{"id":"W4410948616","doi":"10.26434/chemrxiv-2025-x7wk6","title":"Circumventing problems introduced by matrix asymmetry in collocation calculations of vibrational spectra by exploiting near symmetry","year":2025,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Optical Polarization and Ellipsometry","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada","keywords":"Asymmetry; Symmetry (geometry); Matrix (chemical analysis); Collocation (remote sensing); Spectral line; Physics; Computational chemistry; Mathematics; Quantum mechanics; Chemistry; Computer science; Geometry","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003157329,0.0002924654,0.0004288942,0.0003680422,0.00007484794,0.0001068466,0.0002540197,0.0004237168,0.00006303808],"category_scores_gemma":[0.0002231892,0.0003733242,0.0001229615,0.001120453,0.0000563846,0.0001500378,0.0001376386,0.000723774,0.00001627727],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002564407,"about_ca_system_score_gemma":0.0001150289,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003804723,"about_ca_topic_score_gemma":0.000004568236,"domain_scores_codex":[0.9980798,0.00004050451,0.000846663,0.0004210143,0.0002994131,0.000312643],"domain_scores_gemma":[0.999144,0.0001389752,0.0001664973,0.0003538846,0.000111794,0.00008491332],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00001310587,0.0005656714,0.01975399,0.00689749,0.0004042913,0.00000183059,0.0006737116,0.4577087,0.4770761,0.009031627,0.02575451,0.002118993],"study_design_scores_gemma":[0.000915918,0.00001864467,0.002111649,0.001043978,0.0001031221,0.000001612051,0.0002096315,0.719246,0.271641,0.002085862,0.001658888,0.0009636654],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.474824,0.005055143,0.5003843,0.00125069,0.001783337,0.001615844,0.0002886865,0.0008173677,0.01398053],"genre_scores_gemma":[0.9886336,0.0001341567,0.009402513,0.00004083935,0.0001399811,0.00007008119,0.001262188,0.00005309165,0.0002635178],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5138096,"threshold_uncertainty_score":0.9998719,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009745158218450845,"score_gpt":0.2403188237316903,"score_spread":0.2305736655132395,"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."}}