利用多个相似测量值对固态核磁共振波谱进行静态小波去噪

IF 2 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS
Peijun Song , Jun Xu , Xinjie Liu , Zhi Zhang , Xinglong Rao , Ricardo P. Martinho , Qingjia Bao , Chaoyang Liu
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引用次数: 0

摘要

为了提高核磁共振波谱的信噪比,尤其是低回磁比固态核磁共振波谱的信噪比,总是需要积累多次自由感应衰减扫描。在本研究中,我们提出了一种基于多个类似 NMR 图谱之间相关性的新去噪方法。与简单的多扫描平均或对最终平均光谱去噪不同,我们提出了一种基于小波的多相似扫描去噪技术(WDMS)。首先,应用静态小波变换将每个频谱分解为近似系数和细节系数。然后,根据不同光谱近似系数之间的皮尔逊相关系数和结构相似性指数计算出的权重乘以细节系数。最后,利用这些细节成分的平均值对光谱进行去噪处理。所提出的方法基于以下假设:多个光谱之间的噪声是不相关的,而不同光谱之间的峰值信号信息是相似的,因此保留了对数据进行进一步处理的可能性。作为演示,我们对 WDMS 处理后的光谱进行了标准小波去噪,进一步提高了信噪比。我们证实了基于 1D/2D 固态 MAS/静态 NMR 图谱多重扫描的去噪方法的可靠性。此外,我们还证明这种方法可用于处理单个 Car-Purcell-Meiboom-Gill (CPMG) 回波序列。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Stationary wavelet denoising of solid-state NMR spectra using multiple similar measurements

Stationary wavelet denoising of solid-state NMR spectra using multiple similar measurements

Accumulating several scans of free induction decays is always needed to improve the signal-to-noise ratio of NMR spectra, especially for the low gyromagnetic ratio solid-state NMR. In this study, we present a new denoising approach based on the correlations between multiple similar NMR spectra. Contrary to the simple averaging of multiple scans or denoising the final averaged spectrum, we propose a Wavelet-based Denoising technique for Multiple Similar scans(WDMS). Firstly, the stationary wavelet transform is applied to decompose every spectrum into approximation coefficients and detail coefficients. Then, the detail coefficients are multiplied by weights calculated based on Pearson's correlation coefficient and structural similarity index between approximation coefficients of different spectra. Finally, the average of these detailed components is used to denoise the spectra. The proposed method is carried on the assumption that noise between multiple spectra is uncorrelated while peak signal information is similar between different spectra, thus preserving the possibility of applying further processing to the data. As a demonstration, the standard wavelet denoise is applied to the WDMS-processed spectra, achieving a further increase in the S/N ratio. We confirm the reliability of the denoising approach based on multiple scans on 1D/2D solid-state MAS/static NMR spectra. In addition, we also show that this method can be used to deal with a single Car-Purcell-Meiboom-Gill (CPMG) echo train.

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来源期刊
CiteScore
3.80
自引率
13.60%
发文量
150
审稿时长
69 days
期刊介绍: The Journal of Magnetic Resonance presents original technical and scientific papers in all aspects of magnetic resonance, including nuclear magnetic resonance spectroscopy (NMR) of solids and liquids, electron spin/paramagnetic resonance (EPR), in vivo magnetic resonance imaging (MRI) and spectroscopy (MRS), nuclear quadrupole resonance (NQR) and magnetic resonance phenomena at nearly zero fields or in combination with optics. The Journal''s main aims include deepening the physical principles underlying all these spectroscopies, publishing significant theoretical and experimental results leading to spectral and spatial progress in these areas, and opening new MR-based applications in chemistry, biology and medicine. The Journal also seeks descriptions of novel apparatuses, new experimental protocols, and new procedures of data analysis and interpretation - including computational and quantum-mechanical methods - capable of advancing MR spectroscopy and imaging.
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