{"id":"W4210701012","doi":"10.1021/jasms.1c00354","title":"Improved First-Principles Model of Differential Mobility Using Higher Order Two-Temperature Theory","year":2022,"lang":"en","type":"article","venue":"Journal of the American Society for Mass Spectrometry","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"Deutsche Forschungsgemeinschaft; Natural Sciences and Engineering Research Council of Canada; Government of Canada; Government of Ontario","keywords":"Chemistry; Ion-mobility spectrometry; Cluster analysis; Ion; Dispersion (optics); Differential (mechanical device); Analyte; Chemical physics; Statistical physics; Computational physics; Thermodynamics; Physical chemistry; Physics; Statistics; Organic chemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.0003827375,0.0002310745,0.0005897693,0.00003823406,0.000383235,0.00002731812,0.000782403,0.00006285979,0.000841214],"category_scores_gemma":[0.00005766678,0.0001685538,0.002094126,0.0007122963,0.0005236063,0.00006896179,0.0002605147,0.0008210025,5.909341e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003128854,"about_ca_system_score_gemma":0.0001683166,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009415333,"about_ca_topic_score_gemma":3.450795e-7,"domain_scores_codex":[0.9982966,0.00003992868,0.0005724458,0.0002305891,0.0005278289,0.0003326689],"domain_scores_gemma":[0.9977921,0.0002163389,0.001243811,0.0004521902,0.0001911421,0.000104433],"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":[0.0003625311,0.0003167652,0.001197965,0.0001717241,0.0008710968,7.666572e-7,0.0001070414,0.008463389,0.9876423,0.0005409654,0.0003099468,0.00001548103],"study_design_scores_gemma":[0.004107384,0.000466863,0.0006439494,0.00009967858,0.0020172,0.0001007855,0.008236235,0.2212616,0.742672,0.0187663,0.0007008633,0.000927209],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9924633,0.0001681633,0.006430606,0.000333409,0.0001032315,0.00006671303,0.0001758436,0.00001563878,0.0002430851],"genre_scores_gemma":[0.9869426,0.00002121624,0.01193921,0.0001570137,0.0002823969,0.000007327574,0.00000445262,0.0000350667,0.0006106651],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2449704,"threshold_uncertainty_score":0.9210703,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01614722311507986,"score_gpt":0.2541168642268199,"score_spread":0.2379696411117401,"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."}}