{"id":"W3211728852","doi":"10.1093/nar/gkab1052","title":"NP-MRD: the Natural Products Magnetic Resonance Database","year":2021,"lang":"en","type":"article","venue":"Nucleic Acids Research","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":113,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University; University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; National Institutes of Health; National Center for Complementary and Integrative Health; Canada Foundation for Innovation; Genome Canada; Office of Dietary Supplements","keywords":"Natural product; Nuclear magnetic resonance spectroscopy; NMR spectra database; Database; Proton NMR; Computer science; Information retrieval; Nuclear magnetic resonance; Chemistry; Spectral line; Physics; Stereochemistry","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":[0.002556479,0.002330188,0.003258554,0.006896548,0.001586806,0.005689734,0.005945934,0.00350767,0.06096429],"category_scores_gemma":[0.008223581,0.001381455,0.001522287,0.009840578,0.0007945782,0.005996807,0.004841502,0.00324089,0.09789915],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001671119,"about_ca_system_score_gemma":0.005832186,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005191106,"about_ca_topic_score_gemma":0.004844368,"domain_scores_codex":[0.9981741,0.0002355987,0.0003475076,0.0004201086,0.0006383242,0.000184506],"domain_scores_gemma":[0.9970375,0.0005600852,0.0004983811,0.0006991141,0.0007114874,0.0004934039],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0007424519,0.0001334413,0.001011779,0.005175032,0.0001360815,0.0004331555,0.0001632172,0.0008634856,0.007930431,0.007755985,0.9375691,0.03808586],"study_design_scores_gemma":[0.0001725705,0.00004119317,0.001233032,0.0003652119,0.00006602045,0.0002115917,0.00005823174,0.001041023,0.002454709,0.00505153,0.9892375,0.00006732156],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"dataset","genre_gemma":"dataset","genre_scores_codex":[0.001340391,0.00374068,0.01108912,0.0008143293,0.0002782946,0.0002955001,0.9429317,0.02218752,0.01732242],"genre_scores_gemma":[0.002468192,0.002173716,0.01338332,0.0004108367,0.00005140706,0.0002851114,0.9776304,0.001554202,0.002042783],"genre_candidate":"dataset","genre_consensus":"dataset","teacher_disagreement_score":0.06096429,"threshold_uncertainty_score":0.2039459,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03154164720562923,"score_gpt":0.3215847733951467,"score_spread":0.2900431261895175,"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."}}