{"id":"W2041157699","doi":"10.1021/ac061391o","title":"Molecular Formula Analysis by an MS/MS/MS Technique To Expedite Dereplication of Natural Products","year":2006,"lang":"en","type":"article","venue":"Analytical Chemistry","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":98,"is_retracted":false,"has_abstract":true,"ca_institutions":"Biotechnology Research Institute","funders":"McGill University","keywords":"Chemistry; Fragmentation (computing); Natural product; Molecule; Mass spectrometry; Mass; Molecular mass; Ion; Characterization (materials science); Polyatomic ion; Combinatorial chemistry; Chromatography; Computational chemistry; Mass spectrum; Stereochemistry; Nanotechnology; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001485911,0.0002874773,0.0004222063,0.0001029041,0.00007127239,0.00004694009,0.0005295581,0.000262575,0.001216506],"category_scores_gemma":[0.0001012288,0.0002923229,0.0002404587,0.001530685,0.00009171426,0.0001135668,0.000106472,0.0003109786,0.000005683783],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001395567,"about_ca_system_score_gemma":0.00004226474,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002858079,"about_ca_topic_score_gemma":0.000007425423,"domain_scores_codex":[0.9978406,0.000009429637,0.0005680445,0.0007779177,0.000414477,0.0003895379],"domain_scores_gemma":[0.9979659,0.00003726956,0.0001988341,0.001358974,0.0002589201,0.0001800876],"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":[0.00001284818,0.0003019052,0.0008833252,0.0001227917,0.0001115039,0.000002864279,0.000005470377,0.00003039838,0.9931317,0.001760133,0.003463932,0.0001731031],"study_design_scores_gemma":[0.0001045252,0.00001517468,0.0001795261,0.0000154229,0.0003190209,0.000007267419,0.00001130055,0.002743667,0.9889213,0.001448871,0.005906015,0.0003278886],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8795762,0.000188707,0.03411021,0.001104519,0.000006923439,0.0003470172,0.000161541,0.0004511002,0.08405378],"genre_scores_gemma":[0.9900205,0.000006547233,0.006137384,0.00006247298,0.0001640867,0.0002635475,0.0009618847,0.00003553078,0.002348005],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1104443,"threshold_uncertainty_score":0.9999529,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005818228633333802,"score_gpt":0.2656922791572487,"score_spread":0.2598740505239149,"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."}}