Using surface-enhanced Raman scattering for simultaneous multiplex detection and quantification of thiols associated to axillary malodour.

Axillary malodour is caused by the microbial conversion of human-derived precursors to volatile organic compounds. Thiols strongly contribute to this odour but are hard to detect as they are present at low concentrations. Additionally, thiols are highly volatile and small making sampling and quantification difficult, including by gas chromatography-mass spectrometry. In this study, surface-enhanced Raman scattering (SERS), combined with chemometrics, was utilised to simultaneously quantify four malodourous thiols associated with axillary odour, both in individual and multiplex solutions. Univariate and multivariate methods of partial least squares regression (PLS-R) were used to calculate the limit of detection (LoD) and results compared. Both methods yielded comparable LoD values, with LoDs using PLS-R ranging from 0.0227 ppm to 0.0153 ppm for the thiols studied. These thiols were then examined and quantified simultaneously in 120 mixtures using PLS-R. The resultant models showed high linearity (