FTIR and PLS-regression in the evaluation of bioactive amines, total phenolic compounds and antioxidant potential of dark chocolates

[Display omitted] •Analysis of phenolics, amines and antioxidant activity by FTIR was possible.•FTIR allowed prediction of spermidine, cadaverine, tryptamine, tyramine in chocolate.•FTIR allowed prediction of antioxidant activity by DPPH and Rancimat(R).•FTIR PLS-regression correlated with results from conventional methods.•FTIR PLS-regression indicate that amines act as antioxidants in chocolates. Cloning techniques are used to improve agronomical traits and answer to the demand for fine chocolate. The objective of this study was to predict the concentrations of bioactive amines, phenolic compounds, and the antioxidant potential of dark monoclonal chocolate from nine fine cocoa varieties by FTIR analysis and conventional techniques. Total phenolic compounds, bioactive amines and antioxidant activity varied significantly among chocolates. The antioxidant activity was also affected by the analytical method (DPPH vs. Rancimat). Chemometric models based on FTIR data provided satisfactory predictions of the concentrations of the amines: spermidine (R2 = 0.92; RMSEP = 0.39; RMSEC = 0.21), tryptamine (R2 = 0.92; RMSEP = 0.41; RMSEC = 0.20), cadaverine (R2 = 0.82; RMSEP = 1.58; RMSEC = 0.75) and tyramine (R2 = 0.87; RMSEP = 1.87; RMSEC = 0.68); as well as phenolic compounds and antioxidant activity by Rancimat® (R2 = 0.98; RMSEP = 0.32; RMSEC = 0.21) and DPPH (R2 = 0.97; RMSEP = 4.05; RMSEC = 1.66). The wavenumbers of amines vibrations are among those that most affected antioxidant prediction models, confirming the contribution of amines to the antioxidant activity of chocolates.