THz Spectroscopic Analysis of Trans-fatty Acids in Hydrogenated Soybean Oil

被引：0
|
作者：
Liqi W. [1 ]
Ruiying W. [1 ]
Jing Y. [1 ]
Hairong Z. [1 ]
Yingfei W. [1 ]
Yue C. [1 ]
Zeguo Q. [1 ]
Dianyu Y. [2 ]
机构：
[1] School of Computer and Information Engineering, Harbin University of Commerce, Heilongjiang Provincial Key Laboratory of E-Commerce and Information Processing, Harbin
[2] School of Food Science, Northeast Agricultural University, Harbin
来源：
Journal of Chinese Institute of Food Science and Technology | 2022年 / 22卷 / 12期
关键词：
density functional theory (DFT); hydrogenated soybean oil; least square support vector regression (LS-SVR); Terahertz spectroscopy (THz); trans-fatty acids (TFAs);
D O I：
10.16429/j.1009-7848.2022.12.028
中图分类号：
学科分类号：
摘要：
This paper presented an analysis method of TFAs in hydrogenated soybean oil based on THz spectroscopy. The THz time domain spectrum of hydrogenated soybean oil was transformed into frequency domain spectrum by Fourier transform, and the refractive index and absorption spectra were calculated by using the optical parameters. In order to study the absorption characteristics of TFAs in hydrogenated soybean oil in terahertz band, the RB3LYP in DFT and 6-311G (d, p) were adopted for optimizing the geometric configuration and calculating vibration frequency of the several major trans oleic acids and trans linoleic acids in hydrogenated soybean oil. These studies laid a theoretical basis for the composition and qualitative analysis of TFAs in hydrogenated soybean oil. The prediction model of TFAs content in hydrogenated soybean oil was established by LS-SVR, and compared with PLS and SVR models. The prediction results demonstrated that the LS - SVR model was the best one. The RMSEP was 0.3246, the determination coefficient R2was 0.9792, and the RSD was 3.81%, which could meet the actual detection requirements. Then, PSO algorithm was used to optimize the parameters of LS-SVR model, and compared with GS and GA optimization methods, the optimal parameter combination was selected. The RMSEP, R2and RSD of the optimized LS-SVR model were 0.0763, 0.9989 and 0.90%, respectively, which significantly improved the prediction accuracy. This study laid a foundation for the rapid detection of TFAs in hydrogenated soybean oil by terahertz spectroscopy. © 2022 Chinese Institute of Food Science and Technology. All rights reserved.
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页码：282 / 289
页数：7
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