MetaboMiner--semi-automated identification of metabolites from 2D NMR spectra of complex biofluids.
MetaboMiner--semi-automated identification of metabolites from 2D NMR spectra of complex biofluids.
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DOI：
10.1186/1471-2105-9-507
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发表时间：
2008-11-28
影响因子：
3
通讯作者：
Wishart, David S.
中科院分区：
文献类型：
--
作者：
Xia, Jianguo;Bjorndahl, Trent C.;Tang, Peter;Wishart, David S.
一维（1D）1H核磁共振（NMR）光谱广泛用于涉及生物流体和组织提取物的代谢组学研究。有几个软件包支持通过光谱拟合技术通过1D 1H NMR进行化合物鉴定和定量。由于1D 1H NMR光谱的特征在于广泛的峰重叠或光谱拥挤，二维（2D）NMR，其增加的光谱分辨率，可以潜在地改善，甚至自动化化合物的鉴定或定量。然而，缺乏用于此目的的专用软件显着限制了2D NMR方法在大多数代谢组学研究中的应用。我们描述了一个独立的图形软件工具，称为MetaboMiner，它可以用来自动或半自动识别复杂的生物流体中的代谢物从二维NMR光谱。MetaboMiner能够处理1H-1H总相关光谱（TOCSY）和1H-13C杂原子单量子相关（HSQC）数据。它通过将生物流体混合物的NMR光谱中的2D光谱模式与包含约500种纯化合物的参考光谱的专门构建的库进行比较来识别化合物。使用化合物混合物的各种合成和真实的光谱进行的测试表明，MetaboMiner能够从高质量的NMR光谱中识别> 80%的可检测代谢物。MetaboMiner是一种免费提供的、易于使用的、基于NMR的代谢组学工具，有助于自动峰处理、快速化合物鉴定以及来自2D TOCSY或HSQC光谱的简易光谱注释。该程序使用全面的参考库以及用于峰匹配和化合物鉴定的强大算法，极大地简化了复杂2D NMR光谱中代谢物鉴定的过程。
One-dimensional (1D) 1H nuclear magnetic resonance (NMR) spectroscopy is widely used in metabolomic studies involving biofluids and tissue extracts. There are several software packages that support compound identification and quantification via 1D 1H NMR by spectral fitting techniques. Because 1D 1H NMR spectra are characterized by extensive peak overlap or spectral congestion, two-dimensional (2D) NMR, with its increased spectral resolution, could potentially improve and even automate compound identification or quantification. However, the lack of dedicated software for this purpose significantly restricts the application of 2D NMR methods to most metabolomic studies. We describe a standalone graphics software tool, called MetaboMiner, which can be used to automatically or semi-automatically identify metabolites in complex biofluids from 2D NMR spectra. MetaboMiner is able to handle both 1H-1H total correlation spectroscopy (TOCSY) and 1H-13C heteronuclear single quantum correlation (HSQC) data. It identifies compounds by comparing 2D spectral patterns in the NMR spectrum of the biofluid mixture with specially constructed libraries containing reference spectra of ~500 pure compounds. Tests using a variety of synthetic and real spectra of compound mixtures showed that MetaboMiner is able to identify >80% of detectable metabolites from good quality NMR spectra. MetaboMiner is a freely available, easy-to-use, NMR-based metabolomics tool that facilitates automatic peak processing, rapid compound identification, and facile spectrum annotation from either 2D TOCSY or HSQC spectra. Using comprehensive reference libraries coupled with robust algorithms for peak matching and compound identification, the program greatly simplifies the process of metabolite identification in complex 2D NMR spectra.
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影响因子：
11.4
作者：
Viant, MR;Rosenblum, ES;Tjeerdema, RS
通讯作者：
Tjeerdema, RS
影响因子：
1.8
作者：
Nicholson, JK;Lindon, JC;Holmes, E
通讯作者：
Holmes, E
影响因子：
3.5
作者：
BARRERE, B;PERES, M;SEYLAZ, J
通讯作者：
SEYLAZ, J
影响因子：
2.7
作者：
SEAVEY B R;FARR E A;MARKLEY J L
通讯作者：
MARKLEY J L
影响因子：
2.7
作者：
DELAGLIO, F;GRZESIEK, S;BAX, A
通讯作者：
BAX, A