Metabolomic analysis using optimized NMR and statistical methods
Metabolomic analysis using optimized NMR and statistical methods
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DOI：
10.1016/j.ab.2006.04.014
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发表时间：
2006-08-01
影响因子：
2.9
通讯作者：
Mueller, Luciano
中科院分区：
文献类型：
--
作者：
Aranibar, Nelly;Ott, Karl-Heinz;Mueller, Luciano
基于核磁共振的代谢组学需要强大的自动化方法，而基于核磁共振的代谢组学数据的准确性在很大程度上受到数据采集和处理方法的重复性的影响。有效的水共振信号抑制和一系列相关样品的可重现的光谱相位和基线轨迹对于统计分析至关重要。我们评估了生物体液核磁共振分析中常用的溶剂峰抑制方法在核磁共振谱自动处理方面的稳健性、重复性、灵敏度、选择性和实用性，以及脉冲序列和数据处理方法对代谢物图谱的模式识别和统计分析的敏感性的影响。我们对激发雕刻脉冲序列进行了两个修改，在松弛延迟期间，在激发溶剂抑制脉冲级联之前加上低功率的水共振预饱和脉冲。我们的分析表明，结合水预饱和和激发雕刻水抑制提供了最具重复性和信息丰富的生物流体的核磁共振谱。(C)2006 Elsevier Inc.保留所有权利。
NMR-based metabolomics requires robust automated methodologies, and the accuracy of NMR-based metabolomics data is greatly influenced by the reproducibility of data acquisition and processing methods. Effective water resonance signal suppression and reproducible spectral phasing and baseline traces across series of related samples are crucial for statistical analysis. We assess robustness, repeatability, sensitivity, selectivity, and practicality of commonly used solvent peak suppression methods in the NMR analysis of biofluids with respect to the automated processing of the NMR spectra and the impact of pulse sequence and data processing methods on the sensitivity of pattern recognition and statistical analysis of the metabolite profiles. We introduce two modifications to the excitation sculpting pulse sequence whereby the excitation solvent suppression pulse cascade is preceded by low-power water resonance presaturation pulses during the relaxation delay. Our analysis indicates that combining water presaturation with excitation sculpting water suppression delivers the most reproducible and information-rich NMR spectra of biofluids. (c) 2006 Elsevier Inc. All rights reserved.