Qualitative and Quantitative Analysis of Caffeine in Medicines by Terahertz Spectroscopy Using Machine Learning Method

Qingrou Yang; Luping Wu; Chenjun Shi; Xu Wu; Xiaohong Chen; Wanwan Wu; Huinan Yang; Zijie Wang; Linggao Zeng; Yan Peng

doi:10.1109/ACCESS.2021.3116980

IEEE Access (Jan 2021)

Qualitative and Quantitative Analysis of Caffeine in Medicines by Terahertz Spectroscopy Using Machine Learning Method

Qingrou Yang,
Luping Wu,
Chenjun Shi,
Xu Wu,
Xiaohong Chen,
Wanwan Wu,
Huinan Yang,
Zijie Wang,
Linggao Zeng,
Yan Peng

Affiliations

Qingrou Yang: Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China
Luping Wu: Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China
Chenjun Shi: Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China
Xu Wu: Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China
Xiaohong Chen: Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China
Wanwan Wu: Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China
Huinan Yang: Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China
Zijie Wang: Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China
Linggao Zeng: NMPA Key Laboratory of Quality Monitoring of Anaesthetic and Psychotropic Substances, Chongqing Institute for Food and Drug Control, Chongqing, China
Yan Peng: ORCiD; Shanghai Key Laboratory of Modern Optical System, Terahertz Science Cooperative Innovation Center, Terahertz Technology Innovation Research Institute, University of Shanghai for Science and Technology Shanghai Institute of Intelligent Science and Technology, Shanghai, China

DOI: https://doi.org/10.1109/ACCESS.2021.3116980
Journal volume & issue: Vol. 9
pp. 140008 – 140021

Abstract

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Caffeine is an alkaloid and may be the most commonly ingested pharmacologically active substance in the world, but continuous abuse may lead to “caffeine poisoning”. In this study, we propose a method for the qualitative and quantitative analysis of caffeine in various medicines using terahertz spectroscopy combined with chemometrics. By comparing this terahertz (THz) spectroscopy technology (Fourier transform infrared instrument, FTIR) with high performance liquid chromatography (HPLC) and Raman spectroscopy, we prove that there is less than a 5% difference between the THz and HPLC results, which is far superior to the nondestructive testing results obtained using Raman spectroscopy. In addition, the quantitative analysis of caffeine in 86 medicines was conducted using the support vector regression (SVR) chemometric method, and the correlation coefficient R achieves 99.61%. Therefore, we have effectively proven that THz spectroscopy technology combined with chemometric can achieve nondestructive, fast, and efficient qualitative and quantitative detection of key ingredients in medicines.

Published in IEEE Access

ISSN: 2169-3536 (Online)
Publisher: IEEE
Country of publisher: United States
LCC subjects: Technology: Electrical engineering. Electronics. Nuclear engineering
Website: https://ieeexplore.ieee.org/xpl/RecentIssue.jsp?punumber=6287639

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