I am looking forward how I can present combination of simulated PXRD file with as-made PXRD file in a single image using mercury or Diamond softwares?
Thank you for the comment. I don't know how I can export the diffraction data from the recommended softwares? Is there a general route or guideline?
To export diffraction data from Mercury 3.9:
1) Open your simulated PXRD file (e.g. .cif file)
2) Click calculate -> powder
3) Click customise
4) Enter the start and stop 2 theta values that correspond to your as made PXRD
5) Set FWHM to 0
6) Click apply -> OK
7) Click save
8) Name file and pick file format (if in doubt stick with xye, as this is ASCII so is readable in origin and excel)
9) Done
Dear Matthew
Perfect! It worked excellent!
I get the file through CIF. But still I don’t know how I can create the vertically stacked diagrams or combine simulated PXRD file with as-made one to make a single image using mercury. Do you introduce a route for this purpose in the mercury?
Sincerely. Aziz
Not in Mercury I'm afraid. I do "stacked lines by y offset" in Origin. I am aware you may not have a licence for this though.
I guess you could does this in excel (I would imagine you'd have to manually add the offset to the raw data), or libre office if you do not have a licence for excel.
I hope that helps.
Matthew
Again perfect! Thank you for helpful discussion. I learn a lot.
Following link will be helpful, its easy to plot in origin software
How to plot XRD graph in origin
https://www.youtube.com/watch?v=H_YDcD9eVnM
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