| 基于太赫兹辐射的甘草主成分光谱分析 |
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| 引用本文： | 燕芳,张俊林,刘成毫,于洋.基于太赫兹辐射的甘草主成分光谱分析[J].红外技术,2021,43(3):279-283. |
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| 作者姓名： | 燕芳 张俊林 刘成毫 于洋 |
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| 作者单位： | 1.内蒙古科技大学 信息工程学院，内蒙古 包头 014010 |
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| 基金项目： | 国家自然科学基金项目(61463041);内蒙古自然基金项目(2018MS06020)。 |
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| 摘 要： | 采用透射式太赫兹时域光谱系统测试了甘草主成分甘草酸、甘草次酸以及甘草苷的太赫兹光谱，发现甘草酸、甘草次酸以及甘草苷在0.3~1.72 THz频段内具有明显的吸收特征，此频段内它们的太赫兹吸收峰峰位接近、吸收谱谱线相似。利用量子化学方法模拟甘草酸的太赫兹吸收谱，并与实验谱进行对比指认完成对3种单质的定性分析工作。本文分别采用基于DFT和PM3模型，完成对甘草酸单分子构型的结构优化与频率计算。结果表明，两种方法得到的太赫兹模拟吸收峰与实验吸收峰基本吻合，而且基于DFT模型得到的太赫兹模拟吸收谱波形与实验谱更为接近。最后选取了甘草酸的特征吸收峰1.655 THz及其附近6个数值点的太赫兹吸收系数，将其取平均值后与浓度进行了一元线性回归拟合，拟合结果从理论上验证了甘草酸太赫兹吸收谱符合朗伯比尔定律。
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| 关 键 词： | 太赫兹时域光谱 甘草酸 一元线性回归 量子化学 |
| 收稿时间： | 2020-04-30 |
Principal Component Spectrum Analysis of Licorice Based on Terahertz Radiation |
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| YAN Fang,ZHANG Junlin,LIU Chenghao,YU Yang.Principal Component Spectrum Analysis of Licorice Based on Terahertz Radiation[J].Infrared Technology,2021,43(3):279-283. |
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| Authors: | YAN Fang ZHANG Junlin LIU Chenghao YU Yang |
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| Affiliation: | 1.School of Information Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China2.School of Automation, University of Science and Technology Beijing, Beijing 100083, China3.Beijing Industrial Spectrum Imaging Engineering Technology Research Center, Beijing 100083, China |
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| Abstract: | In this study,a transmission terahertz time-domain spectrum system was used to test the terahertz spectra of glycyrrhizic acid,glycyrrhetic acid,and glycyrrhizin as the main components of glycyrrhiza(licorice).The characteristics of these licorice constituents and their terahertz absorption peaks were found to be close to each other and their absorption spectra were similar.A quantum chemistry method was used to simulate the terahertz absorption spectrum of glycyrrhizic acid;this spectrum was then compared with the experimental spectrum to perform a qualitative analysis of the three elements.In this study,based on the density functional theory(DFT)and PM3 models,a single molecular configuration of glycyrrhizic acid was introduced for structural optimization and frequency calculation.The results showed that the terahertz simulated absorption peaks obtained by the two methods coincided with the experimental absorption peaks,and the terahertz simulated absorption spectrum waveforms obtained based on the DFT model were closer to those of the experimental spectrum.Finally,the characteristic absorption peak of glycyrrhizic acid at 1.655THz and the terahertz absorption coefficients of six nearby numerical points were selected,and the average value was used to perform a one-dimensional linear regression fitting with the concentration.The fitting results verified the licorice theoretically,and the acid terahertz absorption spectrum conformed to Lambert's law. |
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| Keywords: | terahertz time-domain spectroscopy glycyrrhizic acid univariate linear regression quantum chemistry |
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