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基于太赫兹辐射的黄芩苷光谱分析及定量检测

Spectral Analysis and Quantitative Detection of Baicalin Based on Terahertz Radiation

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摘要

采用太赫兹时域光谱系统测试黄芩苷混合物的光谱,发现黄芩苷混合物在0.3~1.5 THz波段具有明显的吸收特征;采用二维相关光谱(2DCOS)算法进行分析后发现,混合物光谱对外扰变量(黄芩苷的浓度)变化敏感。在光谱分析的基础上分别建立了基于支持向量机(SVM)和偏最小二乘法(PLS)的定量分析模型,采用Kenard-Stone(KS)法选择模型的校准集和验证集,引入相关系数和均方根误差评价建模效果。结果表明:基于支持向量机和偏最小二乘法的定量分析模型的预测数据与实际数据均表现出良好的相关性,并且均方根误差较小,能够实现对黄芩苷的定量检测;SVM模型的预测结果优于PLS模型。研究结果为药物质量检测提供了一种新方法,对药物的质量检测具有重要意义。

Abstract

In this study, we used a terahertz time-domain spectroscopy system to evaluate the terahertz spectra of the baicalin mixtures and observed that the mixtures exhibited obvious absorption characteristics in 0.3--1.5 THz. Further, we applied two-dimensional correlation spectroscopy to analyze the terahertz spectra of the mixtures, which were sensitive to the variation in the concentration of baicalin. Herein, two quantitative analysis models were established using the support vector machine (SVM) and partial least squares (PLS) methods, respectively, based on the aforementioned spectral analysis. Subsequently, the KS method was applied to select the calibration set and the verification set for the two models, which were evaluated using the correlation coefficient and the root mean square error (RMSE). The experimental results indicate that a good correlation between the data predicted using two quantitative analysis models based on the SVM and PLS methods and the actual data. In this case, the RMSEs are small. Baicalin can be quantitatively detected by the quantitative analysis models based on SVM and PLS. The predictive result of the SVM model is better than that of the PLS model. This study provides a new and significant method for the quality detection of medicine.

Newport宣传-MKS新实验室计划
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中图分类号:O433.4

DOI:10.3788/CJL202047.0314001

所属栏目:太赫兹技术

基金项目:国家自然基金青年科学基金、山东省重点研发计划、山东省自然基金培养基金;

收稿日期:2019-09-04

修改稿日期:2019-10-14

网络出版日期:2020-03-01

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刘陵玉:齐鲁工业大学(山东省科学院)山东省科学院自动化研究所, 山东 济南 250100
常天英:齐鲁工业大学(山东省科学院)山东省科学院自动化研究所, 山东 济南 250100
李珂:齐鲁工业大学(山东省科学院)山东省科学院自动化研究所, 山东 济南 250100
李羿璋:齐鲁工业大学(山东省科学院)山东省科学院自动化研究所, 山东 济南 250100
张献生:齐鲁工业大学(山东省科学院)山东省科学院自动化研究所, 山东 济南 250100
徐文青:齐鲁工业大学(山东省科学院)山东省科学院自动化研究所, 山东 济南 250100

联系人作者:常天英(tchang2013@163.com)

备注:国家自然基金青年科学基金、山东省重点研发计划、山东省自然基金培养基金;

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引用该论文

Liu Lingyu,Chang Tianying,Li Ke,Li Yizhang,Zhang Xiansheng,Xu Wenqing. Spectral Analysis and Quantitative Detection of Baicalin Based on Terahertz Radiation[J]. Chinese Journal of Lasers, 2020, 47(3): 0314001

刘陵玉,常天英,李珂,李羿璋,张献生,徐文青. 基于太赫兹辐射的黄芩苷光谱分析及定量检测[J]. 中国激光, 2020, 47(3): 0314001

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