{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008161465,0.001157099,0.0005838016,0.00200269,0.0004103685,0.0006079056,0.0008191965,0.0006439884,0.001755867],"category_scores_gemma":[0.001456987,0.0004762534,0.000574647,0.00104813,0.0004810712,0.001680522,0.0008866874,0.001590896,0.001266233],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003649622,"about_ca_system_score_gemma":0.000806339,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004187813,"about_ca_topic_score_gemma":0.0008090278,"domain_scores_codex":[0.9992406,0.00008439732,0.00005916138,0.0002143641,0.0003259364,0.00007548549],"domain_scores_gemma":[0.999364,0.0001146196,0.0001408431,0.00009457167,0.0002506236,0.00003543676],"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":[0.00006577317,0.00002581757,0.0003914858,0.0002287653,0.00002509937,0.0002730833,0.00005066146,0.0001412221,0.9673021,0.0007810321,0.0003484114,0.03036655],"study_design_scores_gemma":[0.00002081446,0.0002547785,0.002359753,0.00003504329,0.00006461098,0.001054746,0.00005213965,0.004180537,0.9667398,0.0009282288,0.02426951,0.00003998174],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3131997,0.02288673,0.6443703,0.0007939995,0.00065275,0.001091055,0.003222676,0.002852276,0.01093051],"genre_scores_gemma":[0.3473447,0.01782456,0.6183063,0.001152883,0.0003139731,0.001087975,0.003894038,0.0005252972,0.00955019],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00200269,"threshold_uncertainty_score":0.005873978,"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."}}