{"id":"W2181737527","doi":"10.1139/v11-017","title":"Measurement and calculation of <sup>13</sup>C chemical shift tensors in α-glucose and α-glucose monohydrate","year":2011,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"Redeemer University","funders":"National Research Council Canada; Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Chemical shift; CASTEP; Solid-state nuclear magnetic resonance; Density functional theory; Quantum chemical; Nuclear magnetic resonance spectroscopy; Computational chemistry; Physical chemistry; Nuclear magnetic resonance; Molecule; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001808899,0.0001451799,0.0002430046,0.00006107907,0.00003835847,0.00001345132,0.0001529437,0.0001558652,0.0001236778],"category_scores_gemma":[0.00009608838,0.0001480566,0.00005149246,0.00009936966,0.0001571828,0.00009751014,0.00001789652,0.000277864,3.679939e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001574494,"about_ca_system_score_gemma":0.0002517355,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008244091,"about_ca_topic_score_gemma":0.0002951217,"domain_scores_codex":[0.9989977,0.000006314254,0.0004554746,0.0001659769,0.0001557574,0.0002187171],"domain_scores_gemma":[0.9989775,0.00001493873,0.0002451456,0.0001841375,0.000147826,0.000430403],"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":[0.00007142342,0.00007945344,0.02167719,0.0003433067,0.00005365123,0.00008810646,0.001871149,0.0002650454,0.9689782,0.00009386088,0.0001356314,0.006342968],"study_design_scores_gemma":[0.0005919893,0.00001296287,0.002446269,0.0002650424,0.00003079338,0.0001156913,0.000284417,0.0006831233,0.9929978,0.001651863,0.0007266919,0.0001934088],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.996243,0.001236048,0.0001607495,0.000101092,0.000002313915,0.00004341341,0.00001691521,0.000007403361,0.002189091],"genre_scores_gemma":[0.9987099,0.00009631571,0.001070127,0.0000204636,0.00004946595,0.000006536223,0.000003790646,0.00001703471,0.00002632333],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02401953,"threshold_uncertainty_score":0.6037574,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02160549040008366,"score_gpt":0.2272966601052875,"score_spread":0.2056911697052039,"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."}}