{"id":"W2043872854","doi":"10.1021/cg070291o","title":"The Structure of Two Anhydrous Polymorphs of Caffeine from Single-Crystal Diffraction and Ultrahigh-Field Solid-State <sup>13</sup>C NMR Spectroscopy","year":2007,"lang":"en","type":"article","venue":"Crystal Growth & Design","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":103,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada; Steacie Institute for Molecular Sciences","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Anhydrous; Crystallography; Chemistry; Diffraction; Nuclear magnetic resonance spectroscopy; Crystal structure; Single crystal; NMR spectra database; Spectroscopy; Nuclear magnetic resonance crystallography; Solid-state nuclear magnetic resonance; Crystal (programming language); Powder diffraction; X-ray crystallography; Spectral line; Stereochemistry; Nuclear magnetic resonance; Fluorine-19 NMR; 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":[0.00008953972,0.0002173255,0.000207402,0.0003643738,0.0003599212,0.0003962098,0.0003246274,0.0003703741,0.0007852359],"category_scores_gemma":[0.0002974164,0.0002078038,0.0001590496,0.0004282711,0.0004485653,0.0004415187,0.0002115694,0.0002765188,0.0001132102],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002621453,"about_ca_system_score_gemma":0.0002630532,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00182155,"about_ca_topic_score_gemma":0.00295993,"domain_scores_codex":[0.9998922,0.000009399223,0.00001177345,0.00003000947,0.00004745147,0.000009120279],"domain_scores_gemma":[0.9998176,0.00002386671,0.00007666026,0.00001980232,0.00004179935,0.00002034102],"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":[0.0001367557,0.00001195265,0.0009542215,0.0001491296,0.000008876256,0.0002086655,0.0001591964,0.0001642027,0.9919332,0.0004228731,0.0001495296,0.005701366],"study_design_scores_gemma":[0.00004449894,0.0002457869,0.02844103,0.00003088961,0.00006434989,0.001724998,0.0004949103,0.003790721,0.9525476,0.0006135934,0.01195492,0.00004671533],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.991703,0.001573901,0.003702381,0.0001546136,0.00001719676,0.000022018,0.0005600089,0.00004779034,0.002219098],"genre_scores_gemma":[0.9814246,0.001284994,0.0142569,0.00006598845,0.00002145474,0.00003194336,0.001649751,0.00003150431,0.001232945],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00182155,"threshold_uncertainty_score":0.003621936,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01030753809861399,"score_gpt":0.2595998525959396,"score_spread":0.2492923144973256,"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."}}