Vibrational overtone stretching transitions in trimethyl phosophate and triethyl phosophate
Bibliographic record
Abstract
The CH stretching overtone transitions of chemical warfare agents are of interest in the area of threat detection, including standoff threat detection, as many of these transitions occur near regions where small, efficient diode lasers operate. Further, detectors which operate in the regions where CH overtone transitions occur (i.e., in the near infrared and visible regions) are usually much more sensitive than detectors which operate in the region where fundamental CH vibrational transitions occur (i.e., in the mid infrared). However, the interpretation of experimental overtone spectra is complex, and the computational simulation of overtone spectra is challenging. Presented herein are the simulated vapour phase CH overtone stretching transitions in the nerve agent simulants trimethyl phosophate and triethyl phosophate. Spectral regions are simulated using the harmonically coupled anharmonic oscillator (HCAO) model. Data for HCAO calculations are obtained from ab initio calculations, without recourse to experimental data.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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 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".