Integration of surface-enhanced Raman spectroscopy (SERS) and machine learning tools for coffee beverage...

Surface-enhanced Raman spectroscopy (SERS) is a powerful tool for molecule identification. However, profiling complex samples remains a challenge because SERS peaks are likely to overlap, confounding features when multiple analytes are present in a single sample. In addition, SERS often suffers from high variability in signal enhancement due to nonuniform SERS substrate. The machine learning classification techniques widely used for facial recognition are excellent tools to overcome the complexity of SERS data interpretation. Herein, we reported a sensor for classifying coffee beverages by integrating SERS, feature extractions, and machine learning classifiers. A versatile and low-cost SERS substrate, called nanopaper, was used to enhance Raman signals of dilute compounds in coffee beverages. Two classic multivariate analysis techniques, Principal Component Analysis (PCA) and Discriminant Analysis of Principal Components (DAPC), were used to extract the significant spectral features, and the performance of various machine learning classifiers was evaluated. The combination of DAPC with Support Vector Machine (SVM) or K-Nearest Neighbor (KNN) shows the best performance for classifying coffee beverages. This user-friendly and versatile sensor has the potential to be a practical quality-control tool for the food industry.