To address this need, we have developed a combined DFT-HMCMC workflow to analyze crude NMR spectra of reaction mixtures without the need for an experimentally generated library of known spectra. This workflow consists of: 1) obtaining ground state conformers of a set of candidate compounds, 2) calculating the NMR isotropic shielding constants via DFT to predict the 1 H-NMR spectrum of each compound in solution, and 3) varying the stoichiometric weights and chemical shifts of each candidate compound via HMCMC analysis to identify the products and the relative ratios of those products. We show that this model can analyze experimental spectra of various reaction types, enabling the automatic identification of reaction components and the quantification of their relative concentrations.