文章基本信息

标题：Computational mass spectrometry for small molecules
本地全文：下载
作者：Kerstin Scheubert ; Franziska Hufsky ; Sebastian Böcker 等
期刊名称：Journal of Cheminformatics
印刷版ISSN：1758-2946
电子版ISSN：1758-2946
出版年度：2013
卷号：5
期号：1
页码：12
DOI：10.1186/1758-2946-5-12
语种：English
出版社：BioMed Central
摘要：The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. This review covers the computational aspects of identifying small molecules, from the identification of a compound searching a reference spectral library, to the structural elucidation of unknowns. In detail, we describe the basic principles and pitfalls of searching mass spectral reference libraries. Determining the molecular formula of the compound can serve as a basis for subsequent structural elucidation; consequently, we cover different methods for molecular formula identification, focussing on isotope pattern analysis. We then discuss automated methods to deal with mass spectra of compounds that are not present in spectral libraries, and provide an insight into de novo analysis of fragmentation spectra using fragmentation trees. In addition, this review shortly covers the reconstruction of metabolic networks using MS data. Finally, we list available software for different steps of the analysis pipeline.
关键词：Mass spectrometry ; Metabolomics ; Spectral library ; Molecular formula identification ; Structure elucidation ; Fragmentation trees ; Networks