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Essential oil quality and purity evaluation via ft-ir spectroscopy and pattern recognition techniques
journal contributionposted on 18.01.2021, 06:44 by Snezana Kustrin, P Ristivojevic, V Gegechkori, TM Litvinova, David Morton
© 2020 by the authors. Licensee MDPI, Basel, Switzerland. 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.
JournalApplied Sciences (Switzerland)
Pagination12p. (p. 1-12)
Rights StatementThe Author reserves all moral rights over the deposited text and must be credited if any re-use occurs. Documents deposited in OPAL are the Open Access versions of outputs published elsewhere. Changes resulting from the publishing process may therefore not be reflected in this document. The final published version may be obtained via the publisher’s DOI. Please note that additional copyright and access restrictions may apply to the published version.
Science & TechnologyPhysical SciencesTechnologyChemistry, MultidisciplinaryEngineering, MultidisciplinaryMaterials Science, MultidisciplinaryPhysics, AppliedChemistryEngineeringMaterials SciencePhysicsessential oilsATR-FTIRprincipal component analysischemometricshierarchical cluster analysisquality evaluationINFRARED SPECTROSCOPYADULTERATIONOFFICINALISLAMIACEAE