{"id":"W4255785340","doi":"10.1002/chin.201207272","title":"ChemInform Abstract: Simulation of EPR Spectra","year":2012,"lang":"en","type":"article","venue":"ChemInform","topic":"Electron Spin Resonance Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Concordia University","funders":"","keywords":"Chemistry; Electron paramagnetic resonance; Spectral line; Computational chemistry; Physical chemistry; Nuclear magnetic resonance; Quantum mechanics; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006251446,0.001762828,0.001458867,0.0008776171,0.0009704808,0.001420949,0.002328949,0.001865551,0.1858841],"category_scores_gemma":[0.001591494,0.0007226818,0.0009145797,0.001490266,0.0003160663,0.00146166,0.0008906649,0.002214921,0.04336839],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00130857,"about_ca_system_score_gemma":0.001649892,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004935181,"about_ca_topic_score_gemma":0.006524063,"domain_scores_codex":[0.9996763,0.00005482874,0.00001269628,0.00004474266,0.0001788606,0.00003247077],"domain_scores_gemma":[0.9993898,0.0003087875,0.00002530557,0.00006386456,0.0001526079,0.00005970565],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004612824,0.0002209429,0.0007758571,0.003885517,0.0003007572,0.0002368894,0.0001017413,0.07378961,0.006282766,0.04093456,0.8032854,0.06972478],"study_design_scores_gemma":[0.0007693382,0.0001434906,0.0008894995,0.0004946249,0.0002461231,0.0001823335,0.00004640928,0.2187508,0.02170713,0.01679901,0.7398552,0.0001160869],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"other","genre_gemma":"empirical","genre_scores_codex":[0.04041636,0.01904016,0.1264982,0.01211277,0.00548429,0.000610849,0.1800475,0.07952689,0.536263],"genre_scores_gemma":[0.3417423,0.03827872,0.1577798,0.004773647,0.001611521,0.002561971,0.2173686,0.04179601,0.1940873],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.1858841,"threshold_uncertainty_score":0.6218442,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01247522999966975,"score_gpt":0.2734135809359677,"score_spread":0.2609383509362979,"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."}}