Multidimensional Iterative Lineshape-Enhanced (SMILE) Reconstruction of Both Non-Uniformly Sampled and Conventional NMR Data

Published: November 19, 2016

Author(s)

Jinfa Ying, Frank Delaglio, Dennis Torchia, Adriaan Bax

Abstract

Implementation of a new algorithm, SMILE, is described for reconstruction of non-uniformly sampled two-, three- and four-dimensional NMR data, which takes advantage of the known phases of the NMR spectrum and the exponential decay of underlying time domain signals. The method is very robust with respect to the chosen sampling protocol and, in its default mode, also extends the truncated time domain signals by a modest amount of non-sampled zeros. SMILE can likewise be used to extend conventional uniformly sampled data, as an effective multidimensional alternative to linear prediction. The program is provided as a plug-in to the widely used NMRPipe software suite, and can be used with default parameters for mainstream application, or with user control over the iterative process to change the balance between reconstruction quality and computational resources. For large data sets, the method is robust and demonstrated for sparsities down to ca 1%, and final all-real spectral sizes as large as 300 Gb. Comparison between fully sampled, conventionally processed spectra and randomly selected NUS subsets of this data shows that the reconstruction quality approaches the theoretical limit in terms of peak position fidelity and intensity. SMILE essentially removes the noise-like appearance associated with the point-spread function of signals that are a default of five-fold above the noise level, but impacts the actual thermal noise in the NMR spectra only minimally. Therefore, the appearance and interpretation of SMILE-reconstructed spectra is indistinguishable from that of fully sampled spectra reconstructed by Fourier transform.
Citation: Journal of Biomolecular Nmr
Pub Type: Journals

Keywords

linear prediction, Non-uniform sampling, NUS, multi-dimensional NMR, spectral reconstruction, sparse sampling, 4D NMR
Created November 19, 2016, Updated October 30, 2018