{"id":"W2090026947","doi":"10.1016/j.chroma.2012.02.023","title":"Prediction of retention times in comprehensive two-dimensional gas chromatography using thermodynamic models","year":2012,"lang":"en","type":"article","venue":"Journal of Chromatography A","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":39,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alberta Innovates - Technology Futures; Syncrude","keywords":"Chemistry; Analyte; Kovats retention index; Retention time; Chromatography; Gas chromatography; Range (aeronautics); Series (stratigraphy); Analytical Chemistry (journal)","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.000377367,0.0003729245,0.0007800488,0.0007922407,0.00009310768,0.00002557924,0.0003229484,0.0002722845,0.0003981986],"category_scores_gemma":[0.00001826127,0.0003384998,0.001089453,0.001119912,0.0003530328,0.0008294354,0.00006422256,0.0005228702,0.000001460662],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006520373,"about_ca_system_score_gemma":0.00008177546,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003192239,"about_ca_topic_score_gemma":0.000001167828,"domain_scores_codex":[0.9969133,0.00008104655,0.001401156,0.0002474774,0.000813565,0.0005434748],"domain_scores_gemma":[0.9977087,0.0001358102,0.001154162,0.0003449388,0.0003602914,0.0002961319],"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":[0.0002807395,0.001059273,0.0995003,0.0006093245,0.0007877146,0.00003610584,0.0003366153,0.004295291,0.891913,0.0008186315,0.0001692491,0.0001937753],"study_design_scores_gemma":[0.01736495,0.0006616995,0.07629467,0.008061349,0.002835445,0.005619793,0.003500836,0.2503926,0.5915393,0.04087199,0.0003520523,0.002505347],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.992941,0.00302446,0.0005515747,0.00001779728,0.0001506379,0.00007754296,0.00005735156,0.00003981619,0.003139856],"genre_scores_gemma":[0.9977376,0.00011182,0.00181265,0.00002295292,0.0002387038,0.000003702902,0.00002550978,0.00004164009,0.000005451646],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3003737,"threshold_uncertainty_score":0.9999067,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0308751303477218,"score_gpt":0.2506980946871226,"score_spread":0.2198229643394008,"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."}}