************************************************************** ************************************************************** ************* ************** ************* Documentation for NBS*QUANT85 ************** ************* ************** ************************************************************** ************************************************************** PROGRAM AUTHORS : R. L. Snyder, Institute for Ceramic Superconductivity, New York State College of Ceramics, Alfred University, Alfred, NY 14802, UNITED STATES. Tel. : (1) 607-871-2438 Fax. : (1) 607-871-2392 e-mail : snyder@xray.alfred.edu OR snyder@ceramics.bitnet C. R. Hubbard, High Temperature Materials Lab., P.O. Box 2008, Building 4515, Mail Stop 6064, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6064, UNITED STATES. Tel. : (1) 615-574-4472 Fax. : (1) 615-574-4913 e-mail : hubbardcr@ornl.gov NBS*QUANT85 - A package of programs to take the user through all the stages of quantitative analysis. ------------------------------------------------------------- NBS*QUANT85 is a package consisting of six separate but functionally related programs whose purposes are listed below. The program AUTO, referred to below, is a diffractometer control system developed by R. L. Snyder, C. R. Hubbard and N. Panagiotopoulos at the National Bureau of Standards in the 1980's. The ".raw" files in the current directory are examples of the output from program AUTO. The format of these ".raw" files is outlined in the document : "AUTO - A real time diffractometer control system"; R. L. Snyder, C. R. Hubbard and N. Panagiotopoulos, NBSIR 81-2229 (1981). (1). AMORPHOUS - A program to analyse AUTO quantitative analysis files for amorphous content by the Spiking Method. The program reads files corresponding to the analyte pattern plus two or more patterns of the analyte sample spiked with known quantities of the analyte phase. Then read a background file to define the "true" background under the regions specified as amorphous. This file should have the same regions as the data files. (2). AUTOPAIR - A program to convert an AUTO raw data file to a format that GIGIPLOT can handle. (3). COBRAG - A program to carry out a Copland-Bragg analysis for quantitative analysis by the Internal Standard Method. The binary input file used here must be previously prepared and written by program QUANT. (4). QUANT - A program to process ".run" files created by RUNFIL and executed by AUTO for Internal Standard and Intensity Ratio quantitative analysis. Relative intensity values for the Internal Standard Method, if entered, will be used to scale all lines from each standard to the 100% line. This allows comparison of the standard intensity values with all others on the same scale. If relative intensity values were not input to the program AUTO then they are computed for each line of each standard. (5). RUNFIL - A program to create ".run" files from standard ".raw" files prepared by program AUTO, in either Internal Standard or Intensity Ratio mode. The ".run" file is the set of data directing the quantitative analysis of an unknown. It contains the standard intensity values processed by this program (ie. RUNFIL) and all other data necessary to conduct a quantitative analysis using the Internal Standard or Intensity Ratio Method. This program is currently dimensioned for up to 30 files where each sample repetition and mounting is considered to be a separate file. In addiion, a maximum of 25 total lines for the entire analysis are allowed to be measured. Up to 10 unknown phases can be analysed. Relative intensity values for the Internal Standard Method, if entered, will be used to scale all lines from each standard to the 100% line. This allows comparison of the standard intensity values with all others on the same scale. If relative intensity values were not input to the program AUTO then they are computed for each line of each standard. (6). SPIKE - A program to analyse quantitative analysis files generated by the program AUTO, by means of the Spiking Method. The program reads files corresponding to the analyte pattern plus two or more patterns of the analyte sample spiked with known quantities of the analyte phase. COMMAND LINES : Each of the six programs above is invoked simply by typing the program name, eg. "quant" on UNIX or "run quant" on VMS systems. ------------------------------------------------------------------ OPERATIONAL DETAILS : Each of the files AP1.TXT through to AP8.TXT in the current directory is a complete listing of the screen output during a run of one or other of the six programs above. Specifically ... AP1.TXT - example run of RUNFIL using the CR065D and CR067D data sets. AP2.TXT - example run of SPIKE using some of the RS*D data sets. AP3.TXT - example run of RUNFIL using the RS066D and RS067D data sets. AP4.TXT - example run of QUANT using the RS076D and RS077D data sets. AP5.TXT - example run of RUNFIL using the CR065D and CR067D data sets. AP6.TXT - example run of QUANT using the CR069D and CR070D data sets. AP7.TXT - example run of COBRAG using the CR070D data set. AP8.TXT - example run of AMORPHOUS using some of the CH*D data sets. N.B. All of the data sets referred to above, together with a number of similar sets, can be found in the current directory. The files EX1.COM through to EX8.COM are the VMS command files which could be used to perform the example runs AP1.TXT to AP8.TXT, respectively, on a VMS system. These ".COM" files are all located in the current directory. Clearly, VMS users should change the directory pathways in the first two lines of the ".COM" files to suite their own systems. ------------------------------------------------------------------------