Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques
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 purit...
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MDPI AG
2020-10-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/20/7294 |
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| author | Snezana Agatonovic-Kustrin Petar Ristivojevic Vladimir Gegechkori Tatiana M. Litvinova David W. Morton |
| author_facet | Snezana Agatonovic-Kustrin Petar Ristivojevic Vladimir Gegechkori Tatiana M. Litvinova David W. Morton |
| author_sort | Snezana Agatonovic-Kustrin |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T15:31:25Z |
| format | Article |
| id | doaj.art-4d1d22366b4d4814a343b1761529d9ff |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T15:31:25Z |
| publishDate | 2020-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-4d1d22366b4d4814a343b1761529d9ff2023-11-20T17:36:32ZengMDPI AGApplied Sciences2076-34172020-10-011020729410.3390/app10207294Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition TechniquesSnezana Agatonovic-Kustrin0Petar Ristivojevic1Vladimir Gegechkori2Tatiana M. Litvinova3David W. Morton4Department 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, RussiaDepartment of Analytical Chemistry, University of Belgrade-Faculty of Chemistry, Studentski trg 12–16, 11000 Belgrade, SerbiaDepartment 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, RussiaDepartment of Pharmacy, Institute of Pharmacy, I.M. Sechenov First Moscow State Medical University (Sechenov University), 119991 Moscow, RussiaDepartment 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, RussiaEssential 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.https://www.mdpi.com/2076-3417/10/20/7294essential oilsATR-FTIRprincipal component analysischemometricshierarchical cluster analysisquality evaluation |
| spellingShingle | Snezana Agatonovic-Kustrin Petar Ristivojevic Vladimir Gegechkori Tatiana M. Litvinova David W. Morton Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques Applied Sciences essential oils ATR-FTIR principal component analysis chemometrics hierarchical cluster analysis quality evaluation |
| title | Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques |
| title_full | Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques |
| title_fullStr | Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques |
| title_full_unstemmed | Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques |
| title_short | Essential Oil Quality and Purity Evaluation via FT-IR Spectroscopy and Pattern Recognition Techniques |
| title_sort | essential oil quality and purity evaluation via ft ir spectroscopy and pattern recognition techniques |
| topic | essential oils ATR-FTIR principal component analysis chemometrics hierarchical cluster analysis quality evaluation |
| url | https://www.mdpi.com/2076-3417/10/20/7294 |
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