Anthocyanins, typical polyphenol compounds in grape skin, have attracted increasing interest due to their health-promoting properties. In this body of work, five representative anthocyanins (Cy-3-O-glc, Dp-3-O-glc, Pn-3-O-glc, Mv-3-O-glc, and Pt-3-O-glc) were studied using the density functional theory (DFT) to elucidate structure–radical scavenging activity in the relationship and the reaction path underlying the radical-trapping process. Based on thermodynamic parameters involved in HAT, SET-PT, and SPLET mechanisms, along with the structural attributes, it was found that the C4′ hydroxyl group mainly contributes to the radical scavenging activities of the investigated compounds. Pt-3-O-glc exhibits a good antioxidant capacity among the five compounds. The preferred radical scavenging mechanisms vary in different phases. For the Pt-3-O-glc compound, the calculations indicate the thermodynamically favoured product is benzodioxole, rather than o-quinone, displaying considerably reduced energy in double HAT mechanisms. Additionally, the thermodynamic and kinetic calculations indicate that the reaction of ^•OH into the 4′-OH site of Pt-3-O-glc has a lower energy barrier (7.6 kcal/mol), a higher rate constant (5.72 × 10⁹ M⁻¹ s⁻¹), and exhibits potent ^•OH radical scavenging properties. Molecular docking results have shown the strong affinity of the studied anthocyanins with the pro-oxidant enzyme xanthine oxidase, displaying their significant role in inhibiting ROS formation.

The fungicide pyraclostrobin is the main measure used to control apple alternaria blotch in production. To evaluate the potential dietary risks for consumers, the dissipation and terminal residues of pyraclostrobin were investigated using ultra-high performance liquid chromatography–mass spectrometry (UHPLC–MS/MS). Pyraclostrobin in apples was extracted by acetonitrile with 2% ammonia and then purified using primary secondary amine (PSA) and graphitized carbon black (GCB). The method showed good linearity within the concentration range of 0.005–0.1 mg L⁻¹, with a coefficient of determination (R²) ≥ 0.9958. The recoveries ranged from 96.0% to 103.8%, with relative standard deviations (RSDs) between 0.8% and 2.3%. The limit of quantification (LOQ) was 0.01 mg kg⁻¹. Pyraclostrobin dispersible oil suspension was applied in 12 apple fields across China according to good agricultural practices (GAPs). In Beijing and Shandong, the dissipation of pyraclostrobin followed first-order kinetic equations, with a half-life of 11 days. The terminal residues ranged from <0.01 to 0.09 mg kg⁻¹. The national estimated daily intake (NEDI) of pyraclostrobin was compared with the acceptable daily intake (ADI), resulting in risk quotient (RQ_c) of 80.8%. These results suggest that pyraclostrobin poses a low health risk to consumers under GAP conditions and according to recommended dosages.

Foxtail millet is a nutritionally important cereal whose fat and protein content directly influence its nutritional quality and processing properties. To overcome the limitations of traditional detection methods, developing rapid, non-destructive, and interpretable models is essential. A total of 214 samples of the foxtail millet cultivar “Changnong No. 47” were used in this study. The Sparrow Search Algorithm was introduced to screen stable key wavelengths by statistically analyzing their selection frequency. Based on the selected wavelengths, quantitative models were constructed using Partial Least Squares Regression (PLS), Random Forest (RF), and Support Vector Machine. The SHapley Additive exPlanations method was employed to quantify the direction and magnitude of contributions of the key wavelengths within the model. Results show the selection of 13 key wavelengths for fat and 15 for protein. The RF model delivered the best prediction for fat content (R_P² = 0.797, RMSE_P = 0.218%, RPD_P = 2.219), while the PLS model performed best for protein content (R_P² = 0.695, RMSE_P = 0.268%, RPD_P = 1.811). The methodology established in this study can not only be applied to the rapid quality assessment of millet but also be extended to analyze the nutritional components of other grains.