Metabolin MS/MS mass spectra computer simulation method

Abstract

The invention discloses a metabolin MS/MS (mass spectra) computer simulation method. According to the method, optimization design is conducted on a fragmentation rule through an efficient Memetic algorithm, and the molecule mass spectra specificity serves as the fitness function value of an optimizing individual, so that the formed simulation method has the theoretically global optimum mass spectra distinguishing ability, and the accuracy of the metabolin identification can bee improved effectively. In the optimizing process, a sparse fitness function value is added to be used for guiding the optimizing individual, and it can be guaranteed that the formed fragmentation operation tree can be provided with the minimum redundancy. Accordingly, in the less molecule operation steps, the identification mass spectra with higher specificity is obtained, and robustness brought by the complex analysis process in an existing algorithm is avoided effectively. Finally, the method is not dependent on the real mass spectra and molecule data input particularly, and the formed simulation mass spectra data have the generality and can be used for establishing a general metabolin identification data base.

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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