{"id":"W2888607831","doi":"10.1007/s00216-018-1272-7","title":"Purity assignment for peptide certified reference materials by combining qNMR and LC-MS/MS amino acid analysis results: application to angiotensin II","year":2018,"lang":"en","type":"article","venue":"Analytical and Bioanalytical Chemistry","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":48,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Research Council Canada","funders":"","keywords":"Chemistry; Chromatography; Certified reference materials; Trifluoroacetic acid; Peptide; Mass spectrometry; Monoisotopic mass; Analytical Chemistry (journal); Tandem mass spectrometry; Liquid chromatography–mass spectrometry; Impurity; Detection limit; Biochemistry","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":[0.01633211,0.001735695,0.0007982384,0.005277848,0.002656082,0.002377353,0.002683031,0.002323337,0.003020994],"category_scores_gemma":[0.01755349,0.001347378,0.0009848591,0.002252202,0.002119757,0.001739436,0.002342569,0.0018155,0.002336417],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001399596,"about_ca_system_score_gemma":0.002762228,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003639035,"about_ca_topic_score_gemma":0.006409728,"domain_scores_codex":[0.9879144,0.002963494,0.0009260371,0.002364855,0.005288751,0.0005424409],"domain_scores_gemma":[0.9894777,0.002148135,0.001101188,0.001446031,0.005509187,0.0003177296],"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":[0.0004020509,0.0001600275,0.003496572,0.0002376833,0.0001086449,0.0001683189,0.0002324359,0.000597576,0.9529533,0.001197725,0.0007119162,0.03973383],"study_design_scores_gemma":[0.00005784812,0.0002323675,0.008544951,0.00009668888,0.0002114673,0.0009404292,0.0001517093,0.01488433,0.966854,0.001198755,0.006740172,0.0000872127],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1420815,0.002075861,0.8447608,0.0004781996,0.0003524088,0.0006819477,0.001273775,0.00312871,0.005166805],"genre_scores_gemma":[0.2811724,0.001564365,0.7088076,0.0009284976,0.0001121751,0.0005890807,0.002368174,0.001149637,0.003308077],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01633211,"threshold_uncertainty_score":0.08637345,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01636416785119694,"score_gpt":0.2698514409396954,"score_spread":0.2534872730884984,"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."}}