{"id":"W2911659586","doi":"10.1039/c8fd00242h","title":"Automatised pharmacophoric deconvolution of plant extracts – application to <i>Cinchona</i> bark crude extract","year":2019,"lang":"en","type":"article","venue":"Faraday Discussions","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Nautical Research Society","funders":"Agence Nationale de la Recherche","keywords":"Chemistry; Bark (sound); Cinchona; Deconvolution; Pipeline (software); Organic chemistry; Chromatography; Computer science; Catalysis; Geography; Algorithm; Forestry","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":[],"consensus_categories":[],"category_scores_codex":[0.0001564036,0.0001695455,0.0002291221,0.00009530058,0.0001022284,0.00001392725,0.0002028617,0.0000904785,0.00009926218],"category_scores_gemma":[0.00004919447,0.0001252597,0.000106168,0.0002112555,0.00002991258,0.000006818972,0.0001148905,0.00008138184,0.00009141378],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002107685,"about_ca_system_score_gemma":0.00006250371,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000214259,"about_ca_topic_score_gemma":0.00002076733,"domain_scores_codex":[0.9988664,0.00004313092,0.0002972653,0.0003739703,0.0001685229,0.000250758],"domain_scores_gemma":[0.9992522,0.00002088796,0.0001394016,0.0004036486,0.00005322913,0.0001306576],"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":[0.00005661809,0.00009687548,0.001048034,0.00002042002,0.00004918554,4.624231e-7,0.00005391835,0.0001048287,0.9860489,0.0005600894,0.007973916,0.003986781],"study_design_scores_gemma":[0.001076745,0.00030514,0.06990565,0.00003798194,0.00007033112,0.00001139832,0.0001775872,0.0005683185,0.467545,0.0002461811,0.4596149,0.0004407594],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9831536,0.001019873,0.01113851,0.0004991452,0.0005290778,0.0007830859,0.00028063,0.0000282428,0.002567786],"genre_scores_gemma":[0.9955485,0.0002762298,0.002310798,0.0001717846,0.0001311085,0.0000805516,0.0002439987,0.00002093657,0.001216071],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5185038,"threshold_uncertainty_score":0.5107943,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005162836932922714,"score_gpt":0.2503047511783698,"score_spread":0.245141914245447,"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."}}