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A SYSTEM FOR QUANTITATIVE ANALYSIS BY AUTOMATED X-RAY POWDER DIFFRACTION

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"This document describes a series of independent FORTRAN programs which process the data files created by AUTO. In addition to quantitative analyses the programs yield relative intensities, reference intensity ratios, and run files which direct the data collection for quantitative analysis of unknowns. Four methods of quantitative analysis have been implemented: (1) the spiking method (addition of analyte), (2) the intensity ratio method, with or without the use of a special narrow slotted sample holder, (3) the internal standard method using reference intensity ratios [10, 11] in which both line overlap and chemical constraints are allowed, and (4) a modified spiking method for amorphous content determination. There are five quantitative analysis programs, two of which provide several options. Each of the five programs calls on a common set of FORTRAN subroutines to read AUTO data files, to calculate the net intensity of each line, and to calculate the variance of the net intensity of each line. These subroutines are discussed in chapter IV. Program SPIKE, for quantitative analysis by the spiking method, is presented in chapter V. Program RUNFIL, described in chapter VI, has several purposes. It can calculate relative intensities and reference intensity ratios. It is also used to prepare run files for directing data collection and analysis of a multiphase mixture using data collected on calibration standards. Program QUANT, chapters VII and VIII, performs quantitative analyses by either the intensity ratio method or the internal standard method of analysis. If line overlap must be analyzed or if the user wishes to introduce quantitative elemental data or if certain constraints on the derived weight fractions are to be employed QUANT writes a scratch file to be read and processed by program COBRAG. Program COBRAG, chapter IX, is only applicable for analysis by the internal standard method but is exceptionally general otherwise. The program AMORPHOUS, Chapter X, implements a modified spiking method for direct determination of amorphous content. All of the programs reported here were written in FORTRAN 77 to enhance portability and were written to permit interactive execution. The output of each program should be directed to a 132 character printer. Print out of each program is included as examples of their use. The programs are available from the authors on magnetic tape. Included on the tape are the source language routines and the test decks used to produce the examples discussed in this report."

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Last Updated September 29, 2016, 22:45 (LMT)
Created September 29, 2016, 22:45 (LMT)
Citation Snyder, Robert L.; Hubbard, Camden R. ---- Roy Long, A SYSTEM FOR QUANTITATIVE ANALYSIS BY AUTOMATED X-RAY POWDER DIFFRACTION, 2016-09-29, https://edx.netl.doe.gov/dataset/a-system-for-quantitative-analysis-by-automated-x-ray-powder-diffraction
Netl Product yes
Poc Email Roy.long@netl.doe.gov
Point Of Contact Roy Long
Program Or Project KMD
Publication Date 1984-1-1