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BT-1 Data

Data Reduction

BT-1 data is typically collected over 11 degrees in 2-theta for 32 detectors. It must then be transformed to a 1-D pattern, multiples of which can then be summed with statistical weights taken in to account to give a final GSAS file (Convenient for use in EXPGUI). These files can be plotted, or saved in other useful formats using the CMPR software (thanks to Brian Toby, APS).

Windows executables of gformat and proprep with instructions.
Source code suitable to be compiled with g77 on most *nix/OSX machines

If you use OSX you can use these pre-compiled versions osx.tar.gz(uncompress with "tar -xvf OSX.tar.gz", and note that the 2 'lib' files must be moved from their unzipped location (i.e. from that directory type: "sudo mv libgfortran.5.dylib /usr/local/lib." and give your password) You should probably move the 2 executables to comewhere in your PATH as well, for instance /usr/local/bin/. 

 

Data Plotting

The useful CMPR program by Brian Toby is available from the Advanced Photon Source, along with GSAS/EXPGUI and GSAS-II.

Sometimes, you may wish to do something different from the regular data collection. We have a few Python codes to plot temperature and H-field for a few circumstances. These programs assume that you have a functional python environment on your computer. These programs are installed on the BT-1 instrument computer (you only need to type 'readtemp', 'readtemp-1file xxxxx001.bt1' or 'BT1-plot xxxxx001.bt1'.) 

Plot the average temperature of all data points in a file, for all files in a directory DOWNLOAD 
This python program will read the temperatures of each data point collected in each BT-1 data file in the directory it is run from. 
The data is plotted for the mean T, a blue error bar for the std dev. and a red error bar that indicates wether the maximum deviation from the mean for each file listed horizontally. This is useful to quickly check for thermal equilibrium throughout data collection in one convenient plot. 
Usage: python readtemp.py 

Plot the temperature at each data point in a file DOWNLOAD 
This python program will read the temperatures of each data point collected in a given BT-1 data file. 
The data is plotted for each detector position. This is useful to check in more detail about the thermal history throughout data collection in one convenient plot. 
Usage: python readtemp-1file.py xxxxx001.bt1 

Plot the temperature or H-field at a fixed angle DOWNLOAD 
This python program will plot the temperature or (if available) the H-filed dependence of each data point in a BT-1 file. It is appropriate ONLY for those times when sitting on a particular Bragg peak and scanning T or H. The chosen detector (via the slider) dependence against T or H (if a BH1 file is available) is plotted. Data can be saved as det#.dat with the 'save' usa-button.  Warning - If there is random lines on the plot- you do not have the right type of measurement to make this plotting program useful! 
Usage: python BT1-plot.py xxxxx001.bt1

Data Refinement

Data refinement can proceed through a number of avenues, using a number of different softwares. The choice is up to the individual, but here we provide a simple set of data fit with a mostly gaussian peaks shape to start of the user. Please remember that the units in GSAS at in 100th's of a degree so most other software needs to have these values divided by 100 equivalent parameters.

Links to sample datasets taken at the BT-1 diffractometer using a sintered sample of alumina, kindly provided by Dr. David Cox of Brookhaven National Laboratory. This sample is a real-world sample, not a SRM. This sample contributes relatively minor amounts of broadening, so these data provide a good reference for the instrumental resolution. Data collection times vary with the requirements of the study, the quality of the material and the sample size, but the data collection times used for these measurements are representative of what is typically required for a sample with volume 3-10 ml. Files are provided in two formats: as REFINE .raw files, and as GSAS files (.gsas/.inst). 

Monochromator
& Collimation
file link parameter link data collection
time (hours)
Ge(311) 60'
Al2O3023.gsas
Al2O3023.inst 1
Ge(311) 15' gealu002.raw 
gealu002.gsas
gealu002.inst 3
Ge(311) 7' gealu004.raw 
gealu004.gsas
gealu004.inst 7.5
Cu(311) 60'
Al2O3025.gsas
Al2O3025.inst 3
Cu(311) 15' cualu001.raw 
cualu001.gsas
cualu001.inst 6
Cu(311) 7' cualu005.raw 
cualu005.gsas
cualu005.inst 11
Ge(733) 60'
Al2O3029.gsas
Al2O3029.inst 6
Ge(733) 15' ge733001.raw 
ge733001.gsas
ge733001.inst 8
Ge(733) 7' ge733002.raw 
ge733002.gsas
ge733002.inst 16

Database

Internal to NIST? You have access to the Inorganic Crystal Structure Database - Search Page

 

 

Created March 5, 2019, Updated November 15, 2019