{"id":"W4377290849","doi":"10.3390/liquids3020016","title":"Determination of the Dissociation Constants (pKa) of Eight Amines of Importance in Carbon Capture: Computational Chemistry Calculations, and Artificial Neural Network Models","year":2023,"lang":"en","type":"article","venue":"Liquids","topic":"Carbon Dioxide Capture Technologies","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Regina","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Propylamine; Dissociation constant; Protonation; Dissociation (chemistry); Chemistry; Acid dissociation constant; Artificial neural network; Amine gas treating; Computational chemistry; Thermodynamics; Computer science; Physical chemistry; Organic chemistry; Aqueous solution; Machine learning; Physics","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":[0.0005319521,0.0005719529,0.0004629386,0.000396394,0.0003414424,0.0004735836,0.0005996053,0.0007486131,0.0006189555],"category_scores_gemma":[0.00166198,0.0003651816,0.000480578,0.0006126121,0.0002860408,0.000687175,0.0002908253,0.0007508261,0.00009713801],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006342476,"about_ca_system_score_gemma":0.0009344487,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008130533,"about_ca_topic_score_gemma":0.00718232,"domain_scores_codex":[0.9998777,0.00002920802,0.000007879637,0.00002574496,0.0000443577,0.00001508611],"domain_scores_gemma":[0.9993792,0.0004411907,0.00004668618,0.00002282871,0.00009458105,0.0000155048],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00005961102,0.00004621405,0.001267053,0.0001206784,0.00002398848,0.00004170022,0.0000174181,0.9893122,0.002297424,0.001253611,0.0001708162,0.005389302],"study_design_scores_gemma":[0.000004398566,0.00001142977,0.0001677994,0.000003634173,0.000004459911,0.000003362875,0.00000487999,0.9982338,0.001170743,0.0002798889,0.0001125065,0.000003206051],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8868419,0.001870776,0.09964471,0.00067392,0.00008860893,0.00007917035,0.0004718856,0.0002223782,0.01010664],"genre_scores_gemma":[0.9661182,0.0008498263,0.03054397,0.00009589634,0.00001597405,0.000155161,0.0003933561,0.00002536565,0.001802268],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008130533,"threshold_uncertainty_score":0.01616639,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01158281429084395,"score_gpt":0.2167640888360919,"score_spread":0.2051812745452479,"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."}}