Automatic NMR Spectral Profiling of Commercial Cow’s Milk
Why this work is in the frame
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Bibliographic record
Abstract
MagMet is a program capable of automatically processing and profiling one-dimensional (1D) 1 H NMR spectra of complex mixtures of small molecules. We have previously adapted MagMet for the automated analysis of human biofluids, including filtered serum and fecal extracts as well as beverages such as wine and beer. In this study, we have developed a new version of MagMet (MagMet-M) capable of profiling the 1D 1 H NMR spectra of commercial cow’s milk acquired at 700 MHz. This version of MagMet contains a library of 81 abundant, small molecule metabolites commonly detected in commercial cow’s milk samples. MagMet-M was optimized to accurately identify and quantify these metabolites in four types of commercial cow’s milk with varying milk fat content. The performance of the automated profiling by MagMet-M was evaluated by comparison to manual profiling using the commercial software Chenomx (version 8.3). Good agreement was observed between the two programs, with overall median and mean absolute percent error of 5 and 9%, respectively. Furthermore, automated analysis by MagMet-M is more than ten times faster than manual analysis, making MagMet-M suitable for high throughput applications. MagMet is available at https://www.magmet.ca .
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Full frame distilled prediction
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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.007 |
| Science and technology studies | 0.000 | 0.002 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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 it