A new algorithm to fit spectral line shape, given TD-DFT predictions of peak locations. SERS spectra for eosin, rhodamine B, FAM and TAMRA were collected to validate the Bayesian method. The algorithm was also used for quantification of concentration studies of FAM and TAMRA.
Gracie, K. (Creator), Moores, M. (Contributor), Carson, J. (Contributor), Girolami, M. A. (Supervisor), Graham, D. (Supervisor), Faulds, K. (Supervisor), Mabbott, S. (Other) (21 Feb 2019). Data for: "Bayesian Modelling and Quantification of Raman Spectroscopy". University of Strathclyde. serrsBayes_datasets(.zip). 10.15129/6bce0b39-fca7-499f-bcc2-a105b3834f4e