Construction of in silico mass spectra of compounds

Abstract

This invention provides a scientific instrument support system that can be used to construct in silico mass spectra of compounds, as well as related methods, computing devices, and computer-readable media. [Solution] In various embodiments, the system may include a processor capable of executing computer executable components stored in non-temporary computer-readable memory, the computer executable components may include a matrix computation component capable of calculating a Markov transition matrix, and a mass spectral component capable of constructing a molecular mass spectrum based on the Markov transition matrix.

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