死时间截断一维固态MAS核磁共振谱的迭代基线校正算法

IF 1.8 3区 化学 Q4 CHEMISTRY, PHYSICAL Solid state nuclear magnetic resonance Pub Date : 2020-12-01 DOI:10.1016/j.ssnmr.2020.101699
Maxime Yon, Franck Fayon, Dominique Massiot, Vincent Sarou-Kanian
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引用次数: 4

摘要

提出了一种适用于自动校正脉冲采集一维MAS核磁共振谱中死时间引起的时域截断滚动基线的算法。它依赖于对基线的迭代估计,该估计受死时间持续时间的限制,并结合直方图滤波器,允许自适应选择基线点。该方法不对核磁共振谱线的形状和宽度作任何假设,也不修改所获得的自由感应衰减点。这使得它适用于精确反褶积和定量的单脉冲MAS核磁共振光谱。通过将拟合的基线与理论基线进行比较,对19F、71Ga和23Na合成固体光谱的基线校正精度进行了评价。该算法的通用性也在23Na和71Ga的另外三个固态光谱上得到了验证。该算法通过用户友好的独立Matlab®应用程序提供给社区。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Iterative baseline correction algorithm for dead time truncated one-dimensional solid-state MAS NMR spectra

We present an algorithm suitable for automatically correcting rolling baseline coming from time-domain truncation induced by the dead time in pulse-acquire one-dimensional MAS NMR spectra. It relies on an iterative estimation of the baseline restricted in the time-domain by the dead time duration combined with a histogram filter allowing adaptive selection of the baseline points. This method does not make any assumption regarding the NMR resonances line shapes or widths and does not modify the acquired free induction decay points. This makes it suitable for accurate deconvolution and quantification of single-pulse MAS NMR spectra. The baseline correction accuracy is evaluated on synthetic solid-state spectra of 19F, 71Ga, and 23Na by comparing the fitted baseline to the theoretical one. The versatility of the algorithm is also exemplified on three additional solid-state spectra of 23Na and 71Ga. The algorithm is made available to the community through a user-friendly standalone Matlab® application.

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来源期刊
CiteScore
5.30
自引率
9.40%
发文量
42
审稿时长
72 days
期刊介绍: The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.
期刊最新文献
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