Journal
MOLECULES
Volume 27, Issue 17, Pages -Publisher
MDPI
DOI: 10.3390/molecules27175618
Keywords
partial least squares discriminant analysis (PLS-DA); principal component analysis (PCA); multivariate statistical analyses; chemotypes; attenuated total reflectance-Fourier transform infrared spectroscopy
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In this study, the applicability of ATR-FTIR and chemometric tools in recognizing essential oils was evaluated, demonstrating their potential for sensitive and accurate differentiation of different types of essential oil samples.
In the present work, the applicability of attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, coupled with chemometric tools in recognizing essential oils (EOs) for routine control, was evaluated. EOs belonging to Mentha, Cymbopogon, and Lavandula families and to S. rosmarinus and T. vulgaris species were analyzed, and the performance of several untargeted approaches, based on the synergistic combination of ATR-FTIR and Partial Least Squares Discriminant Analysis (PLS-DA), was tested to classify the species and chemotypes. Different spectra pre-processing methods were employed, and the robustness of the built models was tested by means of a Receiver Operating Characteristic (ROC) curve and random permutations test. The application of these approaches revealed fruitful results in terms of sensitivity and specificity, highlighting the potentiality of ATR-FTIR and chemometrics techniques to be used as a sensitive, cost-effective, and rapid tool to differentiate EO samples according to their species and chemotype.
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