SMolESY: an efficient and quantitative alternative to on-instrument macromolecular (1)H-NMR signal suppression.
SMolESY: an efficient and quantitative alternative to on-instrument macromolecular (1)H-NMR signal suppression.
复制标题
DOI：
10.1039/d0sc01421d
复制
发表时间：
2020-05-27
期刊：
影响因子：
8.4
通讯作者：
Lewis MR
中科院分区：
文献类型：
--
作者：
Takis PG;Jiménez B;Sands CJ;Chekmeneva E;Lewis MR
一维（1D）质子-核磁共振（1H-NMR）光谱是用于测量各种复杂生物样品类型中的小分子的已建立的技术。它具有可重复性，易于自动化，因此是常规和大规模应用的理想选择。然而，含有蛋白质、脂质、多糖和其他大分子的样品产生与来自小分子的信号重叠和卷积的宽信号。可以另外执行设计用于在采集期间抑制大分子信号的NMR实验类型，然而这些方法增加了总体样品分析时间和成本，特别是对于大型队列研究，并且不能产生可靠的定量数据。在这里，我们提出了一种替代的方式计算消除大分子信号，采用标准的1H-NMR光谱的数学微分，产生小分子增强光谱与保留的定量能力和提高分辨率。我们的方法以最简单的形式呈现，在化学信息学工具箱中实施，并成功应用于富含或可能富含大分子的各种生物基质的3000多个样品，为仪器实验提供了一种有效的替代方案，促进了NMR在常规和大规模应用中的使用。通过计算抑制1H-NMR大分子信号的小分子增强光谱（SMolESY）：仪器自旋回波实验的功能替代品。
One-dimensional (1D) proton-nuclear magnetic resonance (1H-NMR) spectroscopy is an established technique for measuring small molecules in a wide variety of complex biological sample types. It is demonstrably reproducible, easily automatable and consequently ideal for routine and large-scale application. However, samples containing proteins, lipids, polysaccharides and other macromolecules produce broad signals which overlap and convolute those from small molecules. NMR experiment types designed to suppress macromolecular signals during acquisition may be additionally performed, however these approaches add to the overall sample analysis time and cost, especially for large cohort studies, and fail to produce reliably quantitative data. Here, we propose an alternative way of computationally eliminating macromolecular signals, employing the mathematical differentiation of standard 1H-NMR spectra, producing small molecule-enhanced spectra with preserved quantitative capability and increased resolution. Our approach, presented in its simplest form, was implemented in a cheminformatic toolbox and successfully applied to more than 3000 samples of various biological matrices rich or potentially rich with macromolecules, offering an efficient alternative to on-instrument experimentation, facilitating NMR use in routine and large-scale applications. Small Molecule Enhancement SpectroscopY (SMolESY) by computational suppression of 1H-NMR macromolecular signals: a functional replacement for on-instrument spin-echo experiments.
登录
查看更多内容
影响因子：
7.4
作者：
Gowda, G. A. Nagana;Gowda, Yashas N.;Raftery, Daniel
通讯作者：
Raftery, Daniel
影响因子：
4.4
作者：
Barrilero, Ruben;Ramirez, Noelia;Correig, Xavier
通讯作者：
Correig, Xavier
影响因子：
10.1
作者：
Cortese, Nina;Capretti, Giovanni;Marchesi, Federica
通讯作者：
Marchesi, Federica
影响因子：
7.4
作者：
Rodriguez-Martinez, Andrea;Posma, Joram M.;Dumas, Marc-Emmanuel
通讯作者：
Dumas, Marc-Emmanuel
影响因子：
16.6
作者：
Mulder, Frans A. A.;Tenori, Leonardo;Luchinat, Claudio
通讯作者：
Luchinat, Claudio