Determination of the Polar Compounds in Vegetable Oil by Ultra-Performance Liquid Chromatography–Quadrupole-Time-of-Flight-Mass Spectrometry with Chemometrics

Abstract

High-throughput ultra-performance liquid chromatography–quadrupole time-of-flight mass spectrometry was combined with chemometric tools for the rapid determination of polar components in camellia oil, rapeseed oil, and waste cooking oil. The results were analyzed by two unsupervised methods: principal component analysis (one-way ANOVA, p<.05) and volcano plot analysis (p<.05, fold change ≥2) and supervised method: partial least squares discriminant analysis. The results showed that the oils were correctly classified based on their polar components. The first three principal components reflected most detail with a cumulative contribution rate of 84.67% using principal component analysis. The prediction accuracy was close to 100% using partial least squares discriminant analysis. Nineteen components were screened by principal component analysis; twelve were preliminary identified as palmitamide, phytosphingosine, eicosasphinganine, 1-monopalmitin, glyceryl monooleate, glyceryl monostearate, 1α-hydroxyvitamin D2, 1-linoleoyl glycerol, oleamide, sphinganine, stearamide, and linoleic acid. The proposed method may be applied to effectively and accurately authenticate edible oils.

Keywords:

• Partial least squares discriminant analysis
• polar component
• principal component analysis
• ultra-performance liquid chromatography–quadrupole time-of-flight mass spectrometry
• vegetable oil

Additional information

Funding

This study was funded by the National Natural Science Foundation of China (31560478, 31471647), the Key Technologies R & D Program of Jiangxi Province (20161BBF60095, 20152ACF60012), the Natural Science Foundation of Jiangxi (20171ACB21015), and the Program from State Key Laboratory of Food Science and Technology (SKLF-ZZB-201513).