Decomposition of multidimensional charge state distributions of ions produced by electrospray ionization of bioorganic compounds. Part 2: Testing the method for one-dimensional distributions

Abstract

Our earlier work was devoted to the further development of our method of the decomposition of the charge state distributions in ions of biopolymers with the aim to be able to assess the probability of their ionic groups to retain different charge carriers (protons, ions of alkali and other metals, etc.). This development was carried out with testing its different options on numerous simulated data. Some of these results are presented in this article. Testing a new method has shown its higher accuracy and, for a special case of a single type of charge carriers in comparison to the previously implemented method mainly at the expense of the implementation of new methods for averaging the results obtained. A number of calculations for experimental mass spectra of polyprotonated Cytochrome C molecules was made. The results apparently indicate changes in their both native and denaturated structures at different compositions of solution.