Comprehensive Classification and Regression Modeling of Wine Samples Using H NMR Spectra.

Recently, H NMR (nuclear magnetic resonance) spectroscopy was presented as a viable option for the quality assurance of foods and beverages, such as wine products. Here, a complex chemometric analysis of red and white wine samples was carried out based on their H NMR spectra. Extreme gradient boosting (XGBoost) machine learning algorithm was applied for the wine variety classification with an iterative double cross-validation loop, developed during the present work.