A method for rapid establishment and search of biological mass spectrum database

A biological mass spectrometry and database technology, which is applied in the field of rapid establishment and search of biological mass spectrometry databases, can solve the problems of occupying a large hard disk storage space and spending a lot of time, so as to reduce the time required for searching, improve analysis efficiency, and reduce hard disk storage space Effect

Inactive Publication Date: 2017-07-11
TONGJI UNIV
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Problems solved by technology

Moreover, if combined forms such as amino acid mutations are considered, protein variants will increase exponentially again, which is also a major bottleneck of existing processing methods
Due to the huge number of protein variants, traditional database-based protein search engine methods need to calculate and store the theoretical primary and secondary spectra of all protein variants before searching, which takes a lot of time and requires Takes up a lot of hard drive storage space

Method used

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Embodiment

[0022] A method for quickly establishing and searching a protein mass spectrometry database, comprising the following steps:

[0023] (1) According to the sequence and modification information in the standard protein sequence database, generate theoretical primary mass spectrometry databases of all corresponding protein variants.

[0024] (2) Compare the experimental primary mass spectrum with the theoretical primary mass spectrum, and find out all candidate protein variants corresponding to the primary mass spectrum.

[0025] (3) First determine whether there are MS / MS data of all the above candidate proteins in the database, if not, then calculate the theoretical MS / MS data of the protein on-line in a targeted manner, and store it in the database, if so, directly for the next match.

[0026] (4) compare and match the experimental secondary mass spectrum data with the theoretical secondary mass spectrum of the candidate protein;

[0027] (5) Repeat the above steps (2)-(4) u...

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Abstract

The invention relates to a method for quickly establishing and searching a biological mass spectrum database. The search method is based on the original primary mass spectrum of the mass spectrum and candidate biological macromolecules, and targets online calculation and dynamic storage of the secondary mass spectrum database. Compared with the prior art, the method of the present invention has significantly improved the efficiency of high-throughput mass spectrometry analysis, can avoid a large number of unnecessary data calculation tasks, greatly reduce the time required for searching and hard disk storage space, and is suitable for high-throughput The analysis of big data, especially the efficient analysis and accurate structure identification of biological macromolecules (such as proteins, sugars) mass spectrometry and tandem mass spectrometry.

Description

technical field [0001] The invention relates to a method for quickly establishing and searching a biological mass spectrum database, mainly relating to the field of system biology related to biological mass spectrum, including technical fields such as proteomics and glycomics. Background technique [0002] With the development and commercialization of soft ionization techniques (such as electrospray ionization) and high-resolution mass analyzers (such as orbitrap), mass spectrometry is increasingly used in the analysis of biological macromolecules (such as proteins and polysaccharides). [0003] Chinese patent CN 103389335 A discloses an analysis device and method for identifying the primary structure and composition of biological macromolecules by analyzing the mass spectrum data of biological macromolecules. The analysis device and method are based on the original primary and secondary mass spectra of the biomacromolecules, and identify the biomacromolecules by comparing i...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F19/22G06F19/28
Inventor 肖开捷田志新
Owner TONGJI UNIV
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