粉末X-射线衍射谱图的计算机物相分析  

Identification of crystalline mixtures through analysis of X-ray powder diffraction data

作　　者：郗云飞[1] 卓栋涛[1] 林少凡[1] 

机构地区：[1]南开大学中心实验室,天津300071

出　　处：《计算机与应用化学》2003年第1期201-204,共4页Computers and Applied Chemistry

摘　　要：由国内自主开发,以X-射线衍射标准数据库为基础,比较完善及可靠的计算机物相分析系统仍不多见,随着我国加入WTO,开发一套拥有自主知识产权的识别系统变得十分重要。本程序以ICDD(国际晶体粉末衍射中心)的PDF2文件(粉末衍射文件)作为标准数据库,以Microsoft Visual C++ 6.0为开发工具,程序为Windows界面,采用向导式设计,具有谱图显示功能,改变了以往同类程序DOS界面不友好、速度慢、匹配不够准确及其它诸多缺点,并且多处使用人机对话方式,用户既可以让程序自动识别又可以根据经验,人工参与来提高识别准确度。本程序主要采用3,6,9强峰匹配筛选,元素及全谱图对照等手段。经程序计算与识别后,会将所有匹配上的记录以列表及谱图形式列出以供使用者参考,并且引入兼容性概念,将最终匹配上的记录加以组合,以确定物相组成,并且进行评分及计算各组分的粗略百分比组成,最终组合出结果,以谱图形式列出。它具有速度快、匹配准确等优点,能明确指出样品的物相构成。Nowadays, it is difficult to find a perfect and reliable China-developed program for the identification of crystalline mixtures based on X-ray diffraction standard database. However, after China becomes a member of WTO, it is of great significance for China to have such an i-dentification program with our own right of property. The present program takes the PDF - 2 documents of ICDD (International Center for Diffraction Data) as its database, the Microsoft Visual C + + 6.0 as its tool for development, and with the interface of Windows. The guide-style of the program in designing equips it with the function of spectrogram display and therefore it has avoided the drawbacks shared by all other DOS programs of its kind such as the unpleasantness of interface, slow speed and inaccuracy in matching etc. As the present program has adopted the man-machine-conversation mode in quite some places, the user can either give a free rein to the program for it to automatically carry out the identification or use his own experience to raise the accuracy. The program mainly employs the methods of using 3, 6, or 9 most intensive peaks for pre-filtering, and uses the elements matching and all peaks-matching methods. After calculation and identification, the program will show the records of all the matched in form of lists or figures for the user's reference. It will also use compatible concepts to combine the records of the finally matched ones so as to determine the combination of the crystalline mixtures, mark the results and calculate the rough percentage of each component in the group; and work out the final results and show them up in figures. The program performs its duties quickly and can match accurately. It can clearly tell you the composition of the samples, which is beyond the capability of other similar software.

关 键 词：物相分析 粉末衍射 匹配 人机对话 兼容性 

分 类 号：O641[理学—物理化学]