Exploring New Dimensions: Single and Multi-Block Analysis of Essential Oils Using DBDI-MS and FT-IR for Enhanced Authenticity Control

Rose oil, extracted from Rosa damascena by distillation, is a valuable essential oil (EO) widely used as a flavouring, fragrance and medicinal agent in the food, perfume as well as pharmaceutical industry. Due to its high demand and lack of substitutes rose oil is a lucrative target for adulteration, which does not only deceive consumers, but can also have a severe impact on human health. Advances have been made in authenticity and origin verification of EOs by joining their chromatographic profiles with multivariate analysis in order to identify potential markers or fingerprints for genuineness. However, one-dimensional analyses can be insufficient in capturing the intricacies of natural products and are furthermore destructive, time consuming and require trained personnel. Dielectric barrier discharge ionization mass spectrometry (DBDI-MS) is suitable as a high-throughput analytical method that generates large data arrays, which contain structural information about the analyte. Combining DBDI-MS and Fourier-transform infrared spectroscopy (FT-IR) allows for a multivariate as well as multi-model analysis, which can be tackled by multi- block chemometrics to gain a deeper understanding of the analyte’s characteristics. We herein present a chemometric analysis of commercial rose oil samples using single and multi-block approaches with DBDI-MS and FT-IR. Data was analysed both in an unsupervised and supervised manner and the classification accuracy of chemometric tools (PCA, PLS-DA and SO-PLS-LDA) were compared against each other. DBDI-MS was found the most effective method for discriminating EO quality, indicating its potential as a powerful tool for EO authenticity control ([Fig. 1]).

Fig. 1 Workflow authenticity control of EOs using DBDI-MS and FT-IR. Created with BioRender.com.

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Artikel online veröffentlicht:
16. November 2023