{"id":"W7106309511","doi":"10.1016/j.jcoa.2025.100292","title":"Surrogate chromatographic models and the solvation parameter model","year":2025,"lang":"en","type":"article","venue":"Journal of Chromatography Open","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"CanAm Bioresearch (Canada)","funders":"","keywords":"Solvation; Partition (number theory); Partition coefficient; Principal component analysis; Sensitivity (control systems); Component (thermodynamics); Chemometrics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.001655191,0.000975865,0.001304213,0.0009167495,0.0003427436,0.001654019,0.001348712,0.001799641,0.002069343],"category_scores_gemma":[0.005840733,0.0004807502,0.001313274,0.001029322,0.0009911861,0.002675532,0.001117749,0.001458891,0.0008892243],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008489519,"about_ca_system_score_gemma":0.0008926258,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001811315,"about_ca_topic_score_gemma":0.0006653566,"domain_scores_codex":[0.9989601,0.0004326355,0.00005449587,0.0001816046,0.000299054,0.00007207325],"domain_scores_gemma":[0.9977138,0.001430482,0.0003053161,0.0001635997,0.0003277763,0.00005896269],"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":[0.0001720354,0.00008248267,0.001420549,0.0006944555,0.0001509123,0.0002995152,0.00009718702,0.7517844,0.01693704,0.1950594,0.002818917,0.03048302],"study_design_scores_gemma":[0.00001545378,0.00006309372,0.0002320667,0.0000247522,0.00002222114,0.0000821095,0.0000115255,0.9391476,0.002647986,0.05285624,0.004870579,0.00002645871],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.0219164,0.004661278,0.9637038,0.000838864,0.0001103175,0.0000893723,0.000625999,0.0004330139,0.007621041],"genre_scores_gemma":[0.801732,0.01400356,0.1646347,0.0009228176,0.0003146505,0.0008364908,0.002566564,0.0003112182,0.01467802],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002069343,"threshold_uncertainty_score":0.008753598,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01807023425570165,"score_gpt":0.2718780044828256,"score_spread":0.2538077702271239,"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."}}