{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001238687,0.0001350223,0.0001390205,0.00002389448,0.00003563807,0.000005111568,0.00012535,0.000119249,0.000151534],"category_scores_gemma":[0.00009503207,0.0001273491,0.00008546894,0.00007342383,0.00007478259,0.00001347896,0.00007306486,0.00007102258,0.00002358055],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002453306,"about_ca_system_score_gemma":0.00003499525,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003442391,"about_ca_topic_score_gemma":0.000002224037,"domain_scores_codex":[0.9991792,3.198012e-8,0.0002394531,0.0001111552,0.0001374535,0.0003326465],"domain_scores_gemma":[0.9994521,0.00001250593,0.0001361238,0.0002559063,0.00007670001,0.00006667461],"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":[0.0001351844,0.0001526145,0.004054552,0.0001929096,0.000153648,4.395141e-7,0.0007214016,0.00002101171,0.48733,0.0003399201,0.02717207,0.4797262],"study_design_scores_gemma":[0.000208856,0.00004745477,0.009451258,0.000008758487,0.000009231762,0.000002818497,0.0000861833,0.000004608798,0.8626595,0.00001269746,0.1273739,0.0001347143],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"other","genre_gemma":"empirical","genre_scores_codex":[0.1675641,0.001900538,0.000005055817,0.00002630416,0.00008951871,0.0001408386,0.000008433796,0.00001661861,0.8302485],"genre_scores_gemma":[0.9915399,0.0001629863,0.00005985517,0.00006469486,0.0003061607,0.00001275519,0.00006530154,0.00001365631,0.007774687],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.8239758,"threshold_uncertainty_score":0.5193145,"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."}}