Software-assisted serum metabolite quantification using NMR
Software-assisted serum metabolite quantification using NMR
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DOI：
10.1016/j.aca.2016.04.054
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发表时间：
2016-08-31
影响因子：
6.2
通讯作者：
Hwang, Geum-Sook
中科院分区：
文献类型：
--
作者：
Jung, Young-Sang;Hyeon, Jin-Seong;Hwang, Geum-Sook
代谢组学的目标是在给定的条件下分析整个代谢组，准确可靠地定量代谢物至关重要。绝对浓度比相对浓度更有价值;然而，基于NMR的血清代谢谱分析中最常用的方法（基于分组和全数据点峰定量）提供了代谢物的相对浓度水平，当代谢物峰在光谱中重叠时不可靠。在这项研究中，我们提出了软件辅助的血清代谢物定量（SASMeQ）的方法，它允许我们使用Chenomx软件识别和量化NMR谱中的代谢物。该软件使用TopSpin的ERETIC 2实用程序将数字合成峰添加到光谱中。SASMeQ方法将通过提供上级基于分组的定量的准确可靠的绝对定量方法来推进基于NMR的血清代谢谱分析。(C)2016爱思唯尔B. V.保留所有权利。
The goal of metabolomics is to analyze a whole metabolome under a given set of conditions, and accurate and reliable quantitation of metabolites is crucial. Absolute concentration is more valuable than relative concentration; however, the most commonly used method in NMR-based serum metabolic profiling, bin-based and full data point peak quantification, provides relative concentration levels of metabolites and are not reliable when metabolite peaks overlap in a spectrum. In this study, we present the software-assisted serum metabolite quantification (SASMeQ) method, which allows us to identify and quantify metabolites in NMR spectra using Chenomx software. This software uses the ERETIC2 utility from TopSpin to add a digitally synthesized peak to a spectrum. The SASMeQ method will advance NMR-based serum metabolic profiling by providing an accurate and reliable method for absolute quantification that is superior to bin-based quantification. (C) 2016 Elsevier B.V. All rights reserved.