Identification of Variety and Prediction of Chemical Composition in Cocoa Beans (Theobroma cacao L.) by FT-MIR Spectroscopy and Chemometrics

Cocoa is rich in polyphenols and alkaloids that act as antioxidants, anticarcinogens, and anti-inflammatories. Analytical methods commonly used to determine the proximal chemical composition of cocoa, total phenols, and antioxidant capacity are laborious, costly, and destructive. It is important to develop fast, simple, and inexpensive methods to facilitate their evaluation. Chemometric models were developed to identify the variety and predict the chemical composition (moisture, protein, fat, ash, pH, acidity, and phenolic compounds) and antioxidant capacity (ABTS and DPPH) of three cocoa varieties. SIMCA model showed 99% reliability. Quantitative models were developed using the PLS algorithm and favorable statistical results were obtained for all models: 0.93 < R(2)c < 0.98 (R(2)c: calibration determination coefficient); 0.03 < SEC < 4.34 (SEC: standard error of calibration). Independent validation of the quantitative models confirmed their good predictive ability: 0.93 < R(2)v < 0.97 (R2v: validation determination coefficient); 0.04 < SEP < 3.59 (SEP: standard error of prediction); 0.08 < % error < 10.35). SIMCA model and quantitative models were applied to five external cocoa samples, obtaining their chemical composition using only 100 mg of sample in less than 15 min. FT-MIR spectroscopy coupled with chemometrics is a viable alternative to conventional methods for quality control of cocoa beans without using reagents, and with the minimum sample preparation and quantity.