METABOLITE MS/MS MASS SPECTRUM COMPUTER SIMULATION METHOD

摘要

A metabolite MS/MS mass spectrum computer simulation method. Optimization design is conducted on a fragmentation rule by using an efficient Memetic algorithm, and a molecule mass spectrum specificity serves as a fitness function value of an optimizing individual, so that the formed simulation method has a theoretically global optimum mass spectrum distinguishing ability, and the accuracy of the metabolite identification can be effectively improved. In the optimization process, a sparse fitness function value is added to guide the optimizing individual, and it can be ensured that a formed fragmentation operation tree can have a minimum redundancy. Accordingly, in fewer molecule operation steps, an identification mass spectrum having a higher specificity is obtained, and the problem of robustness brought by a complex analysis process in an existing algorithm is effectively avoided. Finally, the method is not dependent on the real mass spectrum and molecule data input particularly, and formed simulation mass spectrum data has the generality and can be used for establishing a general metabolite identification database.