Comparative Evaluation of Electron Ionization Mass Spectral Prediction Methods.

During the past decade promising methods for computational prediction of electron ionization mass spectra have been developed. The most prominent ones are based on quantum chemistry (QCEIMS) and machine learning (CFM-EI, NEIMS). Here we provide a threefold comparison of these methods with respect to spectral prediction and compound identification. We found that there is no unambiguous way to determine the best of these three methods. Among other factors, we find that the choice of spectral distance functions play an important role regarding the performance for compound identification.