{"id":"W4313339843","doi":"10.1016/j.ssnmr.2022.101848","title":"A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose","year":2022,"lang":"en","type":"article","venue":"Solid State Nuclear Magnetic Resonance","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":13,"is_retracted":false,"has_abstract":false,"ca_institutions":"Redeemer University College","funders":"National Research Council Canada; Natural Sciences and Engineering Research Council of Canada; McMaster University","keywords":"Hydrogen bond; Chemical shift; Chemistry; Magic angle spinning; Solid-state nuclear magnetic resonance; Hydrogen; Nuclear magnetic resonance spectroscopy; Proton NMR; Crystallography; Physical chemistry; Nuclear magnetic resonance; Molecule; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001556486,0.0001635094,0.0003421489,0.00007724108,0.0001028468,0.000009740837,0.000233202,0.00002724534,0.0001218613],"category_scores_gemma":[0.00002271201,0.0001766204,0.00004725453,0.0003035857,0.0001075431,0.0000704121,0.0002900359,0.0002504777,0.000001147207],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000760772,"about_ca_system_score_gemma":0.00002071345,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001353561,"about_ca_topic_score_gemma":0.00002400108,"domain_scores_codex":[0.9984806,0.00002918457,0.0005733109,0.0003508476,0.0002896818,0.0002763596],"domain_scores_gemma":[0.9992293,0.00005025289,0.0002413058,0.0003757183,0.00004355259,0.0000598491],"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":[0.0007842859,0.00178458,0.008621315,0.0002178838,0.00002274599,0.0000339735,0.007724971,0.002996773,0.9419093,0.005874619,0.0001298821,0.02989968],"study_design_scores_gemma":[0.02131044,0.003875385,0.02735902,0.0004098878,0.0001451212,0.00007107748,0.01137998,0.418149,0.386272,0.09893262,0.02994611,0.002149446],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985403,0.00039291,0.00002049192,0.00005071018,0.000004500338,0.0003789806,0.00008719846,0.00005643129,0.0004684358],"genre_scores_gemma":[0.9989877,0.0001283555,0.0004380372,0.00002049332,0.000005546265,0.0001197088,0.00001476074,0.00004336018,0.0002420148],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5556374,"threshold_uncertainty_score":0.7202369,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01112645922553983,"score_gpt":0.2898174639506235,"score_spread":0.2786910047250836,"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."}}