{"id":"W2901929279","doi":"10.1021/acs.jpca.8b10713","title":"Temperature Dependence in the NEXAFS Spectra of <i>n</i>-Alkanes","year":2018,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"X-ray Spectroscopy and Fluorescence Analysis","field":"Physics and Astronomy","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada); University of Saskatchewan","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation","keywords":"XANES; Spectral line; Alkane; Chemistry; Materials science; Physics; Organic chemistry; Hydrocarbon; Quantum mechanics","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":[0.00008205176,0.0001573159,0.0001306727,0.0001342968,0.0001896433,0.0001674709,0.0002295905,0.0002086868,0.002501825],"category_scores_gemma":[0.0003015214,0.0001303969,0.00009760318,0.0001650932,0.0003817498,0.0002735114,0.0001381089,0.0005351441,0.0003222318],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000194541,"about_ca_system_score_gemma":0.0001330566,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009298251,"about_ca_topic_score_gemma":0.00117776,"domain_scores_codex":[0.9998869,0.000007966225,0.000005785364,0.00003246887,0.00004575056,0.00002104912],"domain_scores_gemma":[0.9997922,0.00006317515,0.00004419064,0.00002049343,0.00006069408,0.00001925712],"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":[0.00012165,0.00001102724,0.0008331251,0.00003227385,0.000004495665,0.00005557346,0.00006458,0.0001863811,0.9976853,0.000104288,0.00008945605,0.0008117913],"study_design_scores_gemma":[0.000005688932,0.00007218141,0.02161575,0.000006614272,0.000004517042,0.0002140668,0.0001620587,0.001211765,0.9754426,0.0001255952,0.001127751,0.00001128573],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9954545,0.0002202299,0.0007326882,0.00007266235,0.00001151222,0.00000512146,0.0003405414,0.00003977857,0.003122842],"genre_scores_gemma":[0.9977665,0.000164266,0.0006549683,0.00003704442,0.000002567719,0.000008124235,0.0003805823,0.00002055381,0.000965381],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002501825,"threshold_uncertainty_score":0.008369386,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005409001291305521,"score_gpt":0.2501910449681106,"score_spread":0.2447820436768051,"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."}}