{"id":"W1999103550","doi":"10.1021/ja065088g","title":"Investigation of Proton Transport Tautomerism in Clusters of Protonated Nucleic Acid Bases (Cytosine, Uracil, Thymine, and Adenine) and Ammonia by High-Pressure Mass Spectrometry and Ab Initio Calculations","year":2006,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"University of Waterloo","keywords":"Chemistry; Tautomer; Thymine; Uracil; Cytosine; Protonation; Nucleobase; Nucleic acid; Ab initio; Mass spectrometry; Ammonia; Computational chemistry; Proton; Guanine; Stereochemistry; Organic chemistry; DNA; Nucleotide; Biochemistry; Chromatography; Ion","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":[0.0002817398,0.000498648,0.0005417768,0.0003468263,0.0007546588,0.0003898909,0.000786225,0.0007106382,0.001748095],"category_scores_gemma":[0.0004882861,0.0004064785,0.000448269,0.000354331,0.0005286263,0.0006212246,0.0004749829,0.0004686722,0.0001517934],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008018647,"about_ca_system_score_gemma":0.0005353591,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003898887,"about_ca_topic_score_gemma":0.002734017,"domain_scores_codex":[0.9998616,0.00002348561,0.000003046282,0.00001598223,0.00006585778,0.00002988226],"domain_scores_gemma":[0.9998214,0.00008548744,0.0000210943,0.00001360974,0.00004048031,0.00001795862],"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":[0.0005636631,0.0002137156,0.006259105,0.0008997634,0.0002096649,0.001080823,0.0003856689,0.8292612,0.1160186,0.03171992,0.001131314,0.01225654],"study_design_scores_gemma":[0.00005406896,0.0001089359,0.002074354,0.00001015568,0.00001635046,0.00003980827,0.00006582141,0.9839535,0.0109715,0.00227168,0.0004212281,0.00001260183],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9834434,0.0003852738,0.01084038,0.0001415565,0.00002099352,0.00002805722,0.0001406769,0.00008602288,0.004913614],"genre_scores_gemma":[0.9936762,0.0002741229,0.005193507,0.00002186796,0.000009746475,0.00005861397,0.0001679601,0.0000235503,0.0005745397],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003898887,"threshold_uncertainty_score":0.007752419,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00556986357405498,"score_gpt":0.2191951935103115,"score_spread":0.2136253299362565,"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."}}