Machine learning-driven flavoromics: Decoding stage-specific volatile compound dynamics and sensory deterioration in...

Infant formula (IF) is a vital nutritional source for infants. However, its sensory quality deteriorates during prolonged storage, impacting consumer acceptance. This study investigated the stage-specific sensory deterioration mechanisms and the predictive modeling of IFs during storage by integrating flavoromics, fatty acid dynamics, and machine learning. Quantitative descriptive analysis identified six key attributes driving quality loss, with one-stage IF showing the earliest and most pronounced decline. Volatile compound profiling revealed aldehydes (hexanal, octanal) and ketones as dominant off-flavor markers, correlating with lipid oxidation pathways. Fatty acid analysis showed the degradation of polyunsaturated fatty acids, particularly linoleic and α-linolenic acid, as key drivers of off-flavor generation. Using only six lipid-oxidation-derived volatiles, Random Forest and XGBoost models accurately predicted stage-specific sensory scores (with R² > 0.85), directly linking fatty acid oxidation to flavor deterioration. This work establishes lipid oxidation as predominant degradation mechanism and provides practical, data-driven tool for shelf-life optimization.