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
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
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.
