rNMR: open source software for identifying and quantifying metabolites in NMR spectra.
rNMR: open source software for identifying and quantifying metabolites in NMR spectra.
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DOI：
10.1002/mrc.2526
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发表时间：
2009-12
期刊：
影响因子：
--
通讯作者：
Markley JL
中科院分区：
文献类型：
--
作者：
Lewis IA;Schommer SC;Markley JL
尽管核磁共振（NMR）广泛用于代谢组学，但没有公开可用的工具设计用于跨多光谱识别和量化代谢物。我们在这里介绍一个新的开源软件工具，rNMR，它提供了一种简单的基于图形的方法，用于可视化，识别和量化多个一维或二维NMR光谱中的代谢物。rNMR与现有的核磁共振波谱软件工具的不同之处在于，分析是基于感兴趣区域（roi）而不是峰值列表。roi包含用户定义的化学位移范围内的所有底层NMR数据。roi可以直观地检测，并且它们支持核磁共振信号的鲁棒量化。基于ROI的分析支持多达数百个光谱的代谢物信号的同时视图，并且ROI边界可以动态调整，以确保在整个数据集中一致地分析与指定原子对应的信号。我们描述了rNMR如何大大减少了复杂核磁共振数据的鲁棒生物分析分析所需的时间。rNMR分析产生了一种紧凑而透明的方式，可以将代谢组学研究的结果存档，以便其他人可以对其进行检查和评估。rNMR网站http://rnmr.nmrfam.wisc.edu提供可下载的Windows、Macintosh和Linux平台的rNMR版本，以及大量的帮助文档、教学视频和示例数据。版权所有©2009 John Wiley & Sons， Ltd
Despite the extensive use of nuclear magnetic resonance (NMR) for metabolomics, no publicly available tools have been designed for identifying and quantifying metabolites across multiple spectra. We introduce here a new open source software tool, rNMR, which provides a simple graphics-based method for visualizing, identifying, and quantifying metabolites across multiple one- or two-dimensional NMR spectra. rNMR differs from existing software tools for NMR spectroscopy in that analyses are based on regions of interest (ROIs) rather than peak lists. ROIs contain all of the underlying NMR data within user-defined chemical shift ranges. ROIs can be inspected visually, and they support robust quantification of NMR signals. ROI-based analyses support simultaneous views of metabolite signals from up to hundreds of spectra, and ROI boundaries can be adjusted dynamically to ensure that signals corresponding to assigned atoms are analyzed consistently throughout the dataset. We describe how rNMR greatly reduces the time required for robust bioanalytical analysis of complex NMR data. An rNMR analysis yields a compact and transparent way of archiving the results from a metabolomics study so that it can be examined and evaluated by others. The rNMR website at http://rnmr.nmrfam.wisc.edu offers downloadable versions of rNMR for Windows, Macintosh, and Linux platforms along with extensive help documentation, instructional videos, and sample data. Copyright © 2009 John Wiley & Sons, Ltd.
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