{"id":"W2786350611","doi":"10.1139/cjc-2017-0644","title":"pH-related fluorescence quenching mechanism of pterin derivatives and the effects of 6-site substituents","year":2018,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Pterin; Fluorescence; Photochemistry; Density functional theory; Substituent; Quenching (fluorescence); Hydrogen bond; Excited state; Time-dependent density functional theory; Stereochemistry; Molecule; Computational chemistry; Organic chemistry; Enzyme","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001798179,0.0001612007,0.000358416,0.00002694183,0.0001240296,0.00001526875,0.0003107268,0.0001099214,0.0001543728],"category_scores_gemma":[0.0003247194,0.0001260654,0.0001061751,0.0001029138,0.0008846467,0.00007229677,0.00001860266,0.0003015586,3.962947e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004980188,"about_ca_system_score_gemma":0.0003278632,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004960356,"about_ca_topic_score_gemma":0.0001710076,"domain_scores_codex":[0.9990219,0.00001378969,0.0004285815,0.0001274182,0.0001565556,0.0002516972],"domain_scores_gemma":[0.9989755,0.0001370798,0.0002972926,0.0001843851,0.0001992457,0.0002065558],"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":[0.00008043098,0.00001061538,0.0008414127,0.0006606451,0.0001858865,0.0000327454,0.002202574,2.846664e-7,0.9955236,0.000114279,0.00004533289,0.0003022166],"study_design_scores_gemma":[0.001271977,0.00002890325,0.000168356,0.0006693327,0.00006449575,0.0001318112,0.0002324946,0.00001234577,0.9961601,0.001060531,0.00008955155,0.0001101121],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9947776,0.001370723,0.00003494758,0.0001133741,0.00006481505,0.00003837492,0.00001608327,0.000003772699,0.00358028],"genre_scores_gemma":[0.9995732,0.0001387099,0.00004759762,0.00001793117,0.00007238425,0.000003614068,0.000001834553,0.00001088572,0.0001338821],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004795532,"threshold_uncertainty_score":0.5140797,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004205498341994666,"score_gpt":0.1923001668028853,"score_spread":0.1880946684608907,"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."}}