Jabuticabas are wild fruits native to Brazil, and their peels, the main residue from jabuticaba processing, contain significant amounts of bioactive compounds, which are mostly phenolics. Conventional methods based on the estimation of total extractable phenolics (TEP-Folin-Ciocalteau) or total monomeric anthocyanins (TMA) have limitations and may not reflect the actual antioxidant potential of these peels. Analytical methods, such as high-performance liquid chromatography (HPLC), are more appropriate for the quantification of specific phenolics, and can be used as a reference for the construction of mathematical models in order to predict the amount of compounds using simple spectroscopic analysis, such as Fourier Transform Infrared Spectroscopy (FTIR). Therefore, the objectives of this study were (i) to evaluate the composition of specific polyphenols in flours prepared from jabuticaba peels and verify their correlation with TEP and TMA results from a previous study, and (ii) to employ FTIR coupled with chemometrics to predict the concentrations of these polyphenols in jabuticaba peel flours (JPFs) using HPLC as a reference method. Cyanidin-3-glucoside (C3G), ellagic acid (EA) and delphinidin-3-glucoside (D3G) were the main polyphenols found in the samples. The C3G contents ranged from 352.33 mg/100 g (S10) to 1008.73 mg/100 g (S22), with a strong correlation to TMA (r = 0.97; p = 0.00) and a moderate correlation to TEP (r = 0.45; p = 0.02). EA contents ranged from 163.65 mg/100 g (S23) to 334.69 mg/100 g (S11), with a moderate to strong correlation to TEP (r = 0.69; p = 0.00). The D3G values ranged from 94.99 mg/100 g (S10) to 203.36 mg/100 g (S5), with strong correlations to TMA (r = 0.91; p = 0.00) and C3G levels (r = 0.92; p = 0.00). The developed partial least squares-PLS models based on FTIR data provided satisfactory predictions of C3G and EA levels, reasonably matching those of HPLC.
Keywords: FTIR; PLS; cyanidin-3-O-glucoside; delphinidin-3-O-glucoside; ellagic acid; jabuticaba.