Computational Modeling of Dynamic Electron Paramagnetic Resonance Spectra
Bibliographic record
Abstract
A comprehensive method is laid out for the solution of the stochastic Liouville equation to simulate spectral lineshapes for continuous-wave EPR spectra.The method is presented in a general fashion so that the same implementation can be used to simulate general spin systems with any number and type of spin Hamiltonian interaction terms.A modification of the frequency-dependent spectral lineshape function to a field-dependent lineshape function is also presented for simulations of systems in which the field-sweep experiment must be accounted for explicitly.Simulations are presented for a S = 1/2 nitronyl nitroxide system with multiple magnetic nuclei and for a S = 7/2 gadolinium(III) system using the general solver over a range of rotational correlation times.CW EPR spectra are also measured for S = 1/2 copper(II)-EGTA over a range of temperatures to show the importance of performing explicit field sweep simulations in the slow-motion regime for spin systems with highly anisotropic g-tensors.I would like to acknowledge everyone who supported me in this endeavor.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.006 | 0.001 |
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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".