Table : Summary of results for benchmark experiments 1 and 2. In each benchmark, either 5 or 10 compounds are used to construct the spectrum and the same 5 or 10 compounds are present in the candidate library. Benchmark 1 involves fitting the spectrum "as is" while the spectrum in Benchmark 2 includes baseline Gaussian noise. The mean absolute error (MAE) of the concentrations of the compounds is given for each test. that the HMCMC procedure can deconvolute even complex spectra with multiple overlapping peaks. In addition, the results suggest that NMR predictions that are computationally cheaper, but less precise, can be used in this context if the associated error in the predicted concentrations is acceptable. Therefore, deconvolution of spectra with significant overlap or spectra with similar line shapes should be conducted with high-precision prediction methods, whereas deconvolution of spectra with peaks that are well-spaced and easily identified can be conducted with less precise prediction methods.