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Discrimination of manufacturers origin of oxytetracycline using terahertz time-domain spectroscopy with chemometric methods
Abstract
We propose an effective approach for determining the manufacturer of oxytetracycline based on terahertz time-domain spectroscopy and chemometrics. The applied method allowed detection and distinction of oxytetracycline tablets produced by four Chinese manufacturers. Absorption spectra within the frequency range of 0.2–1.6 THz were acquired for analysis, and principal component analysis (PCA) and t-distributed stochastic neighbor embedding (t-SNE) were implemented for dimensionality reduction. The obtained data were input into different classifiers, namely, grid-search support vector machines (SVM), genetic algorithm-SVM, particle swarm optimizations (PSO-SVM), decision trees, and random forests. The results indicated that the absorption spectra of oxytetracycline produced by the four manufacturers could be differentiated, and that t-SNE outperformed PCA in terms of dimensionality reduction. The optimal classifier was obtained by combining t-SNE and PSO-SVM, and this approach demonstrated the highest cross validation accuracy (98.33%), an average training set accuracy of 97.72%, and an average test set accuracy of 94.25%. The novel approach described herein achieved rapid classification of oxytetracycline and allowed accurate tracing of the manufacturers.
Keywords
Terahertz time-domain spectroscopy,
oxytetracycline,
principal component analysis,
t-distributed stochastic neighbor embedding,
support vector machines,
genetic algorithm,
particle swarm optimization
Supporting agencies: . This work was supported by the National Defense Basic Scientific Research Program of China (JCKY2018404C007, JSZL2017404A001, JSZL2018204C002), Sichuan Science and Technology Program of China (2019YFG0114), and Graduate Student Innovation Fund of SWUST (19ycx0104).
About the Authors
J. Guo
School of Information Engineering at Southwest University of Science and Technology; TianFu College at Southwestern University of Finance and Economics
China
China
Mianyang 621010
Mianyang 621000
H. Deng
School of Information Engineering at Southwest University of Science and Technology
China
China
Mianyang 621010
Q. Ch. Liu
School of Information Engineering at Southwest University of Science and Technology
China
China
Mianyang 621010
L. Y. Chen
School of Information Engineering at Southwest University of Science and Technology
China
China
Mianyang 621010
Zh. G. Xiong
School of Information Engineering at Southwest University of Science and Technology; School of Mechanical Engineering at Guilin University of Aerospace Technology
China
China
Mianyang 621010
Guilin 541004
L. P. Shang
School of Information Engineering at Southwest University of Science and Technology
China
China
Mianyang 621010
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Review
For citations:
Guo J., Deng H., Liu Q.Ch., Chen L.Y., Xiong Zh.G., Shang L.P. Discrimination of manufacturers origin of oxytetracycline using terahertz time-domain spectroscopy with chemometric methods. Zhurnal Prikladnoii Spektroskopii. 2021;88(4):668-675.
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