Practical Nonuniform Sampling and Non-Fourier Spectral Reconstruction for Multidimensional NMR
A general approach to accelerating multidimensional NMR experiments via nonuniform sampling and maximum entropy spectral reconstruction was first demonstrated by Laue and colleagues in 1987. Following decades of continual improvements involving dozens of software packages for non-Fourier spectral analysis and many different schemes for nonuniform sampling, we still lack a clear consensus on best practices for sampling or spectral reconstruction, and programs for processing nonuniformly sampled data are not particularly user-friendly. Nevertheless, it is possible to discern conservative and general guidelines for nonuniform sampling and spectral reconstruction. Here, we describe a robust semi-automated workflow that employs these guidelines for simplifying the selection of a sampling schedule and the processing of the resulting nonuniformly sampled multidimensional NMR data. Our approach is based on NMRbox, a shared platform for NMR software that facilitates workflow development and execution, and enables rapid comparison of alternate approaches.
Key wordsNonuniform sampling NMR Multidimensional Maximum entropy reconstruction (MaxEnt) Spectral reconstruction Nus-tool
We thank Alan S. Stern, Gerard Weatherby, Frank Delaglio, David Rovnyak, and Levi Craft for useful discussions and technical support. Support for NMRbox from the US National Institutes for Health (via grant P41GM111135) is gratefully acknowledged. Support from NIH (via grant R21GM104517) for research on MaxEnt reconstruction is also gratefully acknowledged.
- 1.Hoch JC, Stern AS (1996) NMR data processing. Wiley-Liss, New YorkGoogle Scholar
- 2.Jeener J (1971) Oral presentation. Ampere International Summer School, Basko Polje, YugoslaviaGoogle Scholar
- 3.Barna JCJ, Laue ED (1987) Conventional and exponential sampling for 2D NMR experiments with application to a 2D NMR spectrum of a protein. J Magn Reson 75:384–389Google Scholar
- 4.Barna JCJ, Laue ED, Mayger MR, Skilling J, Worrall SJP (1987) Exponential sampling, an alternative method for sampling in two-dimensional NMR experiments. J Magn Reson 73:69–77Google Scholar
- 18.Monajemi H (2016) Phase transitions in deterministic compressed sensing, with application to magnetic resonance spectroscopy. Stanford University, Stanford, CAGoogle Scholar
- 23.Hyberts SG, Milbradt AG, Wagner AB, Arthanari H, Wagner G (2012) Application of iterative soft thresholding for fast reconstruction of NMR data non-uniformly sampled with multidimensional Poisson gap scheduling. J Biomol NMR 52:315–327. doi: 10.1007/s10858-012-9611-z CrossRefPubMedPubMedCentralGoogle Scholar
- 25.Fenwick M, Weatherby G, Vyas J, et al. CONNJUR Workflow Builder: A software integration environment for spectral reconstruction. Journal of Biomolecular NMR. 2015;62(3):313–326. doi: 10.1007/s10858-015-9946-3
- 26.Hyberts SG, Heffron GJ, Tarragona NG, Solanky K, Edmonds KA, Luithardt H, Fejzo J, Chorev M, Aktas H, Colson K, Falchuk KH, Halperin JA, Wagner G (2007) Ultrahigh-resolution (1)H-(13)C HSQC spectra of metabolite mixtures using nonlinear sampling and forward maximum entropy reconstruction. J Am Chem Soc 129:5108–5116CrossRefPubMedPubMedCentralGoogle Scholar