Robust Multiclass Feature Selection for the Authentication of Honey Botanical Origin via Nontargeted LC-MS Analysis
Bibliographic record
Abstract
Honey is one of the most frequently frauded foods due to the high market price of certain kinds of monofloral honey. Traditional authentication methods involving pollen or targeted analysis have limitations that can be manipulated by fraudsters. Nontargeted analysis of honey via liquid chromatography–mass spectrometry (LC-MS) can provide data on thousands of chemical features. However, most studies that train machine learning models for food authentication have sample sizes in the tens or hundreds, which introduces the problem of overfitting when working with such a large feature-to-sample ratio. Herein, a recursive feature elimination (RFE) pipeline was developed specifically to address the challenges of optimizing the honey chemical fingerprint for multiclass machine learning classifiers on a limited number of samples with imperfect labels. A support vector machine was used for both RFE and classification to reduce the 2028 nontargeted features down to just 54 features (a 97.3% reduction) without any loss of classification performance. The resulting model was a 6-class classifier, capable of identifying monofloral blueberry, buckwheat, clover, goldenrod, linden, or other honey with a nested cross-validation Matthews correlation coefficient (MCC) of 0.803 ± 0.046. The development of a k -nearest neighbors filter and the decision to continue the RFE process beyond the iteration with the highest classification score were instrumental in achieving this outcome. This work shows a complete pipeline that automates feature selection from nontargeted LC-MS spectra when working with a limited number of samples and imperfect labels. This process can also be expanded to other food groups and spectral data.
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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 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 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) | 0.002 | 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".