title: EASY-GOING deconvolution: combining accurate simulation and evolutionary algorithms for fast deconvolution of solid-state quadrupolar NMR spectra.
abstract: A fast and accurate fit program is presented for deconvolution of one-dimensional solid-state quadrupolar NMR spectra of powdered materials. Computational costs of the synthesis of theoretical spectra are reduced by the use of libraries containing simulated time/frequency domain data. These libraries are calculated once and with the use of second-party simulation software readily available in the NMR community, to ensure a maximum flexibility and accuracy with respect to experimental conditions. EASY-GOING deconvolution (EGdeconv) is equipped with evolutionary algorithms that provide robust many-parameter fitting and offers efficient parallellised computing. The program supports quantification of relative chemical site abundances and (dis)order in the solid-state by incorporation of (extended) Czjzek and order parameter models. To illustrate EGdeconv's current capabilities, we provide three case studies. Given the program's simple concept it allows a straightforward extension to include other NMR interactions. The program is available as is for 64-bit Linux operating systems.
authors: Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands. l.grimminck@science.ru.nl
authors: Dennis L A G
authors: DL
authors: Grimminck
authors: Ben J W
authors: BJ
authors: Polman
authors: Arno P M
authors: AP
authors: Kentgens
authors: W Leo
authors: WL
authors: Meerts