creating a new instrument model

matsmcfly1

we have an instrument that has recently been installed and I would like to create a new instrument model. I have collected capillary data on a NIST std (silicon) and will use this to refine the instrument parameters.

I have been asked about the procedure to follow when doing this, and it struck me that I have never been instructed or read a 'standard' (if there is such a thing) procedure to follow when doing this. For example, is there a 'correct' order to refine and fix parameters etc.

If anyone here is aware of a set procedure for the generation of an instrument model, or that would be happy to share the procedures that you use yourself, it would be geat to find out

rowlesmr

You can take inspiration in refinement order from https://doi.org/10.1107/S160057672100371X (do the ones that make the biggest difference first)

matsmcfly1

I have another question for this thread - when creating the instrument model would it be advised to perform a Rietveld refinement of the standard (e.g., NIST640f), or is a Pawley good enough if you want to look at the divergence and extract peak positions etc.?