Development of a LC-QTOF-MS based dilute-and-shoot approach for the botanical discrimination of honeys
Bibliographic record
Abstract
Honeys of particular botanical origins can be associated with premium market prices, a trait which also makes them susceptible to fraud. Currently available authenticity testing methods for botanical classification of honeys are either time-consuming or only target a few "known" types of markers. Simple and effective methods are therefore needed to monitor and guarantee the authenticity of honey. In this study, a 'dilute-and-shoot' approach using liquid chromatography (LC) coupled to quadrupole time-of-flight-mass spectrometry (QTOF-MS) was applied to the non-targeted fingerprinting of honeys of different floral origin (buckwheat, clover and blueberry). This work investigated for the first time the impact of different instrumental conditions such as the column type, the mobile phase composition, the chromatographic gradient, and the MS fragmentor voltage (in-source collision-induced dissociation) on the botanical classification of honeys as well as the data quality. Results indicated that the data sets obtained for the various LC-QTOF-MS conditions tested were all suitable to discriminate the three honeys of different floral origin regardless of the mathematical model applied (random forest, partial least squares-discriminant analysis, soft independent modelling by class analogy and linear discriminant analysis). The present study investigated different LC-QTOF-MS conditions in a "dilute and shoot" method for honey analysis, in order to establish a relatively fast, simple and reliable analytical method to record the chemical fingerprints of honey. This approach is suitable for marker discovery and will be used for the future development of advanced predictive models for honey botanical origin.
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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 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 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".