Indirect Inelastic Testing

Data reduction

Preparation

  • Instrument IRIS
  • You need access to the ISIS data archive

Time required 2-5 minutes


  1. Open Interfaces > Indirect > Data reduction
  2. Make sure Instrument is set to IRIS
  3. Go to the ISIS calibration
  4. Enter Run number 26173
  5. Click Run
  6. This should generate a workspace with _calib at the end, delete this workspace
  7. Change the Scale by factor value to 0.5
  8. Click Run
  9. This should generate a workspace with _calib at the end
  10. Check the Create RES box
  11. Click Run
  12. This should generate a workspace with _res at the end
  13. Click Plot result - should produce two plots
  14. Enter Run number 55878-55879 and check Sum Files
  15. Click Run, this should produce a _calib workspace
  16. Make sure that you keep the _calib workspace, it is needed for the next test
  17. Enter Run number 59057-59059 and check Sum Files
  18. Set Reflection to 004
  19. This should produce a new _calib workspace, with 004 in the name

Time required 5-10 minutes


  1. Open Interfaces > Indirect > Data reduction
  2. Make sure Instrument is set to IRIS
  3. Check the Sum Files box
  4. In the Run files box enter 26184-26185
  5. Click Run
  6. Check the Use Calib File box
  7. Change File to Workspace and choose the _calib workspace previously created (From the previous test)
  8. Click Run
  9. In the main GUI right-click on the iris26184_multi_graphite002_red workspace
  10. Choose Plot spectrum, note the number of spectra, should be 51
  11. Click Cancel
  12. In the Data reduction GUI, change the setting Mode to Groups
  13. Set Groups to 5
  14. Click Run
  15. In the main GUI right-click on the iris26184_multi_graphite002_red workspace
  16. Choose Plot spectrum, note the number of spectra, should be 6
  17. Choose Plot All, this should result in a plot of all 6 spectra
  18. Go to the S(Q, W) tab
  19. Change File to Workspace and load the _red workspace just created
  20. Set Q-Low - Q-width - Q-High to 0.2, 0.2, 1.8
  21. Click Run
  22. Should create a _sqw workspace
  23. Check Rebin in energy
  24. Set E-Low - E-width - E-High to -0.5, 0.01, 0.5
  25. Click Run
  26. With Plot Output set as Contour click Plot, this should result in a 2D contour plot
  27. Click Manage User Directories and set the default save location
  28. Click Save Result
  29. Check that the .nxs file was created in the correct location

Data analysis Elwin

Preparation

  • ISIS Sample data set, available here
  • Make sure that the data set is on your list of search directories

Time required 3 - 5 minutes


  1. Go to Interfaces > Indirect > Data Analysis
  2. Enter irs26176_graphite002_red.nxs in Input file
  3. Click Run - this should produce 3 new workspaces _elf, _eq and _eq2
  4. Now in Input file choose browse, navigate to the ISIS-Sample data and select the two files above simultaneously, by using shift key
  5. Change the integration range from -0.2 to 0.2
  6. Click Run
  7. This should result in three new workspaces again, this time with file ranges as their name
  8. In the main GUI right-click on irs26174-26176_graphite002_red_elwin_eq2 and choose Plot Spectrum, choose Plot All
  9. This should plot two lines of

    System Message: WARNING/2 (A^2)

    latex exited with error [stdout] This is pdfTeX, Version 3.14159265-2.6-1.40.16 (TeX Live 2015/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./math.tex LaTeX2e <2016/02/01> Babel <3.9q> and hyphenation patterns for 7 language(s) loaded. (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2014/09/29 v1.4h Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size12.clo)) (/usr/share/texlive/texmf-dist/tex/latex/base/inputenc.sty ! LaTeX Error: File `utf8x.def' not found. Type X to quit or <RETURN> to proceed, or enter new name. (Default extension: def) Enter file name: ! Emergency stop. <read *> l.173 \endinput ^^M No pages of output. Transcript written on math.log.
    vs

