{"id":"W2488520970","doi":"10.1021/bk-2012-1093.ch011","title":"Nontargeted Profiling of Specialized Metabolites of<i>Digitalis purpurea</i>with a Focus on Cardiac Glycosides","year":2012,"lang":"en","type":"book-chapter","venue":"ACS symposium series","topic":"Phytochemical Studies and Bioactivities","field":"Biochemistry, Genetics and Molecular Biology","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"National Institutes of Health","keywords":"Chemistry; Metabolite; Metabolite profiling; Glycoside; Mass spectrometry; Digitoxin; Metabolomics; Chromatography; Triple quadrupole mass spectrometer; Tandem mass spectrometry; Biochemistry; Stereochemistry; Selected reaction monitoring; Medicine; Heart failure","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":[0.00008141313,0.0004066586,0.00019639,0.0005031648,0.0001615623,0.0004338624,0.0002467494,0.0001940889,0.001688723],"category_scores_gemma":[0.00006662611,0.000115876,0.0001316097,0.0003973913,0.000111665,0.0004420193,0.0002410976,0.0003086837,0.0009996684],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001733064,"about_ca_system_score_gemma":0.0001370276,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002369475,"about_ca_topic_score_gemma":0.0005199648,"domain_scores_codex":[0.9999471,0.000007862078,0.000002661192,0.00001646917,0.00002044421,0.000005487888],"domain_scores_gemma":[0.9999498,0.00001507468,0.000009912717,0.000006717997,0.00001041609,0.000008128055],"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":[0.00003487368,0.00001390232,0.0001623382,0.00007869043,0.00000341042,0.0000703476,0.00001300787,0.00004180257,0.9784755,0.00009603197,0.0001405073,0.02086966],"study_design_scores_gemma":[0.00000699885,0.0002330372,0.01265544,0.00002654905,0.0000431249,0.001046942,0.0000546339,0.0007054497,0.9523863,0.0004636501,0.0323625,0.0000152849],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8391759,0.06460761,0.05818656,0.0008449328,0.0001569142,0.0001857668,0.003757361,0.0008811013,0.0322038],"genre_scores_gemma":[0.8179692,0.05216964,0.06113929,0.0009789509,0.000320528,0.0001501946,0.007101009,0.0002384398,0.05993279],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001688723,"threshold_uncertainty_score":0.005649328,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008819868140930128,"score_gpt":0.2043035415007751,"score_spread":0.1954836733598449,"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."}}