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.
TY - JOUR
AU - Agatonovic-Kustrin, Snezana
AU - Ristivojević, Petar
AU - Gegechkori, Vladimir
AU - Litvinova, Tatiana M.
AU - W. Morton, David
PY - 2020
UR - http://cherry.chem.bg.ac.rs/handle/123456789/4302
AB - 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.
T2 - Applied Sciences
T1 - Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques
VL - 10
IS - 20
SP - 7294
DO - 10.3390/app10207294
ER -
@article{
author = "Agatonovic-Kustrin, Snezana and Ristivojević, Petar and Gegechkori, Vladimir and Litvinova, Tatiana M. and W. Morton, David",
year = "2020",
url = "http://cherry.chem.bg.ac.rs/handle/123456789/4302",
abstract = "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.",
journal = "Applied Sciences",
title = "Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques",
volume = "10",
number = "20",
pages = "7294",
doi = "10.3390/app10207294"
}
Agatonovic-Kustrin S, Ristivojević 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
Agatonovic-Kustrin, S., Ristivojević, P., Gegechkori, V., Litvinova, T. M.,& W. Morton, D. (2020). Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques.
Applied Sciences, 10(20), 7294.
https://doi.org/10.3390/app10207294
Agatonovic-Kustrin Snezana, Ristivojević Petar, Gegechkori Vladimir, Litvinova Tatiana M., W. Morton David, "Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques" 10, no. 20 (2020):7294,
https://doi.org/10.3390/app10207294 .
