{"id":"W3124499161","doi":"10.1021/acs.analchem.0c03581","title":"A Practical Guide to Metabolomics Software Development","year":2021,"lang":"en","type":"article","venue":"Analytical Chemistry","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":60,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"National Institute of Environmental Health Sciences; National Institute of Diabetes and Digestive and Kidney Diseases; National Cancer Institute; Deutsche Forschungsgemeinschaft","keywords":"Metabolomics; Software; Software development; Data science; Software analytics; Computer science; Coding (social sciences); Software engineering; Software development process; Chemistry","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":[0.006426401,0.001935,0.001284335,0.004439222,0.001538201,0.003936245,0.004777294,0.003438212,0.1062252],"category_scores_gemma":[0.02017213,0.002143279,0.001195465,0.004097529,0.001150341,0.003974415,0.003264752,0.006044619,0.1281395],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001312624,"about_ca_system_score_gemma":0.004735488,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002914965,"about_ca_topic_score_gemma":0.005818837,"domain_scores_codex":[0.996314,0.001024612,0.0004482983,0.0004368513,0.001606596,0.0001696498],"domain_scores_gemma":[0.9866673,0.006543114,0.0005105499,0.001336622,0.004231935,0.0007103726],"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":[0.00009013794,0.0002079413,0.0005219424,0.001060944,0.00001931089,0.000487267,0.0004667498,0.001398016,0.005365762,0.01526785,0.6671708,0.3079432],"study_design_scores_gemma":[0.00002321674,0.00005279102,0.0003329791,0.000315862,0.000006093876,0.0004608475,0.00009968124,0.001426866,0.001127357,0.01014429,0.9859738,0.00003622278],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.001468268,0.01065938,0.7657527,0.01605897,0.003773801,0.002629491,0.01528987,0.07371639,0.1106511],"genre_scores_gemma":[0.003556671,0.008576737,0.8570521,0.007139002,0.0008526411,0.002914981,0.01150364,0.01019303,0.09821118],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.1062252,"threshold_uncertainty_score":0.3553588,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01874739020658023,"score_gpt":0.3140969723684345,"score_spread":0.2953495821618543,"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."}}