{"id":"W1973548423","doi":"10.1021/jp064082a","title":"Nitrogen 1s Near-Edge X-ray Absorption Fine Structure Spectroscopy of Amino Acids:  Resolving Zwitterionic Effects","year":2006,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Surface Chemistry and Catalysis","field":"Engineering","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"","keywords":"XANES; Valence (chemistry); Chemistry; X-ray absorption fine structure; Ab initio; Absorption spectroscopy; Rydberg formula; Spectroscopy; Extended X-ray absorption fine structure; Spectral line; Ab initio quantum chemistry methods; Molecule; Amino acid; Quenching (fluorescence); Crystallography; Ionization; Computational chemistry; Organic chemistry; Physics; Fluorescence; Ion","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":[0.000117806,0.0001932419,0.00033555,0.0000117066,0.00005776897,0.00002564556,0.0003064941,0.00007940309,0.00006948283],"category_scores_gemma":[0.00003610621,0.0001414264,0.0002062479,0.0001871838,0.0001003648,0.00009811893,0.00003173663,0.0004179068,0.000003811677],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001031823,"about_ca_system_score_gemma":0.00002437494,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004879123,"about_ca_topic_score_gemma":4.336567e-7,"domain_scores_codex":[0.9990884,0.00002236637,0.0003149005,0.00009105907,0.0002730724,0.0002102198],"domain_scores_gemma":[0.999253,0.0001448754,0.0001990569,0.0002702757,0.00007131197,0.00006149503],"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":[0.00004945673,0.00004383162,0.00008352238,0.000290265,0.00009039273,0.000006578096,0.0001241558,0.04890254,0.9501016,0.00000125015,0.0002213783,0.00008500507],"study_design_scores_gemma":[0.0003572045,0.00003462328,0.000491513,0.0001001203,0.0001724095,0.00003927991,0.00003160634,0.003233362,0.9945971,0.0007355202,0.00007563369,0.0001315942],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985191,0.0005481862,0.0004028138,0.00002670187,0.00003537182,0.00003932665,0.00001008711,0.00002815215,0.0003902917],"genre_scores_gemma":[0.9990966,0.00001006697,0.0001379786,0.000004561945,0.0006807136,9.811799e-7,0.00001279119,0.00002363479,0.0000326903],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04566918,"threshold_uncertainty_score":0.5767203,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002662054932626757,"score_gpt":0.1898536682453623,"score_spread":0.1871916133127355,"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."}}