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

Analytical and Bioanalytical Chemistry
Omar AlharbiRoyston Goodacre

Abstract

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/dm(3), 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/dm(3) for caffeine, 8.8 × 10(-7) mol/dm(3) for theobromine and 9.6 × 10(-7) mol/dm(3) for paraxanthine. We b...Continue Reading

References

Dec 7, 2006·Journal of the American Chemical Society·Steven E J Bell, Narayana M S Sirimuthu
Jun 23, 2009·Analytical and Bioanalytical Chemistry·Iqbal T ShadiRoyston Goodacre
Oct 1, 2011·Drug Testing and Analysis·Matthew J West, Michael J Went
Oct 26, 2012·The Analyst·Samuel MabbottRoyston Goodacre
Jan 20, 2015·Metabolomics : Official Journal of the Metabolomic Society·Warwick B DunnDouglas B Kell

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Citations

Feb 6, 2016·Analytical and Bioanalytical Chemistry·Lucio LittiMoreno Meneghetti
Dec 23, 2015·Chemical Society Reviews·Stacey LaingKaren Faulds
Feb 6, 2018·Reviews in Analytical Chemistry·Anh H NguyenZachary D Schultz
Oct 21, 2020·Food Chemistry·Nuria DevosSantiago Sanchez-Cortés
Jan 29, 2020·Talanta·Lindy M ShermanJon P Camden
Aug 4, 2021·Applied Spectroscopy·Tatu RojalinRandy P Carney

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Methods Mentioned

BETA
surface-enhanced Raman scattering
PCA

Software Mentioned

DeltaNu
Matlab

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