Discrimination and Measurements of Three Flavonols with Similar Structure Using Terahertz Spectroscopy and Chemometrics

文献类型： 外文期刊

第一作者： Yan, Ling

作者： Yan, Ling;Liu, Changhong;Zheng, Lei;Qu, Hao;Liu, Wei;Zhang, Yan;Zhang, Yan;Yang, Jianbo

作者机构：

关键词： Flavonols; Terahertz spectroscopy; Qualitative identification; Quantitative measurement; Chemometrics

期刊名称：JOURNAL OF INFRARED MILLIMETER AND TERAHERTZ WAVES （ 影响因子：1.768； 五年影响因子：1.876 ）

ISSN： 1866-6892

年卷期： 2018 年 39 卷 5 期

页码：

收录情况： SCI

摘要： Terahertz (THz) technique, a recently developed spectral method, has been researched and used for the rapid discrimination and measurements of food compositions due to its low-energy and non-ionizing characteristics. In this study, THz spectroscopy combined with chemometrics has been utilized for qualitative and quantitative analysis of myricetin, quercetin, and kaempferol with concentrations of 0.025, 0.05, and 0.1 mg/mL. The qualitative discrimination was achieved by KNN, ELM, and RF models with the spectra pre-treatments. An excellent discrimination (100% CCR in the prediction set) could be achieved using the RF model. Furthermore, the quantitative analyses were performed by partial least square regression (PLSR) and least squares support vector machine (LS-SVM). Comparing to the PLSR models, the LS-SVM yielded better results with low RMSEP (0.0044, 0.0039, and 0.0048), higher Rp (0.9601, 0.9688, and 0.9359), and higher RPD (8.6272, 9.6333, and 7.9083) for myricetin, quercetin, and kaempferol, respectively. Our results demonstrate that THz spectroscopy technique is a powerful tool for identification of three flavonols with similar chemical structures and quantitative determination of their concentrations.

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