• Spectroscopy and Spectral Analysis
  • Vol. 42, Issue 9, 2740 (2022)
Xin TANG, Sheng-ling ZHOU*;, Shi-ping ZHU*;, Ling-kai MA, Quan ZHENG, and Jing PU
Author Affiliations
  • College of Engineering and Technology, Southwest University, Chongqing 402160, China
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    DOI: 10.3964/j.issn.1000-0593(2022)09-2740-06 Cite this Article
    Xin TANG, Sheng-ling ZHOU, Shi-ping ZHU, Ling-kai MA, Quan ZHENG, Jing PU. Analysis and Identification of Terahertz Tartaric Acid Spectral Characteristic Region Based on Density Functional Theory and Bootstrapping Soft Shrinkage Method[J]. Spectroscopy and Spectral Analysis, 2022, 42(9): 2740 Copy Citation Text show less
    Schematic diagram of the T-SPEC terahertz time-domain spectroscopy equipment
    Fig. 1. Schematic diagram of the T-SPEC terahertz time-domain spectroscopy equipment
    The original absorption spectrum of the L-TA sample (a) and the pretreated absorption spectrum (b)
    Fig. 2. The original absorption spectrum of the L-TA sample (a) and the pretreated absorption spectrum (b)
    Schematic diagram of experimental and simulated molecular vibrations at 1.11 THz
    Fig. 3. Schematic diagram of experimental and simulated molecular vibrations at 1.11 THz
    RMSECV values with the number of iterations (a) and the weights at iteration number 7 (b)
    Fig. 4. RMSECV values with the number of iterations (a) and the weights at iteration number 7 (b)
    Multi-method filtering of L-TA THz spectra for frequency bands
    Fig. 5. Multi-method filtering of L-TA THz spectra for frequency bands
    划分样本样本数最小值最大值均值标准差
    训练集22800.899 50.128 70.164 0
    测试集11400.899 00.141 90.172 5
    Table 1. Statistical table of L-TA sample division data
    ModelPCstrainPCstestRtrain2Rtest2RMSECVtrainRMSECVtestRMSEP
    PLS550.969 80.968 50.0390.0420.066
    BOSS990.987 50.988 10.0260.0260.026
    iPLS550.974 40.975 10.0360.0380.050
    CARS-PLS880.984 80.980 70.0280.0320.032
    MC-UVE-PLS9100.984 30.986 30.0310.0280.033
    Table 2. The spectral analysis of L-TA
    Xin TANG, Sheng-ling ZHOU, Shi-ping ZHU, Ling-kai MA, Quan ZHENG, Jing PU. Analysis and Identification of Terahertz Tartaric Acid Spectral Characteristic Region Based on Density Functional Theory and Bootstrapping Soft Shrinkage Method[J]. Spectroscopy and Spectral Analysis, 2022, 42(9): 2740
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