{"id":"W2059349477","doi":"10.1002/chin.200441277","title":"Tautomerism and Expert Systems in Spectroscopy. Part 1. The Problem, Ramifications for Spectral Databases, and Current Solutions","year":2004,"lang":"en","type":"article","venue":"ChemInform","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"COM DEV International","funders":"","keywords":"Chemistry; Tautomer; Current (fluid); Spectroscopy; Database; Organic chemistry; Thermodynamics; Quantum mechanics; Computer science","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":[0.006526932,0.0008048387,0.001311043,0.001517912,0.001257932,0.005087289,0.002039511,0.003862885,0.006751452],"category_scores_gemma":[0.01940819,0.0007752462,0.000741726,0.002696237,0.01070474,0.01473227,0.002154418,0.004711638,0.001300546],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002306154,"about_ca_system_score_gemma":0.0009562788,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002393391,"about_ca_topic_score_gemma":0.001747126,"domain_scores_codex":[0.9977515,0.001261475,0.0001588484,0.0003276328,0.0003940813,0.0001063912],"domain_scores_gemma":[0.9837331,0.01400731,0.0005278034,0.0008035076,0.000698571,0.0002297067],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00009465108,0.00009332418,0.0006920599,0.0006989327,0.00006514928,0.000141213,0.0002928341,0.006815639,0.0003455506,0.7915171,0.03528357,0.1639599],"study_design_scores_gemma":[0.000009883281,0.00001746949,0.0002758519,0.0001017263,0.000006752847,0.00008763165,0.00007202768,0.01045704,0.0001258048,0.9777744,0.01105717,0.0000142777],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"methods","genre_scores_codex":[0.01751858,0.4829243,0.3287013,0.1401661,0.003466091,0.00007344456,0.0003281026,0.0003937926,0.0264283],"genre_scores_gemma":[0.4764372,0.2633007,0.1828766,0.01410717,0.03186031,0.0003509984,0.0005122384,0.0001736507,0.03038117],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.006751452,"threshold_uncertainty_score":0.03451812,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01944095051256697,"score_gpt":0.2689368809199583,"score_spread":0.2494959304073913,"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."}}