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

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 tera...

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Bibliographic Details
Published in:IEEE access 2021, Vol.9, p.140008-140021
Main Authors: Yang, Qingrou, Wu, Luping, Shi, Chenjun, Wu, Xu, Chen, Xiaohong, Wu, Wanwan, Yang, Huinan, Wang, Zijie, Zeng, Linggao, Peng, Yan
Format: Article
Language:English
Subjects:
Absorption
Caffeine
chemometric
Chemometrics
Compounds
Correlation coefficients
Fourier transforms
FTIR
High performance liquid chromatography
HPLC
Infrared instruments
Liquids
Machine learning
Medical diagnostic imaging
medicine
Nondestructive testing
Qualitative analysis
Quantitative analysis
Raman
Raman spectroscopy
Spectroscopy
Spectrum analysis
Statistical analysis
Support vector machines
Temperature measurement
terahertz
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Summary: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.
ISSN:2169-3536
2169-3536
DOI:10.1109/ACCESS.2021.3116980