Exploring signal-to-noise ratio and sensitivity in non-uniformly sampled multi-dimensional NMR spectra.
Exploring signal-to-noise ratio and sensitivity in non-uniformly sampled multi-dimensional NMR spectra.
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DOI：
10.1007/s10858-012-9698-2
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发表时间：
2013-02
影响因子：
2.7
通讯作者：
Wagner G
中科院分区：
文献类型：
--
作者：
Hyberts SG;Robson SA;Wagner G
众所周知，非均匀采样（NUS）允许以通过间接维度的传统均匀采集无法获得的分辨率采集多维NMR谱。然而，NUS对信噪比（SNR）和灵敏度的影响较少被记录。SNR和灵敏度是NMR实验的重要方面，因为它们定义了可以获得的数据的质量和范围。这对于具有低浓度生物大分子样品的光谱学特别重要。根据如何测量噪声，有不同的定义SNR的方法，SNR和灵敏度之间的区别通常不清楚。虽然存在用于测量高浓度NMR标准物（例如蔗糖）的灵敏度的定义的程序，但是当比较用于具有接近噪声水平的许多弱信号的生物大分子的光谱的不同采集和处理方法时，不存在灵敏度的明确或普遍接受的定义。在这里，我们提出的工具，估计信噪比和灵敏度的NUS光谱的采样时间表和重建方法。我们比较均匀采集的光谱与NUS光谱在相同的总测量时间。当仅对奈奎斯特网格点的1/k进行采样时获得的时间节省用于测量每增量的k倍扫描。我们表明，明智地选择NUS时间表与合适的重建方法可以产生显着增加的SNR在相同的总测量时间。此外，我们建议将灵敏度定义为检测到弱峰的概率，并表明时间等效NUS可以显着增加这种检测灵敏度。灵敏度增益随着NUS间接维度的数量而增加。因此，精心选择的NUS时间表和重建方法可以显着增加具有挑战性的生物大分子的多维NMR光谱的信息内容。
It is well established that non-uniform sampling (NUS) allows acquisition of multi-dimensional NMR spectra at a resolution that cannot be obtained with traditional uniform acquisition through the indirect dimensions. However, the impact of NUS on the signal-to-noise ratio (SNR) and sensitivity are less well documented. SNR and sensitivity are essential aspects of NMR experiments as they define the quality and extent of data that can be obtained. This is particularly important for spectroscopy with low concentration samples of biological macromolecules. There are different ways of defining the SNR depending on how to measure the noise, and the distinction between SNR and sensitivity is often not clear. While there are defined procedures for measuring sensitivity with high concentration NMR standards, such as sucrose, there is no clear or generally accepted definition of sensitivity when comparing different acquisition and processing methods for spectra of biological macromolecules with many weak signals close to the level of noise. Here we propose tools for estimating the SNR and sensitivity of NUS spectra with respect to sampling schedule and reconstruction method. We compare uniformly acquired spectra with NUS spectra obtained in the same total measuring time. The time saving obtained when only 1/k of the Nyquist grid points are sampled is used to measure k-fold more scans per increment. We show that judiciously chosen NUS schedules together with suitable reconstruction methods can yield a significant increase of the SNR within the same total measurement time. Furthermore, we propose to define the sensitivity as the probability to detect weak peaks and show that time-equivalent NUS can significantly increase this detection sensitivity. The sensitivity gain increases with the number of NUS indirect dimensions. Thus, well-chosen NUS schedules and reconstruction methods can significantly increase the information content of multidimensional NMR spectra of challenging biological macromolecules.
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影响因子：
15
作者：
Hyberts, Sven G.;Takeuchi, Koh;Wagner, Gerhard
通讯作者：
Wagner, Gerhard
影响因子：
2.7
作者：
Hyberts SG;Frueh DP;Arthanari H;Wagner G
通讯作者：
Wagner G
影响因子：
16.6
作者：
Kazimierczuk, Krzysztof;Orekhov, Vladislav Yu.
通讯作者：
Orekhov, Vladislav Yu.
影响因子：
2.7
作者：
Coggins BE;Zhou P
通讯作者：
Zhou P
影响因子：
8.6
作者：
Hyberts, Sven G.;Arthanari, Haribabu;Wagner, Gerhard
通讯作者：
Wagner, Gerhard