A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments.
A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments.
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DOI：
10.1016/j.csbj.2016.02.005
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发表时间：
2016
影响因子：
6
通讯作者：
Everett JR
中科院分区：
文献类型：
--
作者：
Dona AC;Kyriakides M;Scott F;Shephard EA;Varshavi D;Veselkov K;Everett JR
代谢组学/代谢组学是一门重要的科学，通过对代谢物的分析来理解生物系统并预测其行为。为了分析生物流体中的代谢物谱，通常使用两种技术：核磁共振（NMR）光谱和质谱（MS），后者通常与色谱系统（如液相色谱（LC））连在一起，称为LC - MS。无论是核磁共振还是质谱检测技术，生物样品中代谢物的鉴定仍然是一个重大的障碍和瓶颈。本文提供了使用核磁共振光谱鉴定生物体液中代谢物的方法指南，并举例说明了最近对小鼠的研究。许多简单的代谢物可以用1D 1H NMR方法在生物流体中鉴定。较低水平和更复杂结构的代谢物将需要二维核磁共振方法进行鉴定。代谢物数据库（如HMDB）有助于代谢物鉴定。用户需要意识到代谢物数据库中可能出现错误。代谢物鉴定碳效率（MICE）有助于测量已知代谢物鉴定的可信度。
Metabonomics/metabolomics is an important science for the understanding of biological systems and the prediction of their behaviour, through the profiling of metabolites. Two technologies are routinely used in order to analyse metabolite profiles in biological fluids: nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS), the latter typically with hyphenation to a chromatography system such as liquid chromatography (LC), in a configuration known as LC–MS. With both NMR and MS-based detection technologies, the identification of the metabolites in the biological sample remains a significant obstacle and bottleneck. This article provides guidance on methods for metabolite identification in biological fluids using NMR spectroscopy, and is illustrated with examples from recent studies on mice. Many simple metabolites can be identified in biofluids using 1D 1H NMR methods. Metabolites at lower levels and with more complex structures will require 2D NMR approaches for identification. Metabolite databases such as the HMDB are helpful for metabolite identification. Users need to be aware of the possibility of errors in metabolite databases. Metabolite identification carbon efficiency (MICE) helps measure known metabolite identification confidence.