粉末衍射文件(PDF)的简况与使用

The synopsis and application of retrieval database of powder diffraction file (PDF)

粉末衍射文件(Powder Diffraction File)是国际衍射数据中心(International Centre for Diffraction Data)编辑、发行的纯化合物X射线衍射数据库。该数据库以表格形式向使用者提供化合物分子式,英文名称,晶系,空间群,晶面间距(d—值),相对强度,晶胞参数和Miller指数等内容。它由原来的印刷卡片发行改为目前的CD-ROM电子版本。截止到1999年底PDF-2数据库共收集约11.5万个化合物衍射数据,而且以每年至少增加1000个以上衍射数据的速度不断扩充。本文对其检索软件和物相定性分析方法也作了介绍。

The Powder Diffraction File (PDF) is a database of single phase X-ray powder patterns, edited and published by the International Centre for Diffraction Data. The data for each pattern presented in the form of tables of chemical formula, English name, crystallographic system, space group, interplanar spacings, relative intensities , cell parameter and Miller indices. It was published in the form of printing cards before, and now has been changed into the form of CD-ROM. As of release 1999, the total PDF-2 database contains about 115 thousands active patterns. The retrieval software concerned and the phase identification method are introduced.