Formulation analysis of functional fragrance via polar-gradient extraction method and chemometrics pattern recognition

Meijin Wang; Wanru Wang; Xiaohua Zhang; Guilin Dai; Kewen Tang

doi:10.1016/j.talanta.2024.126121

Formulation analysis of functional fragrance via polar-gradient extraction method and chemometrics pattern recognition

Talanta. 2024 Apr 25:275:126121. doi: 10.1016/j.talanta.2024.126121. Online ahead of print.

Authors

Meijin Wang¹, Wanru Wang¹, Xiaohua Zhang², Guilin Dai¹, Kewen Tang³

Affiliations

¹ Department of Chemistry and Chemical Engineering, Hunan Institute of Science and Technology, Yueyang, China.
² Department of Chemistry and Chemical Engineering, Hunan Institute of Science and Technology, Yueyang, China. Electronic address: xhzhang12023022@hnist.edu.cn.
³ Department of Chemistry and Chemical Engineering, Hunan Institute of Science and Technology, Yueyang, China. Electronic address: tangkewen@sina.com.

PMID: 38688086
DOI: 10.1016/j.talanta.2024.126121

Abstract

In this study, characteristic components of 15 natural flavors was analyzed by the polar-gradient extraction (PGE) technique in combination with GC-MS and chemometrics pattern recognition. The obtained results were utilized for the traceability of 4 functional fragrance formulations. The optimal PGE system consisting of 5 different polar solvents, was developed based on similarity-intermiscibility theory. Four chemometrics pattern recognition models including PCA, HCA, PLS-DA, and OPLS-DA were constructed based on the characteristic component database constituting 15 natural flavors. These models were used to trace 4 functional fragrance formulations. The experimental results obtained were found to be satisfactory and accurate. The combination of PGE technique and chemometric pattern recognition methods provides theoretical guidance for the analysis of characteristic components of natural flavors and the traceability of functional fragrance formulations. This approach can be promoted in various fields such as food, traditional Chinese medicine, and cosmetics.

Keywords: Chemometrics; Functional fragrance formulations; GC-MS; Natural flavors; Polar-gradient extraction.