{"id":"W4303579100","doi":"10.1002/aic.17923","title":"Experimental determination of dissociation constants (p<i>K<sub>a</sub></i>) for <scp>N</scp>‐(2‐aminoethyl)‐1,3‐propanediamine, 2‐methylpentamethylene diamine, <scp>N,N</scp>‐dimethyldipropylenetriamine, 3,3′‐<scp>diamino‐N</scp>‐methyldipropyl‐amine, <scp>Bis</scp>[2‐(<scp>N,N</scp>‐dimethylamino)ethyl]ether, 2‐[2‐(dimethyl‐amino) ethoxy] ethanol, 2‐(dibutylamino) ethanol, and <scp>N</scp>‐propylethanol‐amine and modeling with artificial neural network","year":2022,"lang":"en","type":"article","venue":"AIChE Journal","topic":"Carbon Dioxide Capture Technologies","field":"Engineering","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Regina","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Gibbs free energy; Diamine; Enthalpy; Dissociation constant; Amine gas treating; Protonation; Physical chemistry; Dissociation (chemistry); Bond-dissociation energy; Ether; Thermodynamics; Medicinal chemistry; Computational chemistry; Organic chemistry; Ion; 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":"codex-gemma-dda1882f352a","candidate_categories":["metaresearch","metaepi_narrow","sts","scholarly_communication","research_integrity"],"consensus_categories":["metaepi_narrow","sts","research_integrity"],"category_scores_codex":[0.01222524,0.006839188,0.007812889,0.005916265,0.002788944,0.002032984,0.004883728,0.004781589,0.00002253181],"category_scores_gemma":[0.03855602,0.00713971,0.002397618,0.008127901,0.00325258,0.004160514,0.003492993,0.01092667,0.00005777773],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002719637,"about_ca_system_score_gemma":0.001425157,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002592154,"about_ca_topic_score_gemma":0.0001999407,"domain_scores_codex":[0.9651513,0.004084637,0.008617534,0.00622024,0.007157447,0.008768832],"domain_scores_gemma":[0.942097,0.04131952,0.006629891,0.003911318,0.003208367,0.002833872],"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":[0.0001386827,0.001986407,0.004688947,0.001627508,0.002939868,0.0007298533,0.01350159,0.01991031,0.918263,0.0005004354,0.01562441,0.02008897],"study_design_scores_gemma":[0.01247586,0.006309479,0.004749337,0.0008353163,0.003300967,0.002093021,0.04885155,0.07091588,0.8376702,0.003043762,0.008463886,0.001290743],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8766916,0.06173086,0.04216547,0.0001665294,0.005836101,0.007415664,0.001837773,0.002673005,0.001483012],"genre_scores_gemma":[0.9436236,0.008105786,0.03356894,0.0007185776,0.004053746,0.003151728,0.001526064,0.002492722,0.002758808],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08059281,"threshold_uncertainty_score":0.99946,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01824942418609417,"score_gpt":0.2374404616877433,"score_spread":0.2191910375016491,"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."}}