{"id":"W2317564027","doi":"10.1021/jp402217g","title":"IRMPD Spectroscopic Study of Microsolvated [Na(GlyAla)]<sup>+</sup> and [Ca(GlyAla–H)]<sup>+</sup> and the Blue Shifting of the Hydrogen-Bonded Amide Stretch with Each Water Addition","year":2013,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Infrared multiphoton dissociation; Chemistry; Deprotonation; Amide; Carboxylate; Molecule; Hydrogen bond; Dissociation (chemistry); Carboxylic acid; Infrared spectroscopy; Hydrogen; Photochemistry; Inorganic chemistry; Crystallography; Ion; Stereochemistry; Physical chemistry; 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":[0.0001272575,0.0002171445,0.0002999133,0.00008143852,0.0002573377,0.0002775434,0.0006213161,0.0003926516,0.001463479],"category_scores_gemma":[0.0003467015,0.0001559972,0.0002131528,0.0001540975,0.0003009622,0.0003375325,0.0003060703,0.0006402868,0.0001618918],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000352467,"about_ca_system_score_gemma":0.0001880191,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001086307,"about_ca_topic_score_gemma":0.0008623941,"domain_scores_codex":[0.9998678,0.000008754027,0.000003934093,0.00003470006,0.00006505221,0.00001971201],"domain_scores_gemma":[0.9999183,0.00002450309,0.00001897702,0.000006471821,0.00002113076,0.00001067652],"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":[0.0002742197,0.00003989015,0.001031125,0.0002890446,0.00003733599,0.0001746683,0.0001522046,0.003995715,0.9900725,0.0006347403,0.0004667834,0.002831883],"study_design_scores_gemma":[0.00006952979,0.0002800084,0.006374122,0.00001378401,0.00002903205,0.000309861,0.0004095703,0.04973322,0.9376035,0.0003979085,0.004736836,0.0000425936],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967753,0.0003384134,0.001500018,0.00006526676,0.00001523513,0.000009399871,0.000139885,0.00003603504,0.001120342],"genre_scores_gemma":[0.9964668,0.0002045725,0.002331193,0.00004046945,0.000004109223,0.00001613314,0.0002774504,0.00002218952,0.0006371206],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001463479,"threshold_uncertainty_score":0.004895806,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004986318112833138,"score_gpt":0.2141508649936734,"score_spread":0.2091645468808403,"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."}}