Spectroscopy and Spectral Analysis, Volume. 42, Issue 9, 2740(2022)
Analysis and Identification of Terahertz Tartaric Acid Spectral Characteristic Region Based on Density Functional Theory and Bootstrapping Soft Shrinkage Method
Figures & Tables(7)
Fig. 1. Schematic diagram of the T-SPEC terahertz time-domain spectroscopy equipment
Fig. 2. The original absorption spectrum of the L-TA sample (a) and the pretreated absorption spectrum (b)
Fig. 3. Schematic diagram of experimental and simulated molecular vibrations at 1.11 THz
Fig. 4. RMSECV values with the number of iterations (a) and the weights at iteration number 7 (b)
Fig. 5. Multi-method filtering of L-TA THz spectra for frequency bands
Table 1. Statistical table of L-TA sample division data
View tableView in ArticleTable 1. Statistical table of L-TA sample division data
划分样本 样本数 最小值 最大值 均值 标准差 训练集 228 0 0.899 5 0.128 7 0.164 0 测试集 114 0 0.899 0 0.141 9 0.172 5
Table 2. The spectral analysis of L-TA
View tableView in ArticleTable 2. The spectral analysis of L-TA
Model PCstrain PCstest RMSECVtrain RMSECVtest RMSEP PLS 5 5 0.969 8 0.968 5 0.039 0.042 0.066 BOSS 9 9 0.987 5 0.988 1 0.026 0.026 0.026 iPLS 5 5 0.974 4 0.975 1 0.036 0.038 0.050 CARS-PLS 8 8 0.984 8 0.980 7 0.028 0.032 0.032 MC-UVE-PLS 9 10 0.984 3 0.986 3 0.031 0.028 0.033
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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
Paper Information
Category: Research Articles
Received: Jul. 26, 2021
Accepted: Oct. 25, 2021
Published Online: Nov. 17, 2022
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