氢化大豆油中反式脂肪酸的太赫兹光谱分析
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(1.哈尔滨商业大学计算机与信息工程学院 黑龙江省电子商务与信息处理重点实验室 哈尔滨 150028;2.东北农业大学食品学院 哈尔滨 150030)

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国家自然科学基金项目(32072259)


THz Spectroscopic Analysis of Trans-fatty Acids in Hydrogenated Soybean Oil
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(1.School of Computer and Information Engineering of Harbin University of Commerce/Heilongjiang Provincial Key Laboratory of E-Commerce and Information Processing, Harbin 150028;2.School of Food Science, Northeast Agricultural University, Harbin 150030

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    摘要:

    利用太赫兹(THz)光谱技术对氢化大豆油中反式脂肪酸(TFAs)进行分析。通过傅里叶变换将氢化大豆油的THz时域谱变换为频域谱,利用光学参数计算出折射率谱和吸收谱。为了研究氢化大豆油中TFAs在太赫兹波段的吸收特性,选择密度泛函理论(DFT)中的RB3LYP和6-311G (d, p)基组对氢化大豆油中的几种主要的反式油酸和反式亚油酸进行几何构型优化及振动频率计算,为氢化大豆油中TFAs的组成和定性分析提供理论依据。利用LS-SVR建立氢化大豆油中TFAs含量的预测模型,并与PLS和SVR模型比较,结果表明LS-SVR效果最佳, RMSEP为0.3246, R2为0.9792,RSD为3.81%,能够满足实际检测需求。采用PSO算法对LS-SVR模型参数进行优化,并与GS和GA优化方法比较,选择出最佳参数组合。优化后的LS-SVR模型的RMSEP为0.0763,R2为0.9989,RSD为0.90%,显著提高了预测精度。本研究为利用太赫兹光谱技术实现氢化大豆油中TFAs的快速检测奠定基础。

    Abstract:

    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 R2 was 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, R2 and 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.

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王立琦,王睿莹,姚静,张海荣,吴莹妃,崔月,邱泽国,于殿宇.氢化大豆油中反式脂肪酸的太赫兹光谱分析[J].中国食品学报,2022,22(12):282-289

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  • 收稿日期:2022-04-10
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  • 在线发布日期: 2023-01-09
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