10.1021/ja802486q","title":"Application of Solid-State<sup>35</sup>Cl NMR to the Structural Characterization of Hydrochloride Pharmaceuticals and their Polymorphs","year":2008,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":137,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"","keywords":"Chemistry; Electric field gradient; NMR spectra database; Chemical shift; Ab initio; Nuclear magnetic resonance spectroscopy; Crystallography; Solid-state nuclear magnetic resonance; Ab initio quantum chemistry methods; Crystal structure; Chlorine; Spectral line; Computational chemistry; Physical chemistry; Analytical Chemistry (journal); Molecule; Nuclear magnetic resonance; Stereochemistry; 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":[0.0002401537,0.0001591905,0.0001630713,0.0002139275,0.0001726845,0.0003180623,0.000239132,0.0003305077,0.001073932],"category_scores_gemma":[0.000516275,0.0001009856,0.000142731,0.0001920817,0.0003432766,0.0002752083,0.0001800798,0.0002579761,0.0001909058],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000248693,"about_ca_system_score_gemma":0.0001925698,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008285875,"about_ca_topic_score_gemma":0.001249829,"domain_scores_codex":[0.9998568,0.00002784026,0.000008452932,0.00002490891,0.0000725167,0.000009525329],"domain_scores_gemma":[0.9997703,0.00008681648,0.00004560723,0.00002676252,0.00005737737,0.00001314548],"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":[0.00009050762,0.00000908931,0.0005478047,0.00008594822,0.000006817733,0.00004224083,0.00002731768,0.0006511217,0.9872987,0.0005509135,0.0001358623,0.01055365],"study_design_scores_gemma":[0.00001981026,0.0002686663,0.001983445,0.000009823921,0.00001536602,0.0002349017,0.00005419051,0.01290465,0.9809155,0.000414424,0.00316615,0.00001311066],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.940905,0.003057489,0.0470786,0.0004127453,0.00005433768,0.00008596622,0.0008246522,0.0002631891,0.007317935],"genre_scores_gemma":[0.9606821,0.001014298,0.03669673,0.0001141772,0.00001533625,0.00002558794,0.0005263939,0.00002396541,0.0009013766],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001073932,"threshold_uncertainty_score":0.00359267,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01191670088573451,"score_gpt":0.2897283710563417,"score_spread":0.2778116701706072,"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."}}