{"id":"W4401733721","doi":"10.1016/j.vibspec.2024.103730","title":"On the shape of the simulated infrared spectral density of strongly hydrogen-bonded systems: Mapping and identification of Hadži ABC structure in phosphonic acid dimers in gas phase","year":2024,"lang":"en","type":"article","venue":"Vibrational Spectroscopy","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"","keywords":"Gas phase; Infrared; Hydrogen; Infrared spectroscopy; Hydrogen bond; Phase (matter); Identification (biology); Materials science; Chemical physics; Chemistry; Analytical Chemistry (journal); Physical chemistry; Molecule; Organic chemistry; Optics; 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":[0.000183323,0.000209686,0.0003167323,0.0001335208,0.00006626774,0.00004856502,0.0002681169,0.000156869,0.0003186889],"category_scores_gemma":[0.00009358059,0.0001500158,0.0001029748,0.0005616811,0.0001812122,0.0001093254,0.00004767331,0.0004257831,6.261253e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001411448,"about_ca_system_score_gemma":0.0001782049,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00009226672,"about_ca_topic_score_gemma":0.00007405316,"domain_scores_codex":[0.9982439,0.00007990214,0.0006858031,0.0003415876,0.0004339455,0.0002148417],"domain_scores_gemma":[0.9991128,0.0001307295,0.0002972129,0.0003772038,0.00004892612,0.00003306978],"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":[0.0001782661,0.00005966168,0.002310161,0.0002205349,0.00007179571,0.000005508155,0.0005448642,0.003914887,0.9667007,0.02596184,0.00001685605,0.00001494962],"study_design_scores_gemma":[0.0006238577,0.00004804445,0.004909035,0.0002482088,0.00002427174,0.000006839079,0.0001959934,0.05838862,0.9256896,0.009750401,0.000004230136,0.0001108444],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9977442,0.0008805047,0.0003430803,0.0001783601,0.0001152048,0.0002925375,0.0001807961,0.00001728945,0.0002480039],"genre_scores_gemma":[0.9996322,0.00002679836,0.0001908852,0.00001465646,0.0000356633,0.000006610554,0.00005475185,0.00001896392,0.00001940492],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05447374,"threshold_uncertainty_score":0.6117467,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006184996495277177,"score_gpt":0.2400225887276241,"score_spread":0.233837592232347,"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."}}