Reverse Curve Fitting Approach for Quantitative Deconvolution of Closely Overlapping Triplets in Fourier Transform Nuclear Magnetic Resonance Spectroscopy Using Odd-Order Derivatives
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Bibliographic record
Abstract
A new deconvolution strategy, reverse curve fitting, was developed to determine peak positions and independent intensities of overlapping Fourier transform (FT) nuclear magnetic resonance (NMR) bands. From the third-order derivative of the overlapping band, the peak position was estimated from its zero-crossing point and the peak intensity was quantitated by partial curve matching with its primary maxima. Every matched peak in the overlapping band was dismembered in turn to weaken the overlap until an independent peak was filtered out. The deconvolution can be refined progressively by manually tuning the peak positions and peak widths. In a simulation study, a closely overlapped 13C NMR triplet (overlapping degrees between 0.5 and 1.0) at a signal-to-noise ratio (SNR) of 20:1 was quantitatively deconvoluted by our reverse curve fitting procedure with a routine denoising technique. The noise interference and denoising technique were also studied in the simulation. A real FT-NMR overlapping band of Ethylbenzene (300 MHz) was satisfactorily deconvoluted and compatible with higher resolution literature spectral data. A more complicated overlapping NMR band of Tetraphenyl porphyrin was studied as well. This new approach to the deconvolutions is applicable to other FT spectroscopies.
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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) | 0.000 | 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) | 0.000 | 0.000 |
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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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