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用Fortran—Ⅳ和Basic语言编写了X线粉末衍射花样的电子计算机检索程序:建立了供检索用的数据库(目前已储存了一千张常用卡片的主要信息);对几十组数据进行了试检索。所有存在相基本上没有漏检,误检较少,结果尚属满意。与国外目前常用的程序相比,本程序有两点改进:(1)在检索阶段,由于引入了物质类型判据和三强线判据,从而大大减少了误检;(2)在强度分配方面,作者根据最小二乘法原理提出了一种新方法。实践证明,这种方法比目前流行的Frevel法给出更合理的分配结果,有助于对检出相作进一步判别。
An electronic computer search program for x-ray powder diffraction patterns was written in Fortran-IV and Basic languages: a database for search was created (the primary information for a thousand commonly used cards has been stored); dozens of sets of data were tested Retrieve. All the existing phase basically did not miss detection, less false detection, the result is still satisfactory. Compared with the commonly used programs in foreign countries, this program has two improvements: (1) In the retrieval stage, due to the introduction of the material type criteria and the criteria of the three-strong line, the false detection is greatly reduced; (2) Aspects, the author proposed a new method based on the principle of least squares. Practice has proved that this method gives more reasonable distribution results than the popular Frevel method, which helps to further identify the detected phase.