The EASY-GOING deconvolution (EGdeconv) program is extended to enable fast and automated fitting of multiple quantum magic angle spinning (MQMAS) spectra guided by evolutionary algorithms. We implemented an analytical crystallite excitation model for spectrum simulation. Currently these efficiencies are limited to two-pulse and z-filtered 3QMAS spectra of spin 3/2 and 5/2 nuclei, whereas for higher spin-quantum numbers ideal excitation is assumed. The analytical expressions are explained in full to avoid ambiguity and facilitate others to use them. The EGdeconv program can fit interaction parameter distributions. It currently includes a Gaussian distribution for the chemical shift and an (extended) Czjzek distribution for the quadrupolar interaction. We provide three case studies to illustrate EGdeconv's capabilities for fitting MQMAS spectra. The EGdeconv program is available as is on our website http://egdeconv.science.ru.nl for 64-bit Linux operating systems.
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EASY-GOING deconvolution: Automated MQMAS NMR spectrum analysis based on a model with analytical crystallite excitation efficiencies.
J Magn Reson
March 2013
Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
The EASY-GOING deconvolution (EGdeconv) program is extended to enable fast and automated fitting of multiple quantum magic angle spinning (MQMAS) spectra guided by evolutionary algorithms. We implemented an analytical crystallite excitation model for spectrum simulation. Currently these efficiencies are limited to two-pulse and z-filtered 3QMAS spectra of spin 3/2 and 5/2 nuclei, whereas for higher spin-quantum numbers ideal excitation is assumed.
View Article and Find Full Text PDFEASY-GOING deconvolution: combining accurate simulation and evolutionary algorithms for fast deconvolution of solid-state quadrupolar NMR spectra.
J Magn Reson
August 2011
Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
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.
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