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NUScon: A community-driven platform for quantitative evaluation of nonuniform sampling in NMR

Published

Author(s)

Yulia Pustovalova, Frank Delaglio, Darien Craft, Hari Arthanari, Ad Bax, Martin Billeter, Mark Bostock, Hesam Dashti, Flemming Hansen, Sven Hyberts, Bruce Johnson, Krzysztof Kazimierczuk, Hengfa Lu, Mark W. Maciejewski, Tomas Miljenovic, Mehdi Mobli, Daniel Nietlispach, Vladislav Orekhov, Robert Powers, Xiaobo Qu, Scott Robson, David Rovnyak, Gerhard Wagner, Jinfa Ying, Matthew Zambrello, Jeffrey C. Hoch, David Donoho, Adam D. Schuyler

Abstract

Although the concepts of non-uniform sampling (NUS) and non-Fourier spectral reconstruction in multidimensional NMR began to emerge four decades ago (Bodenhausen and Ernst, 1981; Barna and Laue, 1987), it is only relatively recently that NUS has become more commonplace. Advantages of NUS include the ability to tailor experiments to reduce data collection time and to improve spectral quality, whether through detection of closely spaced peaks (i.e., "resolution") or peaks of weak intensity (i.e., "sensitivity"). Wider adoption of these methods is the result of improvements in computational performance, a growing abundance and flexibility of software, support from NMR spectrometer vendors, and the increased data sampling demands imposed by higher magnetic fields. However, the identification of best practices still remains a significant and unmet challenge. Unlike the discrete Fourier transform, non-Fourier methods used to reconstruct spectra from NUS data are nonlinear, depend on the complexity and nature of the signals, and lack quantitative or formal theory describing their performance. Seemingly subtle algorithmic differences may lead to significant variabilities in spectral qualities and artifacts. A community-based critical assessment of NUS challenge problems has been initiated, called the "Nonuniform Sampling Contest" (NUScon), with the objective to determine best practices for processing and analyzing NUS experiments. We address this objective by constructing challenges from NMR experiments that we inject with synthetic signals and we process these challenges using workflows submitted by the community. In the initial rounds of NUScon our aim is to establish objective criteria for evaluating the quality of spectral reconstructions. We present here a software package for performing the quantitative analyses and we present the results from the first two rounds of NUScon. We discuss the challenges that remain and present a road-map for continued community-driven development with the ultimate aim to provide best practices in this rapidly evolving field. The NUScon software package and all data from evaluating the challenge problems are hosted on the NMRbox platform.
Citation
Journal of Magnetic Resonance
Volume
2
Issue
2

Keywords

NMR spectroscopy, spectral reconstruction, non-uniform sampling

Citation

Pustovalova, Y. , Delaglio, F. , Craft, D. , Arthanari, H. , Bax, A. , Billeter, M. , Bostock, M. , Dashti, H. , Hansen, F. , Hyberts, S. , Johnson, B. , Kazimierczuk, K. , Lu, H. , Maciejewski, M. , Miljenovic, T. , Mobli, M. , Nietlispach, D. , Orekhov, V. , Powers, R. , Qu, X. , Robson, S. , Rovnyak, D. , Wagner, G. , Ying, J. , Zambrello, M. , Hoch, J. , Donoho, D. and Schuyler, A. (2021), NUScon: A community-driven platform for quantitative evaluation of nonuniform sampling in NMR, Journal of Magnetic Resonance, [online], https://doi.org/10.5194/mr-2-843-2021, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=932546 (Accessed April 13, 2024)
Created November 25, 2021, Updated November 29, 2022