Novel Method for Quantifying Molecular Orientation by Polarized Raman Spectroscopy: A Comparative Simulations Study
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Bibliographic record
Abstract
Polarized Raman spectroscopy is widely used to quantify the level of molecular orientation of various types of materials. By using a simplified procedure we call the depol (depolarization) constant (DC) method, since it assumes that the depolarization ratio is a constant. However, our ability to quantify orientation by using the DC method is often limited by the need for a completely isotropic sample showing the same chemical and phase composition as the oriented sample of interest to obtain information on the depolarization ratio. In this paper, we propose a new method for orientation quantification, the most probable distribution (MPD) method, based on the hypothesis that the population distribution is the most probable one. In contrast to the conventional DC procedure, this new method does not require knowledge of the depolarization ratio and eliminates the assumption that it does not evolve on orientation. Simulations show the wide applicability of the MPD method for large sections of the 〈P2〉 〈P4〉 diagram, especially for coordinates that are most likely to be observed in experimental conditions. They also highlight the significant inaccuracies produced by the conventional DC method due to depolarization ratio errors.
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Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 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)
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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