{"id":"W3203631548","doi":"10.1016/j.chroma.2021.462584","title":"Peptide retention time prediction for peptides with post-translational modifications: N-terminal (α-amine) and lysine (ε-amine) acetylation","year":2021,"lang":"en","type":"article","venue":"Journal of Chromatography A","topic":"Advanced Proteomics Techniques and Applications","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":false,"ca_institutions":"Research Manitoba; University of Manitoba","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Acetylation; Peptide; Hydrophilic interaction chromatography; Chromatography; Lysine; Amine gas treating; Formic acid; Peptide sequence; Amino acid; High-performance liquid chromatography; Biochemistry; Organic chemistry","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":[0.0007206797,0.000753872,0.0003812892,0.0007940885,0.0003652949,0.0005670227,0.000393837,0.0007240832,0.001161447],"category_scores_gemma":[0.001097395,0.0002069064,0.0008306215,0.0006232303,0.0002135534,0.0004693615,0.0002184274,0.0006279462,0.0008385605],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002827729,"about_ca_system_score_gemma":0.0006105574,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001019843,"about_ca_topic_score_gemma":0.001128866,"domain_scores_codex":[0.9997396,0.00002387865,0.00002797016,0.00007246168,0.00007710718,0.00005896764],"domain_scores_gemma":[0.9991502,0.0001712241,0.0002268861,0.00003018364,0.0002928275,0.0001285827],"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":[0.001862859,0.0001170803,0.01074753,0.0002627825,0.00008850029,0.0007818969,0.00006832384,0.001576535,0.9621893,0.0001682191,0.0004937369,0.02164318],"study_design_scores_gemma":[0.0001764322,0.001488239,0.07545424,0.00006558881,0.0003793776,0.003636089,0.00015929,0.06390856,0.847153,0.0005055955,0.006931539,0.000142057],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9671155,0.001246809,0.02839778,0.0001069617,0.0001028613,0.00009039911,0.001184137,0.0002901461,0.001465492],"genre_scores_gemma":[0.9484747,0.0006998379,0.04590485,0.0001553487,0.00006697074,0.00006579622,0.003034525,0.00008812555,0.001509907],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001161447,"threshold_uncertainty_score":0.003885448,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01063111246852959,"score_gpt":0.2435134147736833,"score_spread":0.2328823023051537,"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."}}