Plot85A 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)

What can Plot85 do?• Graphically display energy-dispersive diffraction data

for multiple detectors and different 2s• 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 easilyAll of these things could also be done manually, using

multiple programs such as PeakFit, Excel, but here there are all done in one package.

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.

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 14:31:19.266• 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: X17B2:OperatorName.VAL="E6351 Y8040 E6351 U7703 J7501 U7659" ( )• ENVIRONMENT: X17B2:SampleName.VAL="hot-pressed MgO" ( )• ENVIRONMENT: X17B2:ExperimentComment1.VAL=" " ( )• ENVIRONMENT: X17B2:ExperimentComment2.VAL=" " ( )• ENVIRONMENT: X17B2:ExperimentComment3.VAL=" " ( )• ENVIRONMENT: X17B2:ExperimentComment4.VAL="MgO" ( )• ENVIRONMENT: X17B2:ExperimentComment5.VAL="MgO" ( )• ENVIRONMENT: X17B2:LVP_furnace_calcs.G="-0.000" (main pump pressure Keithley channel 9 Heise gauge)• ENVIRONMENT: X17B2:LVP_tc1_calcs.I="28.11018" (Thermocouple1 Temperature)• ENVIRONMENT: X17B2:LVP_furnace_calcs.D="0.002" (Heater power)

• many more ENVIRONMENT:X17B2 variables• DATA: • 0 0 0 0 number of counts in channel 0 for each of the four detectors• 1701 1044 361 1231 number of counts in channel 1 for each of the four detectors• 2885 1618 362 1753 number of counts in channel 2 for each of the four detectors

• Continues for a total of 2048 channels of data

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)

Standard.hklA list of up to 40 diffraction standards, with up to 20 lines eachNaCl name of standard, any text up to 20 characters long5.6402,,,,,,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 peak2,0,0,2.821,100.,1 h, k ,l, d, intensity, peak orientation identifier, for 2nd peak2,2,0,1.994,55.,32,2,2,1.628,15.,24,2,0,1.261,11.,4999,0,0,0,0 terminating lineAl2O34.758,4.758,12.99,90.,90.,120.,00,1,2,3.4802,75.1,0,4,2.55105,90.1,1,0,2.3796,40.1,1,3,2.0855,100.0,2,4,1.7401,45.1,1,6,1.6015,80.1,2,4,1.4046,30.0,3,0,1.3739,50.1,0,10,1.2391,35.1,1,9,1.2343,8.2,2,0,1.1898,8.2,2,3,1.1470,6.3,2,1,1.1255,6.2,0,10,1.0990,9.0,0,12,1.0831,4.1,3,4,1.0781,8.2,2,6,1.0426,14.2,1,10,0.9976,12.999,0,0,0,0

MgO.jcpds (versions 1 & 4)One diffraction standard, with up to 20 lines each

VERSION: 4COMMENT: MgO (JCPDS 4-0829, EOS from Jackson)K0: 160.000K0P: 4.00000SYMMETRY: CUBICA: 4.21300ALPHAT: 0.0000316DIHKL: 2.4310 10. 1.00 1.00 1.00DIHKL: 2.1060 100. 2.00 0.00 0.00DIHKL: 1.4890 52. 2.00 2.00 0.00DIHKL: 1.2700 4. 3.00 1.00 1.00DIHKL: 1.2160 12. 2.00 2.00 2.00DIHKL: 1.0533 5. 4.00 0.00 0.00DIHKL: 0.9665 2. 3.00 3.00 1.00DIHKL: 0.9419 17. 4.00 2.00 0.00DIHKL: 0.8600 15. 4.00 2.00 2.00DIHKL: 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 1.0d (A) I/I0 h k l2.431 10 1 1 12.106 100 2 0 01.489 52 2 2 01.270 4 3 1 11.216 12 2 2 21.0533 5 4 0 00.9665 2 3 3 10.9419 17 4 2 00.8600 15 4 2 20.8109 3 5 1 1

• 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.

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

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 2• 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