Obtaining Gas Phase NMR Parameters from Molecular Beam and High-resolution Microwave Spectroscopy
Bibliographic record
Abstract
Microwave spectroscopy and molecular beam resonance methods provide a wealth of information about NMR parameters. For example, nuclear spin rotation tensors provide information about the absolute values of magnetic shielding experienced by nuclei in isolated molecules. Molecular beam resonance methods are capable of yielding both direct and indirect nuclear spin–spin coupling tensors, fundamental data difficult or impossible to obtain by any other method. Finally, electric field gradient tensors at quadrupolar nuclei in isolated molecules are provided by high-resolution rotational spectroscopy. Several examples illustrating the importance of the connection between these spectroscopies are presented. The precise data from microwave spectroscopy and molecular beam resonance methods, together with gas phase NMR data, are also being used as a benchmark to test computational quantum mechanical procedures. Recent progress in this area is allowing scientists to better understand the role of relativistic effects in the interpretation of NMR parameters. Again, several examples from the recent literature are presented.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.002 | 0.003 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.025 | 0.030 |
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".