The Ritz program for assigning rotational and rovibrational transitions in asymmetric-top molecules
Bibliographic record
Abstract
The Ritz program is a user-interactive software package that simulates and enables the assignment of spectra of asymmetric top molecules, up to high rotational quantum numbers. The set of initial assignments can be extended using generated predictions for line positions. The graphical interface of the program handles wide spectral features corresponding to overlapped lines by fitting the expected number of profiles to the experimental contour. Features of the program allow for the detection and examination of Coriolis interactions. Initially designed to work for methanol and its isotopologues, the program has been modified to assign the spectra of cyanamide, hydrazine, acetaldehyde, and oxetane. An extension of the program, LaseRitz, has been developed for the assignment and prediction of optically pumped far-infrared laser transitions. Our paper presents a description of how the Ritz program works and provides an overview of studies carried-out using this software.
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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 | 0.002 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.051 | 0.013 |
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".