{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001855179,0.0002040401,0.0002785697,0.00001845253,0.00009631017,0.00004289627,0.0001524084,0.0001573429,0.0002918916],"category_scores_gemma":[0.001834991,0.0001999305,0.0001297112,0.0002174713,0.00005176897,0.000002840952,0.0004223946,0.0001449253,0.00006824045],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003290621,"about_ca_system_score_gemma":0.0003972209,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000178668,"about_ca_topic_score_gemma":0.000006879147,"domain_scores_codex":[0.9984896,0.00002128505,0.000320243,0.0005673772,0.0002167132,0.0003847673],"domain_scores_gemma":[0.9989569,0.00003179472,0.00004629046,0.0004540717,0.0002340428,0.0002769583],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00007239063,0.0002710534,0.002018196,0.00005935568,0.000590259,0.0001120465,0.00002301041,0.00001691789,0.8728713,0.0007899487,0.1215702,0.001605306],"study_design_scores_gemma":[0.0001623039,0.00001291292,0.0003535255,0.000003800351,0.00004000463,0.00004059258,0.00005182169,0.00001319054,0.4958989,0.00002769029,0.5032182,0.0001770403],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.8618622,0.001906777,0.09096514,0.005236513,0.0002538416,0.0002052021,0.00004584041,0.0000763147,0.03944821],"genre_scores_gemma":[0.4228576,0.0006616396,0.4920416,0.005489206,0.001285751,0.00009096998,0.0005464376,0.0001073101,0.07691944],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.4390046,"threshold_uncertainty_score":0.8152931,"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."}}