Plot85

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Plot85

• A program to plot and analyze energy-dispersive
  diffraction data
• Written by Kenneth Baldwin, with contributions
  from
• Donald Weidner (stress calculations)
• Kurt Leinenweber (implementation of the Decker
  EoS)
• Wayne Dollase (peak search)
• Robert Downs and Kurt Bartelmehs (Xpow)
• Charlie Prewitt (Celrf)
• David Cox, Warren Hamilton, Larry Finger and
  others (GPLS)

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What can Plot85 do?

• Graphically display energy-dispersive diffraction
  data for multiple detectors and different 2qs
• Fit peaks using least-squares (GPLS)
• Calibrate such data using known diffraction,
  fluorescence, and radioactive source information
• Measure stress/strain present in the data
• Adjust reference data for pressure and/or
  temperature
• Do all these things fairly easily
• All of these things could also be done manually,
  using multiple programs such as PeakFit, Excel,
  but here there are all done in one package.

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Basic Operating Parameters

• Written in Fortran, compiled to run under Windows
  (any recent version including Vista)
• Reads ASCII files in several formats
• Native MED format from NSLS or APS sources
• MCA format defined at NSLS
• X-Y data
• Scintag text file
• GSAS format
• Spring8 format
• Each of these formats has one channel of data per
  line, with (optional) headers
• The MED (multi-element detector) format has as
  many data points per line as there are detector
  elements.

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Typical Format for MED and APS Filesthe only
difference is the format of the file
specification the extension of APS files is
.nnn, (the file sequence number) while that for
MED files is .MED, (the file sequence number is
in the filename). Parameters listed in Green are
read in by Plot85 and used for some calculations.

• VERSION 3.1 version number for the MED data
  collection software (EPICS)
• ELEMENTS 4 number of detector
  elements
• DATE FEB 10, 2008 143119.266
• CHANNELS 2048
• ROIS 1 1 1 1 number of Regions of
  Interest for each detector
• REAL_TIME 600.0004883 600.0004883 600.0004883
  600.0004883 data collection time
• LIVE_TIME 597.0200195 598.0906982 597.0930786
  595.3029175 data collection time
• CAL_OFFSET 7.3871650e-003 4.3708317e-002
  6.1764356e-002 3.0904133e-002
• CAL_SLOPE 6.3439004e-002 6.0716305e-002
  6.0530562e-002 6.3930131e-002 energy
  calibration parameters
• CAL_QUAD -1.2096216e-008 1.0661148e-008
  1.2313741e-008 1.5168800e-008
• TWO_THETA 6.4975028 6.4994569 6.5017700
  6.5107512
• ROI_0_LEFT 808 844 844 803
• ROI_0_RIGHT 833 867 869 827
• ROI_0_LABEL wad240 wad240 wad240 wad240
  
• ENVIRONMENT X17B2OperatorName.VAL"E6351 Y8040
  E6351 U7703 J7501 U7659" ( )
• ENVIRONMENT X17B2SampleName.VAL"hot-pressed
  MgO" ( )
• ENVIRONMENT X17B2ExperimentComment1.VAL" " ( )
• ENVIRONMENT X17B2ExperimentComment2.VAL" " ( )
• ENVIRONMENT X17B2ExperimentComment3.VAL" " ( )

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Reference Files (Standards Files)

• Accessory files and information can be included
  in the plots. These include
• Standard.hkl
• .jcpds
• .pow
• X-ray fluorescence (built in)

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Standard.hkl

• A list of up to 40 diffraction standards, with up
  to 20 lines each
• NaCl name of standard, any text up to 20
  characters long
• 5.6402,,,,,,1 unit cell dimensions, plus a sample
  identifier (sample identifier non-zero for NaCl
  and MgO only)
• 1,1,1,3.26,13.,2 h, k ,l, d, intensity, peak
  orientation identifier, for 1st peak
• 2,0,0,2.821,100.,1 h, k ,l, d, intensity, peak
  orientation identifier, for 2nd peak
• 2,2,0,1.994,55.,3
• 2,2,2,1.628,15.,2
• 4,2,0,1.261,11.,4
• 999,0,0,0,0 terminating line
• Al2O3
• 4.758,4.758,12.99,90.,90.,120.,0
• 0,1,2,3.4802,75.
• 1,0,4,2.55105,90.
• 1,1,0,2.3796,40.
• 1,1,3,2.0855,100.
• 0,2,4,1.7401,45.
• 1,1,6,1.6015,80.
• 1,2,4,1.4046,30.
• 0,3,0,1.3739,50.

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MgO.jcpds (versions 1 4)

• One diffraction standard, with up to 20 lines each

VERSION 4 COMMENT MgO (JCPDS 4-0829, EOS from
Jackson) K0 160.000 K0P
4.00000 SYMMETRY CUBIC A 4.21300 ALPHAT
0.0000316 DIHKL 2.4310 10. 1.00
1.00 1.00 DIHKL 2.1060 100. 2.00
0.00 0.00 DIHKL 1.4890 52. 2.00
2.00 0.00 DIHKL 1.2700 4. 3.00
1.00 1.00 DIHKL 1.2160 12. 2.00
2.00 2.00 DIHKL 1.0533 5. 4.00
0.00 0.00 DIHKL 0.9665 2. 3.00
3.00 1.00 DIHKL 0.9419 17. 4.00
2.00 0.00 DIHKL 0.8600 15. 4.00
2.00 2.00 DIHKL 0.8109 3. 5.00
1.00 1.00
MgO (JCPDS 4-0829, EOS from Duffy et al, 95) 1
4.213, 177.0, 4.0 1.0 d (A) I/I0 h k
l 2.431 10 1 1 1 2.106 100
2 0 0 1.489 52 2 2 0 1.270
4 3 1 1 1.216 12 2 2
2 1.0533 5 4 0 0 0.9665 2
3 3 1 0.9419 17 4 2 0 0.8600
15 4 2 2 0.8109 3 5 1
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• Most of the operations occur within the graphics
  window (shown above), but much of the output is
  in the text window
• Some of the output is put into text files.

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Running the program creates two windows, a text
window and a graphics window.
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Description of Plot

• After the file is plotted, the following are
  displayed (next slide)
• The diffraction spectrum in terms of channel
  number
• Calibration information used, including 2q
• Reference spectrum, for standard listed
• Two Titles in our operations, Title 1 applies
  to the entire data set, and Title 2 applies to
  the current file only
• Filename and Path of displayed file
• Detector element number

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