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Open AccessArticle

Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques

1
Department of Pharmaceutical and Toxicological Chemistry named after Arzamastsev of the Institute of Pharmacy, I.M. Sechenov First Moscow State Medical University (Sechenov University), Moscow 119991, Russia
2
School of Pharmacy and Biomedical Sciences, La Trobe Institute for Molecular Sciences, La Trobe University, Edwards Rd, Bendigo 3550, Australia
3
Department of Analytical Chemistry, University of Belgrade-Faculty of Chemistry, Studentski trg 12–16, 11000 Belgrade, Serbia
4
Department of Pharmacy, Institute of Pharmacy, I.M. Sechenov First Moscow State Medical University (Sechenov University), 119991 Moscow, Russia
*
Author to whom correspondence should be addressed.
Appl. Sci. 2020, 10(20), 7294; https://doi.org/10.3390/app10207294
Received: 21 September 2020 / Revised: 11 October 2020 / Accepted: 15 October 2020 / Published: 19 October 2020
(This article belongs to the Special Issue Recent Trends in FTIR Spectroscopy)
Essential oils are highly volatile, aromatic concentrated extracts from plants with wide applications. In this study, fast, easy-to-use attenuated total reflection Fourier-transform infrared spectroscopy (ATR-FTIR) was combined with chemometric techniques to verify essential oils’ taxonomy and purity. Principal component analysis (PCA) clustered 30 essential oil samples into three different groups based on plant botanical family and concentration. The first group contained highly concentrated oils from the Asteraceae family, the second group contained highly concentrated oils from the Lamiaceae family, while the last group contained three highly concentrated essential oils from different botanical families and commercial-grade essential oils. Thus, commercial-grade oil samples did not cluster with the corresponding concentrated oil samples despite their similar spectral patterns or botanical family. A loading plot identified infrared (IR) bands that correspond to carbonyl, vinyl, methyl and methylene group vibrations as the most important spectral bands that can be used as marker bands for discrimination between different botanical plant family groups. Hierarchical cluster analysis (HCA) confirmed the results obtained by PCA. ATR-FTIR spectroscopy combined with chemometric algorithms provides a direct and non-destructive method for chemotaxonomic classification of medicinal and aromatic essential oils and an assessment of their purity. View Full-Text
Keywords: essential oils; ATR-FTIR; principal component analysis; chemometrics; hierarchical cluster analysis; quality evaluation essential oils; ATR-FTIR; principal component analysis; chemometrics; hierarchical cluster analysis; quality evaluation
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MDPI and ACS Style

Agatonovic-Kustrin, S.; Ristivojevic, P.; Gegechkori, V.; Litvinova, T.M.; W. Morton, D. Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques. Appl. Sci. 2020, 10, 7294. https://doi.org/10.3390/app10207294

AMA Style

Agatonovic-Kustrin S, Ristivojevic P, Gegechkori V, Litvinova TM, W. Morton D. Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques. Applied Sciences. 2020; 10(20):7294. https://doi.org/10.3390/app10207294

Chicago/Turabian Style

Agatonovic-Kustrin, Snezana; Ristivojevic, Petar; Gegechkori, Vladimir; Litvinova, Tatiana M.; W. Morton, David. 2020. "Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques" Appl. Sci. 10, no. 20: 7294. https://doi.org/10.3390/app10207294

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