首页 | 本学科首页   官方微博 | 高级检索  
     


Fragmentation trees for the structural characterisation of metabolites
Authors:Piotr T Kasper  Miguel Rojas-Chertó  Robert Mistrik  Theo Reijmers  Thomas Hankemeier  Rob J Vreeken
Affiliation:Netherlands Metabolomics Centre, Einsteinweg 55, Leiden, The Netherlands; Leiden/Amsterdam Centre for Drug Research (LACDR), Leiden University, Einsteinweg 55, Leiden, The Netherlands.
Abstract:Metabolite identification plays a crucial role in the interpretation of metabolomics research results. Due to its sensitivity and widespread implementation, a favourite analytical method used in metabolomics is electrospray mass spectrometry. In this paper, we demonstrate our results in attempting to incorporate the potentials of multistage mass spectrometry into the metabolite identification routine. New software tools were developed and implemented which facilitate the analysis of multistage mass spectra and allow for efficient removal of spectral artefacts. The pre-processed fragmentation patterns are saved as fragmentation trees. Fragmentation trees are characteristic of molecular structure. We demonstrate the reproducibility and robustness of the acquisition of such trees on a model compound. The specificity of fragmentation trees allows for distinguishing structural isomers, as shown on a pair of isomeric prostaglandins. This approach to the analysis of the multistage mass spectral characterisation of compounds is an important step towards formulating a generic metabolite identification method. Copyright ? 2012 John Wiley & Sons, Ltd.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号