Evaluation of Fast 2D NMR for Metabolomics
Evaluation of Fast 2D NMR for Metabolomics
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DOI：
10.1021/ac500966e
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发表时间：
2014-06-17
影响因子：
7.4
通讯作者：
Caldarelli, Stefano
中科院分区：
文献类型：
--
作者：
Le Guennec, Adrien;Giraudeau, Patrick;Caldarelli, Stefano
二维核磁共振(2D核磁共振)作为代谢组学的一种工具，由于其优于一维核磁共振(1D核磁共振)的分辨率而日益受到人们的重视。然而，2D核磁共振的特点是采集时间较长，这使得它不太适合高通量研究。在这篇文章中，我们从代谢组学的角度评价了两种加速ND核磁共振的方法，即超快采样(UF)和非均匀采样(NUS)。为此，模拟了来自受结直肠癌影响的受试者和对照组的血清代谢谱变化的模型样本，以及常规和加速的DQF-COSY和HSQC，被用1D H-1核磁共振进行分析。统计分析(OPLS-DA)对所有技术的群分离产生了类似的结果，但从2D光谱中识别生物标记物的能力大大增强，无论是在分子数量方面还是在分配的易用性方面都是如此。最有趣的是，快速的2D核磁共振技术可以得到与常规2D核磁共振类似的结果，从而为使用2D核磁共振进行高通量代谢组学研究开辟了道路。
Two-dimensional nuclear magnetic resonance (2D NMR) is increasingly explored as a tool for metabolomics because of its superior resolution compared to one-dimensional NMR (1D NMR). However, 2D NMR is characterized by longer acquisition times, which makes it less suitable for high-throughput studies. In this Article, we evaluated two methods for the acceleration of nD NMR, ultrafast (UF) and nonuniform sampling (NUS), in the context of metabolomics. To this end, model samples mimicking the metabolic profile variations in serum from subjects affected by colorectal cancer and controls were analyzed by 1D H-1 NMR along with conventional and accelerated DQF-COSY and HSQC. A statistical analysis (OPLS-DA) yielded similar results for the group separation with all techniques, but biomarker identification from 2D spectra was substantially enhanced, both in terms of number of molecules and easiness of assignment. Most interestingly, fast 2D NMR techniques lead to similar results as conventional 2D NMR, opening the way for high-throughput metabolomics studies using 2D NMR.