{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0004036661,0.0002991605,0.0005546698,0.00006153473,0.0002650539,0.00009124458,0.0001789708,0.0002610627,0.00004977353],"category_scores_gemma":[0.0004168878,0.0002499432,0.0001313186,0.0003497906,0.0003915819,0.00000695306,0.0003618363,0.0001007709,0.000004071237],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002544444,"about_ca_system_score_gemma":0.00002352679,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005551975,"about_ca_topic_score_gemma":0.0000306642,"domain_scores_codex":[0.9978473,0.00002901776,0.0005149029,0.0009535931,0.0002049912,0.000450168],"domain_scores_gemma":[0.9988297,0.00005374918,0.0001200368,0.0004406082,0.0002047456,0.000351184],"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":[0.0004139739,0.0001164653,0.0005633056,0.00003316471,0.0007615031,8.177709e-7,0.00001440681,6.204456e-7,0.9902737,0.0004223813,0.006817201,0.0005824763],"study_design_scores_gemma":[0.0008576512,0.0005417626,0.002618565,0.00001313395,0.001162545,0.000005753092,0.00006261937,0.001357623,0.942752,0.0003577913,0.04977951,0.0004910463],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9838305,0.0003801843,0.009435159,0.003366711,0.00002895368,0.0002968692,0.0006281882,0.000023812,0.002009662],"genre_scores_gemma":[0.995436,0.0001904487,0.001352423,0.0004569523,0.0002732648,0.00003517487,0.0005640445,0.0000158091,0.001675891],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04752169,"threshold_uncertainty_score":0.9999953,"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."}}