Application of FTIR-ATR to Moscatel dessert wines for prediction of total phenolic and flavonoid contents and antioxidant capacity

Fourier transform infrared spectroscopy (FTIR) attenuated total reflectance (ATR) was applied for the determination of total phenolic and flavonoid contents and antioxidant capacity (DPPH and FRAP assays) in Moscatel dessert wines (n = 56). Prediction models were developed for the referred parameters using Partial Least Squares (PLS) considering the spectral region 1800-900 cm(-1). The determination coefficients (r(2)) values in the calibration models ranged from 0.670 to 0.870. Cross validation (leave-one-out technique) was applied to the data. Root mean square errors of calibration (RMSEC) and cross validation (RMSECV) as well as the relative errors of prediction (REP) were calculated. Minimum errors of prediction were obtained for total flavonoid content (0.2%) and maximum values (22%) for antioxidant capacity measured by FRAP. The proposed method may be used for rapid screening of total phenolic and flavonoid contents in Moscatel dessert wines. The implemented methodologies may also be used to get rough estimates for DPPH and FRAP antioxidant capacities. (C) 2013 Elsevier Ltd. All rights reserved.