Improved Butler-Reeds-Dawson algorithm for the inversion of two-dimensional NMR relaxometry data

DOI10.1155/2019/2102343MaRDI QIDQ2298169zbMATH OpenOpenAlexWikidataFDO

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

Publication date 20 February 2020

Published in Mathematical Problems in Engineering (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.1155/2019/2102343

Mathematics Subject Classification ID

Numerical methods for integral equations (65R20) Numerical methods for inverse problems for integral equations (65R32)

Review text

Summary: 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.

Recommendations

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Cited in

(4)

• An improved pulse sequence and inversion algorithm of \(T_2\) spectrum
• A novel efficient inversion method for three-dimensional NMR and the optimization of activation sequences and acquisition parameters
• 2DNMR data inversion using locally adapted multi-penalty regularization
• Uniform Penalty inversion of two-dimensional NMR relaxation data

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