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Improved Butler-Reeds-Dawson Algorithm for the Inversion of Two-Dimensional NMR Relaxometry Data

机译：改进的Butler-Reeds-Dawson算法用于二维NMR弛豫数据的反演

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摘要

Two-dimensional (2D) NMR relaxometry has been widely used as a powerful new tool for identifying and characterizing molecular dynamics. Various inversion algorithms have been introduced to obtain the versatile relaxation information conveyed by spectra. The inversion procedure is especially challenging because the relevant data are huge in 2D cases and the inversion problem is ill-posed. Here, we propose a new method to process the 2D NMR relaxometry data. Our approach varies from Tikhonov regularization, known previously in CONTIN and Maximum Entropy (MaxEnt) methods, which need additional efforts to compute an appropriate regularization factor. This variety improves Butler-Reeds-Dawson algorithm to optimize the Tikhonov regularization problem and the regularization factor is calculated alongside. The calculation is considerably faster than the mentioned algorithms. The proposed method is compared with some widely used methods on simulated datasets, regarding algorithm efficiency and noise vulnerability. Also, the result of the experimental data is presented to test the practical utility of the proposed algorithm. The results suggest that our approach is efficient and robust. It can meet different application requirements.
机译：二维（2D）NMR弛豫法已被广泛用作识别和表征分子动力学的强大新工具。已经引入了各种反演算法以获得由频谱传达的通用弛豫信息。反演过程尤其具有挑战性，因为在2D情况下相关数据非常庞大，并且反演问题不适当。在这里，我们提出了一种处理2D NMR弛豫数据的新方法。我们的方法与之前在CONTIN和最大熵（MaxEnt）方法中已知的Tikhonov正则化不同，后者需要额外的精力来计算适当的正则化因子。该变种改进了Butler-Reeds-Dawson算法，以优化Tikhonov正则化问题，并同时计算了正则化因子。计算比提到的算法快得多。在算法效率和噪声易损性方面，将该方法与模拟数据集上一些广泛使用的方法进行了比较。此外，实验数据的结果被提出来测试该算法的实用性。结果表明，我们的方法是有效而稳健的。可以满足不同的应用需求。

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  • 来源
    《Mathematical Problems in Engineering》 |2019年第4期|2102343.1-2102343.11|共11页
  • 作者

    Su Guanqun; Zhou Xiaolong; Wang Lijia; Wang Xin; Yang Peiqiang; Nie Shengdong; Zhang Yingli;

  • 作者单位

    Univ Shanghai Sci & Technol, Inst Med Imaging Engn, Shanghai 200093, Peoples R China;

    Univ Shanghai Sci & Technol, Inst Med Imaging Engn, Shanghai 200093, Peoples R China;

    Univ Shanghai Sci & Technol, Inst Med Imaging Engn, Shanghai 200093, Peoples R China;

    Univ Shanghai Sci & Technol, Inst Med Imaging Engn, Shanghai 200093, Peoples R China;

    Shanghai Niumag Analyt Instrument Corp, Shanghai 200333, Peoples R China;

    Univ Shanghai Sci & Technol, Inst Med Imaging Engn, Shanghai 200093, Peoples R China;

    Shanghai Niumag Analyt Instrument Corp, Shanghai 200333, Peoples R China;

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