Streaming Algorithm to the Decomposition of a Polyatomic Molecules Mass Spectra on the Polychlorinated Biphenyls Molecule Example

Abstract

Mass spectrometry is one of the fundamental analytical techniques of our time. As a rule, the primary processing of mass spectrometric data in modern quadrupole mass spectrometers from leading manufacturers is successfully carried out by both hardware and software. However, the task of extracting mass spectra of complex sources, such as multi-atomic molecules or mixed substances, has no general solution. As comprehensive solutions to the problem of analyzing complex mass spectra, various machine heuristic methods for decomposing the mass spectroscopic signal into higher-level descriptors of the target objects have been developed and continue to be investigated. However, the areas under consideration tend to involve rather complex iterative methods, such as Bayesian networks or optimization problems. These methods are quite effective, but cannot be used in real-time technologies. The paper proposes an example of a relatively simple streaming algorithm that allows one to isolate the same mass spectra components for multi-atomic molecules containing similar fragments.