Inner-Shell Excitation Spectroscopy of the Peptide Bond: Comparison of the C 1s, N 1s, and O 1s Spectra of Glycine, Glycyl-Glycine, and Glycyl-Glycyl-Glycine
Why this work is in the frame
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Bibliographic record
Abstract
Oscillator strengths for C 1s, N 1s, and O 1s excitation spectra of gaseous glycine and the dipeptide, glycyl−glycine, have been derived from inner-shell electron energy-loss spectroscopy recorded under scattering conditions where electric dipole transitions dominate (2.5 keV residual energy, θ ≈ 2°). X-ray absorption spectra of solid glycine, glycyl−glycine, glycyl−glycyl−glycine, and a large protein, fibrinogen, were recorded in a scanning transmission X-ray microscope. The experimental spectra are assigned through interspecies comparisons and by comparison to ab initio computed spectra of various conformations of glycine and glycyl−glycine. Inner-shell excitation spectral features characteristic of the peptide bond are readily identified by comparison of the spectra of gas-phase glycine and glycyl−glycine. They include a clear broadening and a ∼0.3 eV shift of the C 1s → π* C O peak and introduction of a new pre-edge feature in the N 1s spectrum. These effects are due to 1s → π* amide transitions introduced with formation of the peptide bond. Similar changes occur in the spectra of the solids. The computational results support the interpretation of the experimental inner-shell spectra and provide insight into electron density distributions in the core excited states. Possible conformational dependence of the inner-shell excitation spectra was explored by computing the spectra of neutral glycine in its four most common conformations, and of glycyl−glycine in planar and two twisted conformations. A strong dependence of the computed C 1s, N 1s, and O 1s spectra of glycyl−glycine on the conformation about the amide linkage was confirmed by additional ab initio calculations of the conformational dependence of the spectra of formamide.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it