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Optimized Angle Selection for Radial Sampled NMR Experiments

机译:径向采样NMR实验的最佳角度选择

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摘要

Sparse sampling offers tremendous potential for overcoming the time limitations imposed by traditional Cartesian sampling of indirectly detected dimensions of multidimensional NMR data. Unfortunately several otherwise appealing implementations are accompanied by spectral artifacts that have the potential to contaminate the spectrum with false peak intensity. In radial sampling of linked time evolution periods, the artifacts are easily identified and removed from the spectrum if a sufficient set of radial sampling angles is employed. Robust implementation of the radial sampling approach therefore requires optimization of the set of radial sampling angles collected. Here we describe several methods for such optimization. The approaches described take advantage of various aspects of the general simultaneous multidimensional Fourier transform in the analysis of multidimensional NMR data. Radially sampled data is primarily contaminated by ridges extending from authentic peaks. Numerical methods are described that definitively identify artifactual intensity and the optimal set of sampling angles necessary to eliminate it under a variety of scenarios. The algorithms are tested with both simulated and experimentally obtained triple resonance data.
机译:稀疏采样具有巨大的潜力,可以克服对多维NMR数据的间接检测维进行传统笛卡尔采样所施加的时间限制。不幸的是,其他一些具有吸引力的实现方式伴随着频谱伪影,它们可能会以错误的峰值强度污染频谱。在链接的时间演化周期的径向采样中,如果使用了足够的一组径向采样角,则容易识别伪影并将其从频谱中删除。因此,要可靠地实现径向采样方法,就必须优化所收集的径向采样角集。在这里,我们描述了用于这种优化的几种方法。所描述的方法在多维NMR数据分析中利用了一般同时多维傅里叶变换的各个方面。放射状采样的数据主要受到从真实峰延伸的山脊的污染。描述了数值方法,可以最终确定人为强度和在各种情况下消除人为强度所需的最佳采样角度集。使用模拟和实验获得的三重共振数据对算法进行测试。

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