Figure : General procedure for creating the set of true and estimated candidate compounds in the benchmark testing. To generate a "True" library of spectra, each simulated compound is given a set of shifts and couplings which can be used to generate a spectrum. The simulated predictions for each compound are generated by adding noise, ∆, to the shifts. The noise is sampled from a normal distribution with the variance determined by the level of theory used: ∆ ∼ N (0, σ 2 T hoery ). The observed spectrum is generated by multiplying each library spectrum by a randomly sampled weighting parameters C i , and adding the spectra together.