中国激光, 2020, 47 (3): 0314001, 网络出版: 2020-03-12
基于太赫兹辐射的黄芩苷光谱分析及定量检测 下载: 1095次
Spectral Analysis and Quantitative Detection of Baicalin Based on Terahertz Radiation
光谱学 太赫兹 黄芩苷 二维相关光谱 支持向量机 偏最小二乘法 定量检测 spectroscopy terahertz baicalin two-dimensional correlation spectroscopy support vector machine partial least squares quantitative detection
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.
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. 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.