{"id":"W2074771664","doi":"10.1016/j.chroma.2013.12.008","title":"Rapid determination of thermodynamic parameters from one-dimensional programmed-temperature gas chromatography for use in retention time prediction in comprehensive multidimensional chromatography","year":2013,"lang":"en","type":"article","venue":"Journal of Chromatography A","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":19,"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; Isothermal process; Gas chromatography; Chromatography; Retention time; Analyte; Series (stratigraphy); Simplex algorithm; Analytical Chemistry (journal); Thermodynamics; Algorithm; Mathematics; Linear programming","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001495769,0.001236335,0.001045087,0.001279397,0.0006321538,0.0008938753,0.001176626,0.0007756611,0.0009701724],"category_scores_gemma":[0.003581521,0.0008308617,0.0005027523,0.0008629091,0.0006286629,0.001487119,0.000830424,0.001875918,0.0007622736],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004915775,"about_ca_system_score_gemma":0.001117687,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00116058,"about_ca_topic_score_gemma":0.00377438,"domain_scores_codex":[0.9991547,0.0001264352,0.00004176225,0.0001459296,0.00048269,0.000048339],"domain_scores_gemma":[0.9989865,0.0004257379,0.0001409876,0.00008764133,0.0002903577,0.00006870013],"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":[0.0002313874,0.0001431568,0.001599354,0.0001655654,0.00005222177,0.0000618146,0.00006868305,0.00192663,0.9647855,0.0006547158,0.0007225478,0.02958835],"study_design_scores_gemma":[0.00003516079,0.0001713874,0.003123123,0.0000151583,0.00004569304,0.0002757365,0.00002993743,0.04371976,0.9502329,0.0006079705,0.001656168,0.00008705368],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3016658,0.00464896,0.6819217,0.0003061341,0.0001596193,0.0004580085,0.003538859,0.005784552,0.001516419],"genre_scores_gemma":[0.538328,0.002956792,0.4517258,0.0003386313,0.00006507515,0.0007297526,0.003538826,0.0006811374,0.001636115],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.001495769,"threshold_uncertainty_score":0.00791043,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01530312877914815,"score_gpt":0.2230675128622461,"score_spread":0.207764384083098,"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."}}