Fast profiling of metabolite mixtures using chemometric analysis of a speeded-up 2D heteronuclear correlation NMR experiment
Fast profiling of metabolite mixtures using chemometric analysis of a speeded-up 2D heteronuclear correlation NMR experiment
复制标题
使用加速 2D 异核相关 NMR 实验的化学计量分析快速分析代谢物混合物
DOI：
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
K. Dorai
中科院分区：
文献类型：
--
作者：
R. Sharma;Navdeep Gogna;Harpreet Singh;K. Dorai
代谢物混合物的一维（1D）核磁共振光谱存在光谱共振的严重重叠，因此最近基于核磁共振的代谢组学研究的重点是使用二维（2D）核磁共振实验进行代谢物指纹识别。虽然标准的2D NMR实验提供了一个有吸引力的替代重叠共振的问题，他们遭受的实验时间长和灵敏度差的缺点。这项工作使用了一个快速的2D NMR实验，即2D ASAP-HSQC（加速通过共享相邻的偏振异质结单量子相关光谱）计划，它实现了良好的光谱分辨率在一小部分的实验时间所采取的标准2D NMR脉冲序列。该实验很容易在标准NMR光谱仪上实现，不需要专门的硬件，复杂的软件程序或昂贵的同位素标记。使用2D NMR数据集进行整个代谢组学研究，包括代谢物鉴定和为多变量统计分析准备输入数据。积分的2D交叉峰强度直接用作统计分析的输入变量。通过与使用1D质子NMR和标准2D HSQC NMR数据集获得的统计分析结果进行比较，验证了使用2D ASAP-HSQC光谱获得的统计分析结果，并且获得了良好的匹配。
One-dimensional (1D) NMR spectra of mixtures of metabolites suffer from severe overlap of spectral resonances and hence recent research in NMR-based metabolomics focuses on using two-dimensional (2D) NMR experiments for metabolite fingerprinting. While standard 2D NMR experiments offer an attractive alternative to the problem of overlapping resonances, they suffer from the disadvantages of long experimental time and poor sensitivity. This work uses a fast 2D NMR experiment namely the 2D ASAP-HSQC (acceleration by sharing adjacent polarization heteronuclear single quantum correlation spectroscopy) scheme, which achieves good spectral resolution in a fraction of the experimental time taken by the standard 2D NMR pulse sequences. The experiment is easy to implement on standard NMR spectrometers and does not require specialized hardware, complicated software routines or expensive isotope labeling. The entire metabolomics study, including metabolite identification and preparing input data for multivariate statistical analysis, is performed using the 2D NMR dataset. Integrated 2D cross-peak intensities are used directly as input variables for statistical analysis. The results of the statistical analysis obtained using the 2D ASAP-HSQC spectra were validated by comparing with those obtained by using 1D proton NMR and the standard 2D HSQC NMR datasets, and a good match was obtained.
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DOI：
10.1016/j.pnmrs.2013.12.001
发表时间：
2014-04
影响因子：
6.1
作者：
Frueh, Dominique P.
通讯作者：
Frueh, Dominique P.
影响因子：
15
作者：
Schulze-Suenninghausen, David;Becker, Johanna;Luy, Burkhard
通讯作者：
Luy, Burkhard
影响因子：
7.4
作者：
Clendinen CS;Pasquel C;Ajredini R;Edison AS
通讯作者：
Edison AS
影响因子：
5.1
作者：
Hu K;Wyche TP;Bugni TS;Markley JL
通讯作者：
Markley JL
影响因子：
4
作者：
Izrayelit, Yevgeniy;Robinette, Steven L.;Bose, Neelanjan;von Reuss, Stephan H.;Schroeder, Frank C.
通讯作者：
Schroeder, Frank C.