Inspection of the HMCMC analysis reveals that higher accuracies can be reached by varying the cutoff value. In cases in which the chemical shift error corresponds to that of literature-reported spectra, wherein the predicted chemical shifts are within ca. 0.01 ppm of the experimental chemical shifts, the HMCMC method falsely classified reaction components as absent when the true concentration was close to the cutoff value. For example, when the cutoff value was set to 5%, a compound with a true weight of 6% but a predicted weight of 4% was incorrectly classified as absent, despite the low absolute error in the predicted concentration. In practice, one may prevent this systematic error by adjusting the cutoff criteria to be more appropriate for the level of chemical shift error in the predicted component spectra. An alternative approach would be to subtract the spectra of the compounds that were initially confirmed to be present in the mixture, and fit the remaining candidates to the residual.