Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
J Magn Reson. 2011 Aug;211(2):114-20. doi: 10.1016/j.jmr.2011.04.009. Epub 2011 May 4.
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.
一种快速准确的一维固态四极核磁共振粉末样品谱反卷积拟合程序。通过使用包含模拟时域/频域数据的库，降低了理论谱合成的计算成本。这些库只需计算一次，并且使用 NMR 社区中现成的第三方模拟软件，以确保在实验条件下具有最大的灵活性和准确性。EASY-GOING 去卷积（EGdeconv）配备了进化算法，可提供稳健的多参数拟合，并提供高效的并行计算。该程序通过结合（扩展）Czjzek 和序参量模型，支持对固态中相对化学位置丰度和（无序）的定量分析。为了说明 EGdeconv 当前的功能，我们提供了三个案例研究。鉴于该程序的简单概念，它可以很方便地扩展到包括其他 NMR 相互作用。该程序可在 64 位 Linux 操作系统上免费使用。
