Stoll Stefan, Schweiger Arthur
Physical Chemistry Laboratory, ETH Hönggerberg, CH-8093 Zürich, Switzerland.
J Magn Reson. 2006 Jan;178(1):42-55. doi: 10.1016/j.jmr.2005.08.013. Epub 2005 Sep 26.
EasySpin, a computational package for spectral simulation and analysis in EPR, is described. It is based on Matlab, a commercial technical computation software. EasySpin provides extensive EPR-related functionality, ranging from elementary spin physics to data analysis. In addition, it provides routines for the simulation of liquid- and solid-state EPR and ENDOR spectra. These simulation functions are built on a series of novel algorithms that enhance scope, speed and accuracy of spectral simulations. Spin systems with an arbitrary number of electron and nuclear spins are supported. The structure of the toolbox as well as the theoretical background underlying its simulation functionality are presented, and some illustrative examples are given.
本文介绍了EasySpin，这是一个用于电子顺磁共振（EPR）光谱模拟和分析的计算软件包。它基于商业技术计算软件Matlab。EasySpin提供了广泛的与EPR相关的功能，从基本的自旋物理到数据分析。此外，它还提供了用于模拟液态和固态EPR及电子核双共振（ENDOR）光谱的程序。这些模拟功能基于一系列新颖的算法，这些算法提高了光谱模拟的范围、速度和准确性。支持具有任意数量电子和核自旋的自旋系统。介绍了该工具箱的结构及其模拟功能的理论背景，并给出了一些示例。
