{"id":"W2765118173","doi":"10.1021/acs.analchem.7b02221","title":"Automated Comparative Metabolite Profiling of Large LC-ESIMS Data Sets in an ACD/MS Workbook Suite Add-in, and Data Clustering on a New Open-Source Web Platform FreeClust","year":2017,"lang":"en","type":"article","venue":"Analytical Chemistry","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Institute for Advanced Research","funders":"","keywords":"Profiling (computer programming); Suite; Chemistry; Workflow; Cluster analysis; Software; Software suite; Data mining; Computer science; Metabolite; Preprocessor; Database; Machine learning; Artificial intelligence; Operating system","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":[0.004577159,0.003504854,0.002377441,0.004584206,0.00134586,0.00315796,0.002492337,0.0008127348,0.01907034],"category_scores_gemma":[0.005963739,0.001779524,0.002356191,0.003177692,0.0008497957,0.001938338,0.003073937,0.002090306,0.01255967],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007843848,"about_ca_system_score_gemma":0.002609183,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001648437,"about_ca_topic_score_gemma":0.002729114,"domain_scores_codex":[0.9971502,0.0003822132,0.0002927402,0.001134417,0.0008929113,0.0001474159],"domain_scores_gemma":[0.99692,0.00106446,0.0003174571,0.0007595712,0.0006971746,0.0002414672],"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":[0.005133843,0.0009614144,0.01749627,0.00383205,0.001794544,0.001775642,0.001571901,0.01057615,0.3685004,0.006197779,0.2137469,0.3684132],"study_design_scores_gemma":[0.00135972,0.001102256,0.03949808,0.0003803131,0.0005065941,0.00190206,0.0005178589,0.204004,0.4683603,0.01197467,0.2693392,0.001054967],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.03113003,0.0004896322,0.5411735,0.0003803002,0.000298144,0.001343576,0.05053922,0.3713155,0.003330123],"genre_scores_gemma":[0.02826216,0.0002777193,0.8856943,0.0002805696,0.00006709624,0.0030357,0.05452349,0.02488288,0.00297611],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01907034,"threshold_uncertainty_score":0.06379658,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1121151472438302,"score_gpt":0.4011181498639236,"score_spread":0.2890030026200934,"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."}}