A workflow was created around HMCMC modelling, as shown in Fig. , to determine the true composition of an NMR spectrum containing multiple species, given a set of candidate products. In the first step, approximate NMR spectra for each candidate compound are calculated with DFT, and the calculated isotropic shieldings are converted to isotropic shifts using Eq. 1. Next, to simplify fitting the spectrum, regions of the spectrum that are most likely to eliminate potential products are identified and fit iteratively. The spectrum is divided into sub-spectra by creating intervals of ±0.5 ppm around each observed peak.