{"id":"W3082121112","doi":"10.1016/j.jpba.2020.113594","title":"Rapid development of a bromochloropyridine regioisomer purity method enabled by strategic LC screening","year":2020,"lang":"en","type":"article","venue":"Journal of Pharmaceutical and Biomedical Analysis","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Bristol-Myers Squibb Canada","keywords":"Chemistry; Workflow; Process development; Chromatography; Stationary phase; Structural isomer; Impurity; Development (topology); Solvent; Process (computing); Process engineering; Combinatorial chemistry; Biochemical engineering; Computer science; Organic chemistry; Database","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001898977,0.001532349,0.000682367,0.001298342,0.0005741694,0.0007970436,0.001123466,0.0009446965,0.002688074],"category_scores_gemma":[0.001659408,0.0007828086,0.0005305917,0.0005408337,0.0007415843,0.000688591,0.001178477,0.001781123,0.0032918],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006321782,"about_ca_system_score_gemma":0.002075061,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001776118,"about_ca_topic_score_gemma":0.004946207,"domain_scores_codex":[0.9982157,0.0002737197,0.0000741443,0.0003406941,0.0008835501,0.0002122987],"domain_scores_gemma":[0.9991443,0.0001647459,0.0001165211,0.0001108349,0.0003547632,0.0001088071],"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":[0.00007164747,0.00004319864,0.0002901189,0.00009788623,0.00002106878,0.0000973928,0.00002992933,0.0001106113,0.9775788,0.0005080337,0.0006525173,0.02049864],"study_design_scores_gemma":[0.00001792959,0.0002835726,0.0006421004,0.00001367574,0.00003153894,0.0005773701,0.00002526956,0.001767975,0.9874215,0.0002104459,0.008976062,0.00003258531],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1484474,0.006217052,0.820651,0.0007887025,0.0003568929,0.001253699,0.001522948,0.005303965,0.01545837],"genre_scores_gemma":[0.4227725,0.004924306,0.5504548,0.001183629,0.0001299701,0.0008226356,0.003175038,0.0005595453,0.01597752],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002688074,"threshold_uncertainty_score":0.01004285,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05193485143246647,"score_gpt":0.3169189524579189,"score_spread":0.2649841010254524,"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."}}