| Item | Details |
|---|---|
| Platform | Comprehensive two-dimensional GC-TOF MS (GC×GC-TOF MS) for volatiles boiling at 50–260 °C at atmospheric pressure |
| Identification | ChromaTOF annotation with dual verification — standard spectral-library matching plus retention index (RI) calculated from C7–C30 n-alkanes — yielding Level 1 identifications |
| Quantification | Single-point semi-quantification with isotope internal standards; relative content from peak-area ratios (μg/g solids, μg/mL liquids) with normalization |
| ROAV Odor Activity | ROAV calculated from odor thresholds and relative content to identify the compounds that truly drive flavor — not merely the most abundant ones |
| Sensory-Flavor Mapping | Sensory flavor notes annotated via the Flavordb database, translating "compound differences" into "flavor differences" |
| Module | Analysis Content |
|---|---|
| Data Pre-analysis | 1D / 2D / 3D total ion chromatograms (TIC) · annotation and identification counts · intergroup Venn diagrams · relative-content analysis · odor thresholds and ROAV analysis |
| Basic Analysis | Compound-class annotation (hydrocarbons/aldehydes/esters/acids/ketones/alcohols/ethers/phenols/heterocycles; PubChem + ClassyFire) · HMDB classification · KEGG annotation and functional classification · PCA / PLS-DA / OPLS-DA (permutation tests, S-plots, VIP) · cluster heatmaps and sample hierarchical clustering |
| Differential Analysis | Differential compound screening (P < 0.05 and VIP > 1) · Venn diagrams · heatmaps and correlation heatmaps · K-means clustering · Z-score plots · volcano plots · bar / box / violin plots |
| Sensory Analysis | Sensory-note radar charts (frequency / content) · ROAV scatter plots of differential flavor compounds · sensory-note–compound association networks · flavor-note Sankey diagrams · flavor wheels of differential compounds |
| Advanced Analysis | KEGG pathway enrichment (bar / bubble plots, pathway networks, differential enrichment scores) · machine-learning biomarker screening (random-forest feature importance) |







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