[R] Goodness of fit for a Rietveld Refinement

rflood13 rflood02 at qub.ac.uk
Thu Oct 17 19:02:48 CEST 2013

Hi folks,

Wondering if anyone might be able to help me on this one. I have just done
some geochemistry with X-ray Diffraction and Rietveld Refinement in order to
quantify the data. I have a observed spectra from my sample and a calculated
spectra from the Rietveld Refinement (in the attached image, along with the
background). I was wondering is there a package in R that I might be able to
use that would essentially show me how well (or how poorly) fitted the
Rietveld calculated spectra was with regard to my observed spectra? It's
essentially a goodness of fit or R-squared value but I've been having some
difficulty finding the right way to assess the model fit. I'd appreciate any
information or tips anyone might have.

Kind regards,

Rory Flood.

Rory Flood
Postgraduate Research Student
Room 02 044, Elmwood Building
School of Geography, Archaeology and Palaeoecology
Queen's University Belfast
Belfast BT7 1NN
Co. Antrim
Northern Ireland

Tel: +44 (0) 28 9097 3929
Email: rflood02 at qub.ac.uk


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