Mantid QENS User Guide : Data Analysis - Calculate I(Q,t)
30 Jul 2018
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In this page we explain how to calculate I(Q,t), intermediate scattering function, from S(Q,w)

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​Intermediate scattering function I(Q,t) is calculated by Fourier transforming the scattering function S(Q,w) after convoluting with the resolution of the instrument.

Following steps to be done to calculate I(Q,t):

To calculate I(Q,t) :


  • Click on the Interface menu at the top of the Mantid application. Click on Indirect and then click on Data Analysis. Click on the tab ​I(Q,t)
  • Load the data as Sample  as  a File by browsing from the disk, or from the working Workspace. ​ Those files either reduced data having extension _red or S(q,w) data with extension _sqw
  • Load the resolution data as Resolution as  a File by browsing from the disk, or from the working WorkspaceThose files are having extension _res, or _red. 
  • Click on Plot Current Preview to plot the input in a separate plotting window, otherwise the plot will be in the mini plot area of the dialog. 
  • Select the range in energy over which Fourier transform to be performed. This can be changed manually via the Property table fields, or selected on the plot window by moving the blue sliders. 
  • The bin width is determined by the binning range and the sample binning factor. The number of bins is automatically calculated based on the SampleBinning specified. The width is the determined by the width of the range divided by the number of bins. The calculated binning parameters are displayed alongside the binning options:​
  • In the section of Monte Carlo Error Calculations, give the number iterations to be performed in the Monte Carlo routine for error calculation in I(Q,t)​. The default is 50. 
  • Click on Run to run calculations.
  • Click on Save Result to save results as Nexus files in the Default Save Directory.
  • Click on Plot Result to get immediate plots.

    ​The workspace with extension _iqt will be generated.

   More on calculations of I(q,t) will be found here



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Contact: Mukhopadhyay, Sanghamitra (STFC,RAL,ISIS)