{"id":"W2317607496","doi":"10.1021/jp105170f","title":"Energetics and Structural Elucidation of Mechanisms for Gas Phase H/D Exchange of Protonated Peptides","year":2010,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Chemistry; Protonation; Tautomer; Density functional theory; Ab initio; Computational chemistry; Energetics; Basis set; Deuterium; Transition state; Hydrogen–deuterium exchange; Ab initio quantum chemistry methods; Amide; Molecule; Physical chemistry; Hydrogen; Ion; Stereochemistry; Thermodynamics; Atomic physics; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002544289,0.0003236672,0.0002002302,0.0003286585,0.0003830912,0.0002731687,0.0004298447,0.0004384935,0.001687335],"category_scores_gemma":[0.000288341,0.0001667472,0.0002050307,0.0001754077,0.0004572435,0.0004607899,0.0002139901,0.0003171832,0.0001448763],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004303411,"about_ca_system_score_gemma":0.0001754084,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000686194,"about_ca_topic_score_gemma":0.0006817007,"domain_scores_codex":[0.9999297,0.000009916121,0.000003336081,0.00001420952,0.00002734938,0.00001553895],"domain_scores_gemma":[0.9998875,0.00005090999,0.00002650491,0.000007560999,0.0000131146,0.00001445781],"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":[0.001324946,0.0001739689,0.02241059,0.0004467675,0.00006411662,0.001041349,0.0002305447,0.03478855,0.9186298,0.006430992,0.0004271658,0.01403118],"study_design_scores_gemma":[0.0001420772,0.0006323143,0.03194702,0.00002086644,0.00003795391,0.0006432305,0.0004083533,0.2053921,0.7548441,0.004062776,0.001816979,0.00005210453],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9942669,0.0003468765,0.003451937,0.00007492489,0.000009465448,0.00001629321,0.0001478595,0.0000278023,0.00165799],"genre_scores_gemma":[0.9981971,0.0001517254,0.001262274,0.000008629227,0.000001925519,0.00001018864,0.0001689755,0.000005118838,0.0001941157],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001687335,"threshold_uncertainty_score":0.005644739,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009763263522414982,"score_gpt":0.2871948938794515,"score_spread":0.2774316303570366,"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."}}