Assignment of the mass number to peaks in high-resolution mass spectra acquired via the counting of ions

Abstract

Novel approaches to the assignment of the mass number to peaks in high-resolution mass spectra, both in between and beyond the region of the reference peaks, are considered. In the first approach, the mass-spectral scanning law, the logarithm of the mass of the reference peaks versus the hit time, is described by the smoothing cubic splines method. In the second approach, one uses the methods of the linear prognosis, similar to those employed in the theory of steady random processes. The results of the computer experiments on assignment of the mass number to the mass-spectral peaks at high resolution are presented. The accuracy of such mass number determinations greatly exceeds that of the conventional methods. Both methods include an evaluation of the correlation matrix of the determined mass numbers, which is of importance for the effective determination of the elemental composition of ions in high-resolution mass spectra.