{"id":"W2131799198","doi":"10.1016/j.carres.2013.03.030","title":"Comparison between DFT- and NMR-based conformational analysis of methyl galactofuranosides","year":2013,"lang":"en","type":"article","venue":"Carbohydrate Research","topic":"Carbohydrate Chemistry and Synthesis","field":"Chemistry","cited_by":29,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta; Alberta Glycomics Centre","funders":"Alberta Glycomics Centre; Alberta Innovates - Health Solutions","keywords":"Chemistry; Conformational isomerism; Solvation; Ring (chemistry); Nuclear magnetic resonance spectroscopy; Density functional theory; Computational chemistry; Proton NMR; Aqueous solution; Implicit solvation; Spectroscopy; Chemical shift; Molecular model; Crystallography; Stereochemistry; Molecule; Physical chemistry; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001984024,0.0004220956,0.0004254231,0.0004849496,0.0003631167,0.000263689,0.0005254406,0.000335527,0.005936002],"category_scores_gemma":[0.000398862,0.0001342359,0.0003527015,0.0004067377,0.0002657039,0.000362906,0.0002359769,0.0002892571,0.0003661898],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004147826,"about_ca_system_score_gemma":0.0004148465,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004191476,"about_ca_topic_score_gemma":0.00764477,"domain_scores_codex":[0.9999276,0.00001514933,0.000002304278,0.000007757567,0.00001975531,0.00002739281],"domain_scores_gemma":[0.9998509,0.00007073537,0.0000139278,0.00002069356,0.00002872387,0.00001501812],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001873222,0.0003696012,0.007002,0.0009464165,0.0001444435,0.0008603392,0.0002145806,0.7885764,0.1227518,0.03226053,0.00195888,0.04304193],"study_design_scores_gemma":[0.00006516826,0.0003204878,0.005700703,0.00005425026,0.0000485966,0.00007552603,0.0001490249,0.9667154,0.0218142,0.004004943,0.001013724,0.0000379612],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9730896,0.0008788536,0.008251579,0.0001607033,0.0000240601,0.00002604613,0.0006058896,0.0001248056,0.01683845],"genre_scores_gemma":[0.9973647,0.0002997396,0.001414942,0.00003004217,0.000007196134,0.00001960144,0.0002933419,0.00001435777,0.0005560195],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005936002,"threshold_uncertainty_score":0.01985788,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.09883430129266751,"score_gpt":0.3782291178002959,"score_spread":0.2793948165076284,"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."}}