I have some diffraction data from single crystal samples on Engin-X. The data naturally consist of spots centred around certain wavelength values, and around certain 2-theta diffraction angles. I can easily fit the position and width of the spot by converting to d-spacing, summing, and using an ordinary gaussian fit with the fitting tool, just like I would do for powder data. However, as well as the change in d-spacing, I’m also interested in recovering the diffraction angle (and spread of angles for a wide peak) from each measured run, which I guess means having a function that varies both with d-spacing and with spectrum number within the run.

Is there a general method to do fitting of this kind of data? I see several references to this kind of problem in the Mantid documentation, but only for other techniques like inelastic neutron and muons. I suspect there is more than one way to tackle this problem, but what would be the ‘best’ official way? Should I be looking at how multiple-dimensional event workspaces work? Any advice gratefully received.

Thanks, Joe