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Molecules 2017, 22(8), 1339; doi:10.3390/molecules22081339

Chemometric Analysis of Lavender Essential Oils Using Targeted and Untargeted GC-MS Acquired Data for the Rapid Identification and Characterization of Oil Quality

1
Land and Water, CSIRO, P.O. Box 2583, Dutton Park, QLD 4102, Australia
2
Australian Centre for Research on Separation Science, School of Applied Sciences, RMIT University, Melbourne, VIC 3001, Australia
3
Faculty of Science, Engineering and Technology, Swinburne University of Technology, Hawthorn, VIC 3122, Australia
4
Technical Development, Seqirus, 63 Poplar Road, Parkville, VIC 3052, Australia
*
Author to whom correspondence should be addressed.
Received: 21 July 2017 / Revised: 8 August 2017 / Accepted: 8 August 2017 / Published: 11 August 2017
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Abstract

Standard raw material test methods such as the ISO Standard 11024 are focused on the identification of lavender oil and not the actual class/quality of the oil. However, the quality of the oil has a significant effect on its price at market. As such, there is a need for raw material tests to identify not only the type of oil but its quality. This paper describes two approaches to rapidly identifying and classifying lavender oil. First, the ISO Standard 11024 test method was evaluated in order to determine its suitability to assess lavender oil quality but due to its targeted and simplistic approach, it has the potential to miss classify oil quality. Second, utilizing the data generated by the ISO Standard 11024 test methodology, an untargeted chemometric predicative model was developed in order to rapidly assess and characterize lavender oils (Lavandula angustifolia L.) for geographical/environmental adulteration that impact quality. Of the 170 compounds identified as per the ISO Standard 11024 test method utilizing GC-MS analyses, 15 unique compounds that greatly differentiate between the two classes of lavender were identified. Using these 15 compounds, a predicative multivariate chemometric model was developed that enabled lavender oil samples to be reliably differentiated based on quality. A misclassification analysis was performed and it was found that the predictions were sound (100% matching rate). Such an approach will enable producers, distributers, suppliers and manufactures to rapidly screen lavender essential oil. The authors concede that the validation and implementation of such an approach is more difficult than a conventional chromatographic assay. However, the rapid, reliable and less problematic screening is vastly superior and easily justifies any early implementation validation difficulties and costs. View Full-Text
Keywords: environmental adulteration; geographical adulteration gas chromatography; mass spectrometry; predictive chemometric modelling environmental adulteration; geographical adulteration gas chromatography; mass spectrometry; predictive chemometric modelling
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Beale, D.J.; Morrison, P.D.; Karpe, A.V.; Dunn, M.S. Chemometric Analysis of Lavender Essential Oils Using Targeted and Untargeted GC-MS Acquired Data for the Rapid Identification and Characterization of Oil Quality. Molecules 2017, 22, 1339.

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