{"id":"W2901839992","doi":"10.1002/cjce.23395","title":"Computer‐aided solvent selection and design for the efficient extraction of a pharmaceutical molecule","year":2018,"lang":"en","type":"article","venue":"The Canadian Journal of Chemical Engineering","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Toluene; Solvent; Chemistry; Partition coefficient; Solubility; Boiling point; Aqueous solution; Extraction (chemistry); Organic chemistry; Hildebrand solubility parameter; Chromatography","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":[0.0002118938,0.00008485658,0.000118872,0.00002933585,0.00008213725,0.00002462484,0.0001436069,0.00006290223,0.00005470377],"category_scores_gemma":[0.00009049554,0.00005612907,0.00009443222,0.00009741956,0.0001273997,0.000020301,0.000007920678,0.0002206089,2.625946e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000598831,"about_ca_system_score_gemma":0.00009865349,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004386323,"about_ca_topic_score_gemma":0.000004413616,"domain_scores_codex":[0.9994236,0.000005005566,0.0002166735,0.00006866919,0.0001079218,0.0001781881],"domain_scores_gemma":[0.999274,0.0002528314,0.00008291617,0.00006997027,0.0001191851,0.000201153],"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":[0.00004559082,0.00001177321,0.00001673325,0.00006961053,0.0001020414,0.000002409114,0.00008685383,0.01153856,0.9874103,0.0001857272,0.0001704883,0.0003599018],"study_design_scores_gemma":[0.0001874425,0.00001901167,0.000007091633,0.00004293222,0.00006871163,0.000121056,0.000008334152,0.3212467,0.6778628,0.00003252671,0.0003579675,0.00004547891],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.773159,0.0003588792,0.2258566,0.0003981761,0.00008706245,0.00006184073,0.000004061766,0.00000915197,0.00006523345],"genre_scores_gemma":[0.9982639,0.000001991225,0.001319377,0.00002481889,0.0003730223,0.000002498683,4.729523e-7,0.000009576289,0.000004374574],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3097081,"threshold_uncertainty_score":0.2288877,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01642195216377667,"score_gpt":0.2421535668352142,"score_spread":0.2257316146714375,"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."}}