Characterization of the Structural Forms of Biomolecules Based on the Decomposition and Separation of the Charge-State Distributions of Their Ions

Abstract

The purpose of this work is the efficient reveal and analysis of hidden information in mass spectrometric data on the structural composition of the studied solutions of biomolecules in their electrospray ionization. This paper describes the algorithm of sequential splitting combined with the decomposition of the measured charge-state distributions of biomolecules while increasing the number of individual components corresponding to the independent presence of charge carriers with the found probabilities of retention for a given number of ionogenic groups of these biomolecules. The article discusses the results of calculations for the two-dimensional and one-dimensional decompositions of the charge distributions of cytochrome c with separation, presumably corresponding to different conformations of proteins. For the first time we developed a method and a software for searching individual components and their contributions to the mass spectra of multiply charged ions when the mass spectra of these components are not known in advance.