    System Message: WARNING/2 (Q)

    latex exited with error [stdout] This is pdfTeX, Version 3.14159265-2.6-1.40.16 (TeX Live 2015/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./math.tex LaTeX2e <2016/02/01> Babel <3.9q> and hyphenation patterns for 7 language(s) loaded. (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2014/09/29 v1.4h Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size12.clo)) (/usr/share/texlive/texmf-dist/tex/latex/base/inputenc.sty ! LaTeX Error: File `utf8x.def' not found. Type X to quit or <RETURN> to proceed, or enter new name. (Default extension: def) Enter file name: ! Emergency stop. <read *> l.173 \endinput ^^M No pages of output. Transcript written on math.log.
  10. Right-click on the irs26176_graphite002_elwin_eq workspace and Save Nexus; save to a location of your choice; you will use this file in the next test

Data analysis MSD

Preparation

  • The _eq.nxs file from the previous test

Time required 3 - 5 minutes


  1. Go to Interfaces > Indirect > Data Analysis
  2. Go to the MSD fit tab
  3. Load the file that you saved in the previous test
  4. Set Fit type to Gaussian
  5. Click Run
  6. This should produce a plot of the fitted function in the interface
  7. Change End X to 1.0
  8. Click Run
  9. Repeat the previous steps with Peters and Yi functions
  10. Try run fits using the different Minimizer options (except FABADA), each time change the End X value either + or - 0.1

Data analysis Conv Fit

Preparation

Time required 3 - 5 minutes


  1. Go to Interfaces > Indirect > Data Analysis
  2. Go to the Conv Fit tab
  3. Load the irs26176_graphite002_red.nxs file from the sample data
  4. Load the resolution file irs26173_graphite002_res.nxs from the sample data
  5. Set Fit spectra to 0 - 5
  6. Set Fit type to Two Lorentzians
  7. Set Max iterations to 400
  8. Click Run
  9. Three new workspaces should be created in the main GUI - Parameters, Result and Workspaces
  10. In the Fit tab, change Fit spectra to String and enter 3
  11. Click Run the plot should update and new workspaces are created in the main Mantid GUI
  12. Set Fit spectra to String 3
  13. Click Run; the plot should update and new workspaces are created in the main Mantid GUI
  14. Try the various Plot options in the interface
    1. Plot Output set to All and click plot - should give 4 separate plots
    2. Plot Current Preview - should result in a plot with three datasets
    3. Enable the Plot Guess checkbox - should not change anything, but should not break anything either!
  15. Change the Fit type to different functions and run fits

Data analysis I(Q, T)

Preparation

  • Access to ISIS sample data

Time required 3 - 5 minutes


  1. Go to Interfaces > Indirect > Data Analysis
  2. Go to the I(Q, T) tab
  3. Load the irs26176_graphite002_red.nxs file from the sample data
  4. Load the resolution file irs26173_graphite002_res.nxs from the sample data
  5. Click Run
  6. A new workspace with the suffix _iqt should appear in the main GUI, it should be a 87 x 6 table. NB keep this workspace for the next test
  7. Click Plot Current View this should plot the same data as the preview window
  8. Click Plot Spectrum this should give a plot with the title irs26176_graphite002_iqt
  9. Click Plot Tiled this should give a tiled plot of spectra between the range specified.

Data analysis I(Q, T) Fit

Preparation

  • The _iqt workspace from the previous test

Time required 3 - 5 minutes


  1. Go to Interfaces > Indirect > Data Analysis
  2. Go to the I(Q, T) Fit tab
  3. Load the _iqt workspace from the previous test
  4. Set Exponential to 1
  5. Set EndX to 0.14
  6. Click Run
  7. This should produce a fit and a difference plot in the window
  8. Click Plot current preview this should open a plot with three datasets plotted
  9. Change Range to 0 - 5
  10. Click Run
  11. Select Lifetime from the Plot Output drop-down
  12. Click Plot this should open a new plot with the lifetimes plotted