{"id":"W4402335061","doi":"10.1016/j.chroma.2024.465355","title":"Peptide retention time prediction for hydrophilic interaction liquid chromatography at acidic pH in formic-acid based eluents","year":2024,"lang":"en","type":"article","venue":"Journal of Chromatography A","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":false,"ca_institutions":"Research Manitoba; University of Manitoba","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Hydrophilic interaction chromatography; Formic acid; Chromatography; Retention time; Selectivity; Column chromatography; Amide; Peptide; High-performance liquid chromatography; Organic chemistry; Biochemistry","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":[0.0008542895,0.0007710243,0.0003803674,0.001147749,0.0004060933,0.0008131244,0.0004494202,0.0009756139,0.001264869],"category_scores_gemma":[0.001707881,0.0002557088,0.0006473723,0.0004840345,0.0002824743,0.0005636861,0.0002509352,0.0006959304,0.00121215],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004782252,"about_ca_system_score_gemma":0.0007635051,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001388334,"about_ca_topic_score_gemma":0.001463631,"domain_scores_codex":[0.9995227,0.00005686977,0.00002829551,0.00009678174,0.0002170697,0.0000783037],"domain_scores_gemma":[0.9993765,0.0002094712,0.0001079421,0.00001773225,0.0002142692,0.00007412949],"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":[0.001251757,0.0001030409,0.003839164,0.0001444163,0.00005365612,0.0002979808,0.00003770197,0.001569805,0.9761845,0.0001709687,0.0004162259,0.01593068],"study_design_scores_gemma":[0.00006261304,0.0008180031,0.01578579,0.00004898145,0.0001150526,0.001026147,0.00007549075,0.04882838,0.9300377,0.0002629629,0.00287688,0.00006189007],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9363189,0.003224547,0.05554334,0.0002685645,0.00009873928,0.0001190446,0.001148264,0.0007495334,0.002529053],"genre_scores_gemma":[0.9473113,0.001578403,0.04621764,0.0002830877,0.00006396978,0.0000953038,0.002319683,0.0001155611,0.002015087],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001388334,"threshold_uncertainty_score":0.004517913,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01063474223592718,"score_gpt":0.2432692700412229,"score_spread":0.2326345278052957,"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."}}