{"id":"W2106345482","doi":"10.1016/j.ssnmr.2012.05.002","title":"QUEST—QUadrupolar Exact SofTware: A fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei","year":2012,"lang":"en","type":"article","venue":"Solid State Nuclear Magnetic Resonance","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":101,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; National Research Council Canada; Fonds National de la Recherche Luxembourg","keywords":"Nuclear quadrupole resonance; Spectral line; NMR spectra database; Overtone; Quadrupole; Anisotropy; Nuclear magnetic resonance spectroscopy; Chemistry; Nuclear magnetic resonance; Carbon-13 NMR satellite; Solid-state nuclear magnetic resonance; Molecular physics; Physics; Atomic physics; 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":[0.001668184,0.001739625,0.001827017,0.001082158,0.001089514,0.001185607,0.005709495,0.001992045,0.05756241],"category_scores_gemma":[0.00458086,0.001127878,0.001362961,0.001073088,0.0006941913,0.001720595,0.001434407,0.003380408,0.007338462],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001145585,"about_ca_system_score_gemma":0.001883973,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005721717,"about_ca_topic_score_gemma":0.005049133,"domain_scores_codex":[0.9992368,0.0002389557,0.00005803536,0.0001084553,0.0002488788,0.0001089673],"domain_scores_gemma":[0.9983135,0.001078396,0.00007150618,0.00013026,0.0003178214,0.00008835798],"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":[0.001956569,0.0006554741,0.002462086,0.003499328,0.0007936225,0.001018696,0.001072993,0.2841806,0.02913813,0.1559556,0.318652,0.2006149],"study_design_scores_gemma":[0.0003981419,0.00007391039,0.0002572991,0.00007919127,0.00005111286,0.0001419389,0.00004282075,0.9022753,0.01389565,0.02193561,0.06074724,0.0001017104],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"software","genre_scores_codex":[0.0180532,0.0006308478,0.8395289,0.0004351509,0.0003917165,0.0003056275,0.01162732,0.1143987,0.01462846],"genre_scores_gemma":[0.1531123,0.0006305678,0.7751803,0.0007061365,0.000130091,0.001904051,0.01231798,0.04420037,0.01181816],"genre_candidate":"software","genre_consensus":null,"teacher_disagreement_score":0.05756241,"threshold_uncertainty_score":0.1925654,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01389485940667219,"score_gpt":0.3016686283458547,"score_spread":0.2877737689391825,"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."}}