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Plot85

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)

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Plot85

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  1. 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)

  2. Basic Operating Parameters • Written in Fortran, compiled to run under Windows (any version including Vista) • Reads ASCII files in several formats: • Native MED format from NSLS or APS sources • MCA format defined at APS • 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.

  3. 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) • 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" ( ) • 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

  4. 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)

  5. Standard.hkl A list of up to 40 diffraction standards, with up to 20 lines each NaClname of standard, anytext up to 20 characterslong 5.6402,,,,,,1 unitcelldimensions, plus a sampleidentifier (sampleidentifier non-zeroforNaCl and MgOonly) 1,1,1,3.26,13.,2 h, k ,l, d, intensity, peakorientationidentifier, for 1st peak 2,0,0,2.821,100.,1h, k ,l, d, intensity, peakorientationidentifier, for2nd 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. 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

  6. .jcpds One diffraction standards, with up to 20 lines each VERSION: 1 COMMENT: Wadsleyite (JCPDS 34-556, EOS guess) K0: 172.000 K0P: 4.20000 SYMMETRY: ORTHORHOMIBC A: 5.6983 B: 11.438 C: 8.28566 ALPHA: 0.0000 BETA: 0.0000 GAMMA: 0.000 VOLUME: 540.0357 ALPHAT: 3.6E-5 DIHKL: 4.670 10. 1.00 0.00 1.00 DIHKL: 3.340 10. 2.00 2.00 0.00 DIHKL: 3.210 40. 2.00 1.00 1.00 DIHKL: 2.850 20. 0.00 4.00 0.00 DIHKL: 2.680 40. 3.00 1.00 0.00 DIHKL: 2.620 50. 1.00 1.00 2.00 DIHKL: 2.51 20. 2.00 3.00 1.00 DIHKL: 2.48 20. 3.00 0.00 1.00 DIHKL: 2.44 100. 1.00 4.00 1.00 DIHKL: 2.23 20. 3.00 3.00 0.00 DIHKL: 2.20 40. 1.00 5.00 0.00 DIHKL: 2.06 40. 4.00 0.00 0.00 DIHKL: 2.02 100. 0.00 4.00 2.00 VERSION: 4 COMMENT: Al2O3 corundum (JCPDS 46-1212, EOS) K0: 254.000 K0P: 4.30000 SYMMETRY: HEXAGONAL A: 4.75870 C: 12.9929 ALPHAT: 0.000023 DIHKL: 3.47975 45. 0.00 1.00 2.00 DIHKL: 2.55085 100. 1.00 0.00 4.00 DIHKL: 2.37947 21. 1.00 1.00 0.00 DIHKL: 2.08532 66. 1.00 1.00 3.00 DIHKL: 1.74007 34. 0.00 2.00 4.00 DIHKL: 1.60156 89. 1.00 1.00 6.00 DIHKL: 1.51101 14. 0.00 1.00 8.00 DIHKL: 1.40452 23. 2.00 1.00 4.00 DIHKL: 1.37372 27. 3.00 0.00 0.00 DIHKL: 1.23915 29. 1.00 0.00 10.00 DIHKL: 1.23434 12. 1.00 1.00 9.00 DIHKL: 1.1898 8. 2 2 0 DIHKL: 1.1470 6. 2 2 3 DIHKL: 1.09903 9. 0 2 10 DIHKL: 1.0426 14. 2 2 6 DIHKL: 0.9976 12. 2 1 10 DIHKL: 0.9076 14. 3 2 4

  7. Description of Plot • After the file is plotted, the following are displayed (next slide): • Two “Titles” – in our operations, Title 1 applies to the entire data set, and Title applies to the current file only • Filename and Path of displayed file • jj

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