{"id":"W2558320405","doi":"10.1021/acs.jpcb.6b09588","title":"Distinguishing Isomeric Peptides: The Unimolecular Reactivity and Structures of (LeuPro)M<sup>+</sup> and (ProLeu)M<sup>+</sup> (M = Alkali Metal)","year":2016,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada; Memorial University of Newfoundland; Canada Foundation for Innovation","keywords":"Infrared multiphoton dissociation; Chemistry; Amide; Fragmentation (computing); Infrared spectroscopy; Alkali metal; Amine gas treating; Ion; Mass spectrum; Crystallography; Metal; Dissociation (chemistry); Physical chemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0001202026,0.0002274602,0.0001183473,0.0001644165,0.000122284,0.0003669044,0.0002516535,0.0002530058,0.001141055],"category_scores_gemma":[0.0002818841,0.0001007332,0.0001525152,0.0001693925,0.0001734608,0.0003144674,0.0002029068,0.0002420384,0.0001963578],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001997569,"about_ca_system_score_gemma":0.000121369,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003339629,"about_ca_topic_score_gemma":0.0004346154,"domain_scores_codex":[0.9999402,0.000005145971,0.000003132604,0.00002255318,0.00001821948,0.00001085846],"domain_scores_gemma":[0.9999173,0.00002171818,0.00003290754,0.00000701819,0.0000110995,0.00000996842],"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":[0.0003764256,0.00001803038,0.003500937,0.0001336482,0.00001562544,0.0001708487,0.00006822274,0.001433753,0.9852403,0.0004620373,0.00007972389,0.0085004],"study_design_scores_gemma":[0.00002306788,0.000342842,0.01055575,0.000008853516,0.00001796878,0.0005795205,0.0001545164,0.01372627,0.9717814,0.000359381,0.002431293,0.00001908477],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9941514,0.0002425126,0.003971805,0.00003009675,0.000004611808,0.00001353003,0.0002305751,0.00004153268,0.001313863],"genre_scores_gemma":[0.9904758,0.000198652,0.008345089,0.00003840456,0.000002398473,0.00001809869,0.0003877236,0.00001771755,0.0005160526],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001141055,"threshold_uncertainty_score":0.003817141,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008557154182676363,"score_gpt":0.2416106713203791,"score_spread":0.2330535171377027,"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."}}