X-ray structure analysis system for fibrous polymers using imaging plate and GUI

本研究项目的目的是改进我们实验室使用的纤维聚合物的X射线结构分析系统，并将该系统在全球范围内推广，以造福相关研究人员。我们改变了最初的计划，因为在本研究期限的四年里，市场上出现了价格合理的高性能个人计算机。在我们的最终方案中，我们将系统分为两部分，数据处理部分和结构分析部分。对于前一部分，我们使用工作站，对于后者，我们使用几台至少具有奔腾处理器的 MS-Windows PC。在本项目中，我们主要改进了结构分析部分，得到了以下结果。(1)WinLALS程序由最新版本的LALS(Linked-Atom Least-Squares)程序重构，并用Fortran 90编码，在MS-Windows PC上运行。(2)PreLALS旨在帮助WinLALS用户通过易于使用的图形用户界面准备输入数据，查看结构分析各个阶段的分子和晶体结构，并执行WinLALS。(3)四个计算结果WinLALS 程序对壳聚糖、三乙酰凝胶多糖、聚酰亚胺和聚(乙二醇丁二酸酯) 化合物的结果与最新版本的 LALS 获得的结果完全一致。使用PC有很多优点，例如计算时间短、易于使用、成本效益高、无负担。

The aim of this research project is to improve X-ray structure analysis system for fibrous polymers which we are using in our laboratory and to circulate this system globally for the benefit of related researchers. We changed our initial plan because of the high performance personal computer being available on the market with reasonable price during four years of this research term. In our final plan, we divided the system into two parts, data processing part and structure analysis part. For the former part we use a Work Station and for the latter we use several MS-Windows PCs having a minimum of Pentium. In this project we mainly improved structure analysis part and following results were obtained.(1) WinLALS program was reconstructed from the latest version of LALS (Linked-Atom Least-Squares) program and coded with Fortran 90 to run on MS-Windows PC.(2) PreLALS was designed to help WinLALS users to prepare input data with easy-to-use graphical user interface, to view molecular and crystal structure at various stages of structure analysis, and to execute WinLALS.(3) Four computational results of WinLALS program for the compounds of chitosan, triacetylcurdlan, polyimide and poly(ethylenesuccinate) were completely coincident with those obtained by the recent version of LALS. There are many merits of using PCs, such as computational time, easy to use and cost efficiency without burden.