{"id":"W2132656152","doi":"10.1007/s00216-013-6856-7","title":"Characterising and correcting batch variation in an automated direct infusion mass spectrometry (DIMS) metabolomics workflow","year":2013,"lang":"en","type":"article","venue":"Analytical and Bioanalytical Chemistry","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":152,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"University of Birmingham; British Heart Foundation","keywords":"Workflow; Metabolomics; Mass spectrometry; Variation (astronomy); Chemistry; Analytical Chemistry (journal); Computer science; Environmental chemistry; Chromatography; Database; Physics","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003574003,0.0003090891,0.0004937333,0.0001016224,0.0001193384,0.0001724117,0.0001364147,0.0002978777,0.0001252606],"category_scores_gemma":[0.0003716827,0.0002663846,0.00008421133,0.0004127057,0.0001854282,0.00003074551,0.0001940617,0.0002613638,0.000005363227],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003015814,"about_ca_system_score_gemma":0.00003057796,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000081462,"about_ca_topic_score_gemma":0.00001505831,"domain_scores_codex":[0.9981083,0.00005787173,0.0004497859,0.0007218512,0.0001856094,0.0004766101],"domain_scores_gemma":[0.9991584,0.00007039565,0.000102142,0.0002844148,0.000101153,0.0002835045],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","study_design_scores_codex":[0.00006023575,0.0001239455,0.03996907,0.00005495588,0.0001333712,0.000007333359,0.00002642605,0.000005116242,0.9568335,0.0000826363,0.00006077936,0.002642602],"study_design_scores_gemma":[0.002154315,0.0004718328,0.5876194,0.0001010619,0.0004873693,0.0001044499,0.0004493968,0.2068623,0.1976594,0.001593783,0.0008576137,0.001639167],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.996846,0.0006100911,0.0004102262,0.0004377773,0.00005283447,0.0001390534,0.0000107907,0.00005230589,0.001440985],"genre_scores_gemma":[0.996233,0.0007105296,0.002256468,0.000178781,0.0002279482,0.00001190017,0.0000618519,0.00002335237,0.0002960947],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7591742,"threshold_uncertainty_score":0.9999788,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008556570651228548,"score_gpt":0.250503530119535,"score_spread":0.2419469594683065,"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."}}