Analysis of the modest performance of the HMCMC procedure when analyzing this spectrum shows that it was difficult to fit accurately, and some peaks and concentrations were assigned incorrectly. The likely reason for the imprecision is the large extent of overlap between spectra and the lack of functional groups that allow for unambiguous assignment. The chemical shifts and splitting patterns of the methyl and methylene protons of 4a-j are similar, making deconvolution difficult. Indeed, the deconvolution of this spectrum by experts is also challenging. To address this difficulty, future efforts can introduce C NMR spectra to complement deconvolution of 1 H NMR spectra, because the additional information from the carbon spectrum will aid in excluding compounds, and the signals in C NMR spectra overlap less than those in 1 H NMR spectra, due to the greater dispersion of chemical shifts. This approach can be coupled with expanding the standard deviation for the initial distribution of chemical shifts used for analysis of 1 H NMR spectra. This expansion could lead to better deconvolution. Importantly, the workflow described herein can be applied to C NMR prediction with minor modifications, enabling further methods development.