一种EPR谱图模拟软件的研制

采用Microsoft Visual BASIC 4.0 for Windows 95编写了一个EPR谱图模拟软件.此软件采用鼠标控制命令按键进行程序过程.得到的图象分辨率和色彩优于用其他早期开发的BASIC语言编写的程序,打印的黑白图象质量也很好.运算时间小于20秒.这种软件可用于多种EPR模拟应用,包括自由基EPR谱图的模拟、过渡金属离子E PR谱图的模拟和二维EPR成像的模拟.EPR成像可以彩色强度图、等高线图或三维俯视图来表示.所有的模拟图象均可用激光打印机打印成黑白图片.自由基模拟程序的数据组有2560点.EPR成像的像素一般为128×128点.

A SOFTWARE FOR EPR SIMULATIONS

An EPR spectrum simulation software was written by using Microsoft Visual BASIC 4.0 for Windows 95. A normal calculation can be finished in less than 20s. The software was specially designed for multiple EPR simulation applications. It can be used for simulation of free radical EPR spectra, transition metal complexes/compounds EPR spectra and 2-dimensional EPR imagings. EPR imagings can be displayed in colorgrams, contour maps or 3-dimensional pictures. All the simulated images may be printed into monochrome pictures by using a HP 5L laserjet printer. By editing codes, one can choose a set of parameters for simulating calculation of different paramagnetic substances or for other data process. In the program 2560 point data are used for free radical simulation, and 128×128 for EPR imaging simulation.