{"id":"W2164379499","doi":"10.1021/jp211688v","title":"Characterization of Highly Unusual NH<sup>+</sup>–O Hydrogen Bonding to Ester Ether Oxygen Atoms through Spectroscopic and Computational Studies","year":2012,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brock University","funders":"","keywords":"Chemistry; Hydrogen bond; Intramolecular force; Ether; Photochemistry; Molecule; Solvent; Infrared spectroscopy; Hydrogen; Counterion; Oxygen; Ion; Crystallography; Stereochemistry; Organic chemistry","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":[0.0002238989,0.0004391969,0.0004101287,0.000160665,0.0003014104,0.0003489509,0.0007910271,0.000400122,0.001834673],"category_scores_gemma":[0.0004308326,0.0001460264,0.0001992445,0.0001971224,0.0002973651,0.0003903597,0.0002587985,0.0004014492,0.0001497553],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003358966,"about_ca_system_score_gemma":0.0005419044,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001982307,"about_ca_topic_score_gemma":0.004026348,"domain_scores_codex":[0.9999557,0.000006536673,0.000001547139,0.000007556756,0.00001458741,0.00001411438],"domain_scores_gemma":[0.999838,0.00008634401,0.00002843424,0.0000163145,0.00001668763,0.0000141326],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0008989451,0.0007132058,0.0229948,0.00110401,0.0001775686,0.001262606,0.0002067729,0.7998806,0.1268949,0.01608838,0.00287097,0.02690729],"study_design_scores_gemma":[0.0002358479,0.0005065766,0.003931204,0.00001770132,0.00005498639,0.0001357247,0.0003328378,0.9527193,0.0361115,0.003016141,0.002914994,0.00002313774],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.993381,0.0001343843,0.002754869,0.00008840133,0.000007813836,0.00002028772,0.0002992336,0.00006493759,0.003249104],"genre_scores_gemma":[0.9928873,0.0001653532,0.005974597,0.00004151121,0.000005236613,0.00003899826,0.0005471738,0.0000222565,0.0003176587],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001982307,"threshold_uncertainty_score":0.00613755,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02022638670795826,"score_gpt":0.3012871224607751,"score_spread":0.2810607357528168,"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."}}