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A new technology for rapid determination of isomers of hydroxybenzoic acid by terahertz spectroscopy

Shan Tu,Zhigang Wang,Wentao Zhang,Yuanpeng Li,Yulai She,Hao Du,Cancan Yi,Bo Qin,Zhiqiang Liu

This study investigated the feasibility of using terahertz (THz) technology for the rapid identification of isomers. The time-domain spectra of 2-hydroxybenzoic acid (2-HA), 3-hydroxybenzoic acid (3-HA), and 4-hydroxybenzoic acid (4-HA) were measured by a THz time-domain spectroscopy system (THz-TDS) in the range of 0.3–1.8 THz. Aiming at the isomer classification problem, a THz spectral data classification model based on a variational mode decomposition–particle swarm optimization–support vector machine (VMD-PSO-SVM) method was proposed. Empirical mode decomposition (EMD) and variational mode decomposition (VMD) were used to extract the first eight intrinsic mode functions (IMFs) of the time-domain signal. Principal component analysis (PCA) was used to extract the first 80 principal components of each modal component as the classification feature vector. The particle swarm optimization (PSO) and support vector machine (SVM) algorithms were used to construct 2-, 3-, and 4-HA classification models. We found that the prediction accuracy of the VMD-PSO-SVM model was significantly higher than that of EMD-PSO-SVM model regardless of the modal components. For both EMD and VMD, with the increase in the IMF number, the corresponding classification recognition accuracy tended to decrease. The results showed that the rapid identification model of hydroxybenzoic acid isomers based on THz spectroscopy and SVM was effective and feasible, providing an accurate and rapid method for the chemical synthesis and quality monitoring of biomedicine.