{"id":"W2298746276","doi":"10.1142/s0219633616500176","title":"Combined experimental and theoretical studies on 4-(2-hydroxy-3-morpholin-4-yl-propoxy)-chromen-2-one","year":2016,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Council of Scientific and Industrial Research, India; Canadian Institute of Steel Construction","keywords":"Electronegativity; Chemistry; Chemical shift; Density functional theory; Basis set; Computational chemistry; HOMO/LUMO; Reactivity (psychology); Chloroform; Molecule; Proton NMR; Carbon-13 NMR; Electrophile; Physical chemistry; Stereochemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0003288029,0.0002145863,0.0004276159,0.00001988651,0.0001037805,0.00003725574,0.0001513634,0.0001417271,0.001744539],"category_scores_gemma":[0.0004881892,0.0001147624,0.000117939,0.00003683141,0.002001624,0.00006036159,0.0001362557,0.0002240404,0.000005146459],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006119044,"about_ca_system_score_gemma":0.00002784917,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":1.341452e-7,"about_ca_topic_score_gemma":5.623875e-9,"domain_scores_codex":[0.9986623,0.00004527063,0.0004534536,0.0002569839,0.0003809455,0.0002010715],"domain_scores_gemma":[0.997833,0.001488481,0.0002178979,0.00009754966,0.0001401814,0.0002228729],"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":[0.001097097,0.0007129041,0.0004411501,0.00008806929,0.0002420713,0.00004179679,0.00006981508,0.000009332294,0.6952567,0.2990021,0.00009051354,0.002948421],"study_design_scores_gemma":[0.001337598,0.0003103902,0.0002846792,0.0002633513,0.00004358986,0.0002051448,0.0002159975,0.0002250966,0.6146117,0.3822507,0.00004670488,0.0002050561],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9938491,0.0003799594,0.0001290701,0.002927116,0.00004298088,0.00002650474,0.00001985436,0.00001676724,0.00260865],"genre_scores_gemma":[0.9988107,0.00009119407,0.000547692,0.0001748463,0.000296595,0.000003738211,0.000002084138,0.00001163277,0.00006151917],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08324853,"threshold_uncertainty_score":0.999168,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01672213538406075,"score_gpt":0.2670488337889833,"score_spread":0.2503266984049225,"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."}}