New simultaneous fit of <sup>12</sup>CD<sub>4</sub> transitions in the 0–2400 cm<sup>−1</sup> region
Bibliographic record
Abstract
We report the global analysis of 12CD4 line positions from high-resolution rovibrational spectra, including accurate lines in the region 0–2400 cm−1. In addition to the lines of P0–P0 and P1–P1 (where P0 is the ground state (GS), and P1 is the dyad (ν2, ν4)), this region covers two cold polyads: P1 (900–1220 cm−1, two vibrational levels, two sublevels) and the pentad (2ν4, ν2 + ν4, ν1, 2ν2, ν3) or P2 (1850–2400 cm−1, five vibrational levels, nine sublevels). In this analysis, 2724 assignments from four sources are fitted using an effective Hamiltonian expanded up to the sixth order for the pentad. For the assignments and analysis, we use the SPVIEW and XTDS software programs that implement the tensorial formalism developed in the Dijon group for tetrahedral molecules. Among the 454 parameters of the effective Hamiltonian for the pentad (of which 10 are relative to the GS (or P0) and 72 are relative to the dyad), 233 were fitted (10 of which are GS and 37 of which are dyad). The 47 parameters for the dyad and the 233 parameters for the pentad allow very good simulations to be made. For this study, a total of 2724 line positions were used in the least squares adjustment characterized by the following global root mean square deviations dRMS for line positions: 0.01 × 10−4 cm−1 for P0–P0, 0.4 × 10−4 cm−1 for P1–P1, 1.3 × 10−4 cm−1 for the dyad, and 0.7 × 10−4 cm−1 for the pentad. XTDS and SPVIEW, which can simulate spectra, allowed us to verify and compare the calculated spectrum, to the experimental spectrum for the dyad and pentad regions of 12CD4 and to a spectrum obtained from variational calculation and from ab initio DMS (TheoReTS information system http://theorets.univ-reims.fr or http://theorets.tsu.ru ).
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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 | 0.001 | 0.001 |
| 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 | 0.001 | 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".