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Characterisation of complex perfume and essential oil blends using multivariate curve resolution-alternating least squares algorithms on average mass spectrum from GC-MS

Citation

Lebanov, L and Tedone, L and Ghiasvand, A and Paull, B, Characterisation of complex perfume and essential oil blends using multivariate curve resolution-alternating least squares algorithms on average mass spectrum from GC-MS, Talanta, 219 Article 121208. ISSN 0039-9140 (2020) [Refereed Article]

Copyright Statement

2020 Elsevier B.V. All rights reserved.

DOI: doi:10.1016/j.talanta.2020.121208

Abstract

Quality control of essential oil blends and the discovery of potential adulterations and product fraud is a significant challenge within the natural oil and perfume industry. In this research, total chromatogram average mass spectra (TCAMS), created from the GC-MS three-way raw data, were employed for the characterisation of complex samples of perfumes and essential oil blends. A multivariate approach for curve resolution was used to resolve the TCAMS of pure essential oils within such perfume and essential oil blends. Resolved TCAMS, in combination with unsupervised pattern recognition approaches revealed the distillation grade and origin of used ylang-ylang oils in perfume mixtures. TCAMS resolved from the essential oil blends were used with a supervised machine learning classification model to identify oils, used in creating the blends. Quantification was performed using a multivariate curve resolution approach, resulting in relative errors of prediction lower than 17.84% with root mean square errors of prediction smaller than 3.43.

Item Details

Item Type:Refereed Article
Keywords:essential oil blend, GC-MS, ylang-ylang, MCR-ALS, average mass spectrum
Research Division:Chemical Sciences
Research Group:Analytical chemistry
Research Field:Separation science
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Lebanov, L (Mr Leo Lebanov)
UTAS Author:Tedone, L (Ms Laura Tedone)
UTAS Author:Ghiasvand, A (Professor Alireza Ghiasvand)
UTAS Author:Paull, B (Professor Brett Paull)
ID Code:139292
Year Published:2020
Web of Science® Times Cited:3
Deposited By:Chemistry
Deposited On:2020-06-06
Last Modified:2020-07-24
Downloads:0

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