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Intelligent interpretation of mass spectra of natural products

Authors :
Yan Zhou
Fengwei Ma
Bing Xia
Li-Sheng Ding
Source :
SCIENTIA SINICA Chimica. 47:1458-1466
Publication Year :
2017
Publisher :
Science China Press., Co. Ltd., 2017.

Abstract

Tandem mass spectrometry (MS/MS) plays an important role in the screening and structural characterization of natural products. In addition to general fragmentations, chemicals sharing a same particular structure often produce a common characteristic fragmentation pattern under MS/MS experiments which represent a specific characteristic substructure. Therefore, the class of unknown natural products can be predicted by the diagnostic fragment ions based on MS/MS. The peripheral groups of the chemicals within a class could be inferred by general fragmentation pattern. Based on above mentioned concepts, SmartMass, a software program was developed and implemented for intelligent interpretation of natural products.

Details

ISSN :
16747224
Volume :
47
Database :
OpenAIRE
Journal :
SCIENTIA SINICA Chimica
Accession number :
edsair.doi...........f0f5a7e359a30b7771b17c4f0e5b6c1a