Chemometric Classification and Bioactivity Correlation of Black Instant Coffee and Coffee Bean Extract by Chlorogenic Acid Profiling

Chlorogenic acids (CGAs) play a key role in defining the quality and functionality of coffee products. CGA fingerprints of black instant coffee (BIC) and coffee bean extract (CBE) were profiled using ultra-performance liquid chromatography-mass spectrometry and analyzed by chemometrics. A total of 25 CGAs were identified. The BICs yielded higher levels of major CGAs than the CBEs. Furthermore, chemometrics methods, including principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA), successfully classified the CBEs and the BICs. In vitro cellular antioxidant activity and viability assays between coffee products further confirmed the relationship between phenolic compounds and bioactivities. Compared to the CBEs, the BICs provided higher cellular toxicity and oxidant activity for hepatocellular carcinoma G2 (HepG2) cells. These results demonstrated that CGAs and their derivatives could be markers for studying coffee-related products. This study revealed the unique phenolic profiles of various coffee products, highlighting the differences between whole beans and soluble coffee.