Simultaneous multiplexed quantification of caffeine and its major metabolites theobromine and paraxanthine using surface-enhanced Raman scattering

Autor: Yun Xu, Royston Goodacre, Omar M.L. Alharbi
Rok vydání: 2015
Předmět:
Analyte
Surface Properties
Analytical chemistry
02 engineering and technology
Spectrum Analysis
Raman
Toxicology
Mass spectrometry
01 natural sciences
Biochemistry
Analytical Chemistry
Machine Learning
chemistry.chemical_compound
symbols.namesake
Theophylline
Limit of Detection
Caffeine
medicine
Humans
Nanotechnology
Instrumentation
Theobromine
Spectroscopy
Forensics
Paraxanthine
Chromatography
SERS
010401 analytical chemistry
021001 nanoscience & nanotechnology
3. Good health
0104 chemical sciences
chemistry
IR spectroscopy
Raman spectroscopy
Nanoparticles Nanotechnology Spectroscopy Instrumentation IR spectroscopy Raman spectroscopy Forensics Toxicology SERS
symbols
Nanoparticles
Neural Networks
Computer
0210 nano-technology
Quantitative analysis (chemistry)
Raman scattering
Research Paper
medicine.drug
Zdroj: Alharbi, O, Xu, Y & Goodacre, R 2015, ' Simultaneous multiplexed quantification of caffeine and its major metabolites theobromine and paraxanthine using surface enhanced Raman scattering ', Analytical and bioanalytical chemistry, vol. 407, no. 27, pp. 8253-8261 . https://doi.org/10.1007/s00216-015-9004-8
Analytical and Bioanalytical Chemistry
ISSN: 1618-2650
1618-2642
DOI: 10.1007/s00216-015-9004-8
Popis: Accurate quantitative measurement of drugs and their metabolites is important as this can be used to establish long-term abuse of illicit materials as well as establish accurate drug dosing for legal therapeutics. However, the levels of drugs and xenometabolites found in human body fluids necessitate methods that are highly sensitive as well as reproducible with the potential for portability. Raman spectroscopy does offer excellent reproducibility, portability and chemical specificity, but unfortunately, the Raman effect is generally too weak unless it is enhanced. We therefore developed surface-enhanced Raman scattering (SERS) and combined it with the powerful machine learning technique of artificial neural networks to enable rapid quantification of caffeine and its two major metabolites theobromine and paraxanthine. We established a three-way mixture analysis from 10−5 to 10−7 mol/dm3, and excellent predictions were generated for all three analytes in tertiary mixtures. The range we selected reflects the levels found in human body fluids, and the typical errors for our portable SERS analysis were 1.7 × 10−6 mol/dm3 for caffeine, 8.8 × 10−7 mol/dm3 for theobromine and 9.6 × 10−7 mol/dm3 for paraxanthine. We believe this demonstrates the exciting prospect of using SERS for the quantitative analysis of multiple analytes simultaneously without recourse to lengthy and time-consuming chromatography, a method that often has to be combined with mass spectrometry. Electronic supplementary material The online version of this article (doi:10.1007/s00216-015-9004-8) contains supplementary material, which is available to authorized users.
Databáze: OpenAIRE
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