Markov Chain Monte Carlo (MCMC) methods have been used for a diverse range of applications related to NMR spectroscopy, including MCMC methods for the deconvolution and quantification of multicomponent spectra, given a library of known compounds. Like the machine learning approaches, this approach has not been used to identify or quantify compounds for which a spectrum is not already documented, and this limitation leads to the same need for authentic standards that hampers analysis by gas and liquid chromatography.