A Versatile Minicomputer X-Ray Search/Match System

Abstract

The operation of a new polycrystalline phase identification method using the IBM Series/1 minicomputer is described. Data of the unknown can be entered by automatic transfer of previous runs, stored data sets and manually. Full screen menu selections are provided to facilitate operations and correct entries. Typical S/M time for a multi-phase inorganic mixture containing 43 reflections using a 0.3° window averaged 11 sec per 100 standards and with simple chemical prescreening less than 4 sec including program initialization and calculations of comprehensive figures of merit. Interactive options provide graphics terminal comparison of the unknown pattern with selected standards which appear as diffractometer patterns, subtraction of identified standards from the unknown and others. Utility programs permit storing data sets for later analysis, user created files and a program to display any file standard as a diffractometer pattern.

A plug-in program to perform Hanawalt or Fink search-indexing using organics entries in the ICDD PDF-4/organics 2003 database

“…Most of the commercial software packages for qualitative phase identification have been designed to implement fully automatic search/match sequences (Faber et al , 2001; Johnson and Vand, 1965; Nichols, 1966; Frevel et al , 1976; Marquardt, 1979; Snyder, 1980; Jobst and Goebel, 1981; Parrish et al , 1981; Jenkins et al , 1979; Goehner and Garbauskas, 1984; Toby, 1990; Caussin et al , 1993). On the other hand, traditional methods of search/match (based on d spacings, intensities, and chemistry) are mainly manual techniques using paper-based search/indices.…”