Abstract
A methodology based on Fourier transform infrared spectroscopy with attenuated total reflectance sampling technique, combined with multivariate analysis, was developed to monitor adulteration of extra virgin olive oil (EVOO) with peanut oil (PEO). Principal components regression (PCR), partial least squares regression (PLS-R), and linear discriminant analysis (LDA) allowed quantification of percentage of adulteration based on spectral data of 192 samples. Wavenumbers associated with the biochemical differences among several types of edible oils were investigated by principal component analysis. Two sets of frequencies were selected in order to establish a robust regression model. Set A consisted on the frequency regions from 600 to 1,800 cm−1 and from 2,750 to 3,050 cm−1. Set B comprised 17 discrete peak absorbance frequencies for which the communality value was higher than 0.6. Analysis of an external set of 25 samples allowed the validation and evaluation of the predictability of the models. When using a specific set of discrete peak absorbance frequencies, the R2 coefficients for the prediction were 0.960 and 0.977, and the root mean square error (RMSE) were 1.49 and 1.05% V/V when using the PCR or PLS-R models, respectively. LDA was successful in the binary classification presence/absence of PEO in adulterated EVOO (with 5% V/V of less of PEO). LDA provided 92.3% correct classification for the calibration set and 88.3% correct classification when cross-validated. The lowest detectable concentration of PEO in EVOO was the lowest adulteration level studied, 0.5% V/V.