Multistage mass spectrum biomacromolecule structure identification method

Abstract

The invention provides a multistage mass spectrum biomacromolecule structure identification method. The method comprises 1, acquiring a sample secondary mass spectrum as a current mass spectrum, 2, selecting ions for producing the next mass spectrometry from the current mass spectrum, and carrying out mass spectrometry experiment based on the selected ions to obtain the next mass spectrum, 3, substituting posterior probability of the current mass spectrum into the next mass spectrum in a prior probability way by a Bayesian hierarchical model, and carrying out spectrum comparison and marking on theoretical mass spectrums corresponding to candidate structures, and 4, if a only matched structure is not obtained by the current spectrum comparison, repeating the step 2 to carry out the next-grade mass spectrometry analysis based on the next spectrum as a current spectrum until the only matched structure is obtained. The method improves identification accuracy of a biomacromolecule structure, especially improves identification accuracy of sugar structural isomeride, and can reduce a sample use amount and identification time thereby substantially reducing a multistage mass spectrum identification cost.

Description

technical field [0001] The invention relates to the fields of biological information technology and computing technology, in particular, the invention relates to a method for identifying the structure of biological macromolecules by using multi-stage mass spectrometry technology. Background technique [0002] In the present invention, biomacromolecules mainly refer to macromolecules such as nucleic acid, protein, lipid, and carbohydrate compounds, which are the main components of cells. In the field of bioinformatics, the identification of the structure of biological macromolecules plays a very important role in the study of life processes such as cell cycle regulation, apoptosis and aging, and cell surface interactions. [0003] In the identification of various biomacromolecules, the complexity of sugar compounds is usually relatively high because they exist in cells in various structural configurations. For example: analysis of the protein database SWISS-PROT shows that m...

AI Technical Summary

Problems solved by technology

The disadvantage is that the search strategy of the sugar structure library depends on the prediction of the theoretical mass spectrum, and the current understanding of the formation mechanism of the mass spectrum is still limited, resulting in the low accuracy of the theoretical mass spectrum prediction, which affects the accuracy of the identification results

This method improves the identification accuracy to a certain extent, but due to the small amount of spectral data in the spectral library, the single species, and the multi-level mass spectrometry data are limited to the third-level mass spectrometry, the isomerism of some sugar compounds still cannot be distinguished

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