Computer Simulation Method of Metabolite MS/MS Mass Spectrometry

Abstract

The invention discloses a computer simulation method for metabolite MS / MS mass spectrum. The invention uses an efficient Memetic algorithm to optimize the design of fragmentation rules, and uses the specificity of molecular mass spectrum as the fitness function value of an optimal individual, so that the formed simulation The method has the theoretically global optimal mass spectrum discrimination ability, which can effectively improve the accuracy of metabolite identification. The present invention can also ensure that the formed fragmentation operation tree has the minimum redundancy by adding the sparse fitness function value to guide the optimization individual during the optimization process. Therefore, within fewer molecular operation steps, a more specific identification mass spectrum can be obtained, and the robustness problem caused by the complex analysis process in the existing algorithm can be effectively avoided. Finally, the present invention does not depend on specific input of real mass spectrum and molecular data, and the formed simulated mass spectrum data is general and can be used to construct a general metabolite identification database.

Description

technical field [0001] The invention relates to the field of computer simulation, in particular to a computer simulation method for metabolite MS / MS mass spectrometry based on Memetic algorithm. Background technique [0002] Metabolites are the general term for small molecular organic compounds that complete metabolic processes in organisms, and contain rich physiological state information. Based on the overall systematic study of metabolites, metabolomics can effectively reveal the real mechanism behind physiological phenomena and comprehensively display the dynamic state of living organisms. Therefore, it has received more and more attention and has been widely used in many scientific research and practical fields. [0003] Existing metabolomics-related research relies on the identification of target metabolite molecular types, mainly using mass spectrometry (Mass Spectrometry) for analysis. However, in traditional first-order mass spectrometry (MS), each molecule can on...

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Problems solved by technology

[0011] In view of the above-mentioned deficiencies in the prior art, the object of the present invention is to provide a computer simulation method for metabolite MS / MS mass spectrometry based on the Memetic algorithm, aiming at solving the problem of low prediction accuracy, poor specificity, and robustness of the existing computer simulation method for metabolites. Poor and uncommon problems

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