Fast Forward Maximum entropy reconstruction of sparsely sampled data

We present an analytical algorithm using fast Fourier transformations (FTs) for deriving the gradient needed as part of the iterative reconstruction of sparsely sampled datasets using the forward maximum entropy reconstruction (FM) procedure by Hyberts and Wagner [J. Am. Chem. Soc. 129 (2007) 5108]. The major drawback of the original algorithm is that it required one FT and one evaluation of the entropy per missing datapoint to establish the gradient. In the present study, we demonstrate that the entire gradient may be obtained using only two FT's and one evaluation of the entropy derivative, thus achieving impressive time savings compared to the original procedure. An example: A 2D dataset with sparse sampling of the indirect dimension, with sampling of only 75 out of 512 complex points (15% sampling) would lack (512 75) x 2 = 874 points per nu(2) slice. The original FM algorithm would require 874 FT's and entropy function evaluations to setup the gradient, while the present algorithm is similar to 450 times faster in this case, since it requires only two FT's. This allows reduction of the computational time from several hours to less than a minute. Even more impressive time savings may be achieved with 2D reconstructions of 3D datasets, where the original algorithm required days of CPU time on high-performance computing clusters only require few minutes of calculation on regular laptop computers with the new algorithm. (C) 2012 Elsevier Inc. All rights reserved.