Database construction method for mass spectrum analysis of natural product

Abstract

The invention relates to a database construction method for mass spectrum analysis of a natural product. The method overcomes the problem that in the prior art, compounds are analyzed one by one through manual work, the speed of analysis is slow, the existing established databases have low accuracy, and the data and fragmentation regularities are scattered in a mass of literature reports to be difficultly applied. The method includes: downloading relevant all compounds from a compound database; carrying out a computer simulation fragmentation on the compounds based on the fragmentation regularities in order to obtain pyrolysis fragments of the compounds; recording relevant information of the compounds and fragments; and establishing a database. The method has the advantages of integrating the fragmentation regularities and storing the compounds and fragments of the compounds to one database in a certain structure by the computer simulation cracking, so that the users may quickly and accurately analyze the mass spectrometric data of the natural product, and a feasible path is provided for overcoming a current bottleneck of the flied of mass spectrum analysis of the natural product.

Description

technical field [0001] The invention relates to the field of database technology, in particular to a database construction method suitable for analysis of natural product mass spectrum data. Background technique [0002] Natural products have been proven to be an important source of medicinal substances. 60% of the drugs that have been approved by the FDA are derived from natural products or are all related to natural products. Like artemisinin and paclitaxel and their derivatives are well known. Just like this, people have been constantly exploring and improving the analysis methods of natural products. Liquid chromatography-mass spectrometry is one of the most important technologies in this field. Collision-induced dissociation (CID) is commonly used in mass spectrometry to split the analyte into smaller molecular fragments. By observing the information of the fragments, we can obtain information about the structure of the compound before the fragmentation. However, th...

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Problems solved by technology

[0008] The present invention mainly solves the problem that the compounds in the prior art rely on manual analysis of data one by one, the analysis speed is slow, the accuracy of some existing databases is not very high after establishment, and the data and cracking rules are scattered in a large number of literature reports, which is difficult to solve. The problem of convenient application provides a database construction method suitable for the analysis of natural product mass spectrometry data

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