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基于太赫兹辐射的甘草主成分光谱分析

燕芳 张俊林 刘成毫 于洋

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.
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.
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.
Citation: 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.

基于太赫兹辐射的甘草主成分光谱分析

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

详细信息
    作者简介:

    燕芳(1980-),女,副教授,博士,主要研究领域为太赫兹技术及应用。E-mail: 0472yanfang@163.com

    通讯作者:

    张俊林(1994-),男,硕士研究生,主要研究方向为太赫兹时域光谱技术。E-mail: zhangjunlin88888@163.com

  • 中图分类号: O657.3

Principal Component Spectrum Analysis of Licorice Based on Terahertz Radiation

  • 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。
  • 图  1  三种单质的太赫兹吸收谱

    Figure  1.  THz absorption spectrum of three simple substances

    图  2  甘草酸的分子构型

    Figure  2.  Glycyrrhizic acid molecular configuration

    图  3  甘草酸实验光谱与PM3、DFT计算谱对比

    Figure  3.  Comparison of glycyrrhizic acid experimental spectrum with PM3, DFT calculated spectrum

    图  4  不同浓度的甘草酸太赫兹吸收谱

    Figure  4.  THz absorption spectrum of glycyrrhizinate with different contents

    图  5  一元线性回归预测模型

    Figure  5.  Univariate linear regression prediction model

    表  1  样品配比信息

    Table  1.   Sample Mixing Information

    Sample Sample number Powder/mg Pill weight/mg Thickness/mm Sample proportion/%
    Glycyrrhizic acid (gcs) gcs1 152.7 144.3 1.3 40
    gcs2 157.4 152.7 1.4 40
    gcs3 162.9 153.2 1.42 40
    gcs4 159.6 154.2 1.4 40
    gcs5 143.5 122.8 1.1 40
    Liquiritin (gcg) gcg1 157.8 152.3 1.3 45
    gcg2 159.5 152.8 1.32 45
    gcg3 162.6 154.8 1.3 45
    gcg4 157.4 149.2 1.28 45
    gcg5 134.7 126.6 1.1 45
    Glycyrrhetnic acid (gccs) gccs1 155.9 150.6 1.3 45
    gccs2 160.0 143.4 1.32 45
    gccs3 163.2 157.4 1.4 45
    gccs4 160.4 151.8 1.4 45
    gccs5 158.9 151.3 1.44 45
    下载: 导出CSV

    表  2  三种样品吸收峰位

    Table  2.   Peak absorption of three samples  THz

    No. 1 2 3 4 5 6 7 8 9
    Glycyrrhizic acid (gcs) 1.131 1.440 1.561 1.610 1.655 1.704 - - -
    Liquiritin (gcg) 0.349 0.433 1.437 1.518 1.564 1.606 1.662 1.714 -
    Glycyrrhetnic acid (gccs) 0.342 0.427 1.004 1.131 1.44 1.574 1.613 1.662 1.714
    下载: 导出CSV

    表  3  不同浓度甘草酸样品的配比信息

    Table  3.   Proportion information of glycyrrhizic acid samples with different concentrations

    Sample number Powder/mg Pill weight/mg Thickness/mm Sample proportion/% Concentration/(mol/L)
    gcs01 158.4 155.7 1.28 20 0.312
    gcs02 161.2 158.7 1.43 30 0.426
    gcs03 159.6 154.2 1.4 40 0.574
    下载: 导出CSV

    表  4  1.655 THz及其附近6个频率点的吸收系数值

    Table  4.   Absorption coefficient values at 1.655 THz and 6 frequency points around it

    Frequency/THz Absorption/(gcs01) Absorption/ (gcs02) Absorption/ (gcs03)
    1.646 10.935 19.566 34.327
    1.649 11.026 20.573 35.255
    1.652 11.074 21.274 36.572
    1.655 11.083 21.473 38.239
    1.659 11.061 21.276 36.482
    1.662 11.017 20.876 34.127
    1.665 10.962 20.404 33.539
    Average absorption 11.023 20.777 35.506
    下载: 导出CSV

    表  5  浓度预测值及相对误差

    Table  5.   Concentration prediction values and relative errors

    Sample number gcs01 gcs02 gcs03
    Prediction/(mol/L) 0.316 0.420 0.577
    Real/(mol/L) 0.312 0.426 0.574
    Relative error/% 1.28 1.41 0.52
    下载: 导出CSV
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出版历程
  • 收稿日期:  2020-04-30
  • 修回日期:  2020-12-30
  • 刊出日期:  2021-04-02

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