{"id":"W2560689651","doi":"10.1063/1.4968651","title":"New twist in the theories on the secondary structure dependence and hydration effect of the vibrational properties of peptides","year":2016,"lang":"en","type":"article","venue":"AIP conference proceedings","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Alberta Machine Intelligence Institute","keywords":"Chemistry; Molecular vibration; Amide; Polarization (electrochemistry); Scalar (mathematics); Protein secondary structure; Twist; Infrared spectroscopy; Chemical physics; Computational chemistry; Molecular physics; Crystallography; Molecule; Physical chemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003538431,0.0007444073,0.001207812,0.001262496,0.0005434668,0.002035816,0.001799844,0.001341903,0.003472033],"category_scores_gemma":[0.004166782,0.0004231312,0.0009808266,0.0005134839,0.005766331,0.005994121,0.001554638,0.004351929,0.0006225054],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005533282,"about_ca_system_score_gemma":0.0005541333,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002447772,"about_ca_topic_score_gemma":0.0002584661,"domain_scores_codex":[0.9988719,0.0003163941,0.00007863611,0.0002719963,0.0003815928,0.00007954364],"domain_scores_gemma":[0.9964175,0.002218585,0.0002229717,0.0006298884,0.0003667293,0.0001443168],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001362864,0.0001490656,0.001074876,0.0007136508,0.00007520895,0.0005233375,0.001044734,0.007815137,0.01951275,0.9329643,0.002575009,0.03341561],"study_design_scores_gemma":[0.00001931448,0.0001992311,0.001122326,0.00008852335,0.00002055537,0.0002624209,0.0001658542,0.01214806,0.003122588,0.9654903,0.01728123,0.0000795722],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1649593,0.03063842,0.6705232,0.0495769,0.005468503,0.00005618165,0.0004736335,0.0007628025,0.07754099],"genre_scores_gemma":[0.8359775,0.02600902,0.1022357,0.008971324,0.009514081,0.0001772871,0.0002858657,0.0005627485,0.01626636],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003538431,"threshold_uncertainty_score":0.01871324,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00909768999589906,"score_gpt":0.2163439335658913,"score_spread":0.2072462435699923,"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."}}