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Article

Rapid Classification and Recognition Method of the Species and Chemotypes of Essential Oils by ATR-FTIR Spectroscopy Coupled with Chemometrics

by
Eleonora Truzzi
1,†,
Caterina Durante
2,†,
Davide Bertelli
1,*,
Benedetta Catellani
1,
Samuele Pellacani
2 and
Stefania Benvenuti
1
1
Department of Life Sciences, University of Modena and Reggio Emilia, Via G. Campi 103, 41125 Modena, Italy
2
Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Via G. Campi 103, 41125 Modena, Italy
*
Author to whom correspondence should be addressed.
†
These authors have contributed equally to this work and share first authorship.
Molecules 2022, 27(17), 5618; https://doi.org/10.3390/molecules27175618
Submission received: 29 June 2022 / Revised: 28 July 2022 / Accepted: 29 August 2022 / Published: 31 August 2022
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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Abstract

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.
Keywords: partial least squares discriminant analysis (PLS-DA); principal component analysis (PCA); multivariate statistical analyses; chemotypes; attenuated total reflectance-Fourier transform infrared spectroscopy 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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MDPI and ACS Style

Truzzi, E.; Durante, C.; Bertelli, D.; Catellani, B.; Pellacani, S.; Benvenuti, S. Rapid Classification and Recognition Method of the Species and Chemotypes of Essential Oils by ATR-FTIR Spectroscopy Coupled with Chemometrics. Molecules 2022, 27, 5618. https://doi.org/10.3390/molecules27175618

AMA Style

Truzzi E, Durante C, Bertelli D, Catellani B, Pellacani S, Benvenuti S. Rapid Classification and Recognition Method of the Species and Chemotypes of Essential Oils by ATR-FTIR Spectroscopy Coupled with Chemometrics. Molecules. 2022; 27(17):5618. https://doi.org/10.3390/molecules27175618

Chicago/Turabian Style

Truzzi, Eleonora, Caterina Durante, Davide Bertelli, Benedetta Catellani, Samuele Pellacani, and Stefania Benvenuti. 2022. "Rapid Classification and Recognition Method of the Species and Chemotypes of Essential Oils by ATR-FTIR Spectroscopy Coupled with Chemometrics" Molecules 27, no. 17: 5618. https://doi.org/10.3390/molecules27175618

APA Style

Truzzi, E., Durante, C., Bertelli, D., Catellani, B., Pellacani, S., & Benvenuti, S. (2022). Rapid Classification and Recognition Method of the Species and Chemotypes of Essential Oils by ATR-FTIR Spectroscopy Coupled with Chemometrics. Molecules, 27(17), 5618. https://doi.org/10.3390/molecules27175618

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