Department of Plant and Environmental Sciences, Weizmann Institute of Science, PO Box 26, Rehovot 7610001, Israel.
Institute of Plant Sciences, Robert H. Smith Faculty of Agriculture, Food and Environment, The Hebrew University of Jerusalem, PO Box 12, Rehovot 76100, Israel.
Nat Commun. 2016 Aug 30;7:12423. doi: 10.1038/ncomms12423.
Annotation of metabolites is an essential, yet problematic, aspect of mass spectrometry (MS)-based metabolomics assays. The current repertoire of definitive annotations of metabolite spectra in public MS databases is limited and suffers from lack of chemical and taxonomic diversity. Furthermore, the heterogeneity of the data prevents the development of universally applicable metabolite annotation tools. Here we present a combined experimental and computational platform to advance this key issue in metabolomics. WEIZMASS is a unique reference metabolite spectral library developed from high-resolution MS data acquired from a structurally diverse set of 3,540 plant metabolites. We also present MatchWeiz, a multi-module strategy using a probabilistic approach to match library and experimental data. This strategy allows efficient and high-confidence identification of dozens of metabolites in model and exotic plants, including metabolites not previously reported in plants or found in few plant species to date.
代谢物注释是基于质谱(MS)的代谢组学分析中必不可少但又存在问题的一个方面。目前在公共 MS 数据库中对代谢物谱进行明确注释的方法有限,并且存在化学和分类多样性的缺乏。此外,数据的异质性也阻止了普遍适用的代谢物注释工具的开发。在这里,我们提出了一个结合实验和计算的平台来推进代谢组学中的这一关键问题。WEIZMASS 是一个独特的参考代谢物光谱库,它是从结构多样的 3540 种植物代谢物的高分辨率 MS 数据中开发出来的。我们还介绍了 MatchWeiz,这是一种使用概率方法来匹配库和实验数据的多模块策略。这种策略允许在模型和外来植物中高效、高置信度地鉴定数十种代谢物,包括以前在植物中没有报道过或迄今为止在少数几种植物中发现的代谢物。