RMSD from esfit

[JulianRees]

Hi,
I'd like to be able to save the rmsd that is printed to the command window at the completion of esfit as a variable. Is there a way to do this similar to how one saves the best fit simulation parameters and best spectrum?
Thanks!

[Stefan Stoll]

In 4.5.5, the simplest way of getting the rmsd after running esfit is

Code: Select all

[bestSys,bestSpec] = esfit('pepper',expSpec,...)
residuals = expSpec - bestSpec;
rmsd = sqrt(mean(residuals.^2))

This rmsd is directly based on your experimental data and the best fit, whereas the rmsd displayed by the esfit UI and printed in the command window by esfit depends on your fitting target (spectrum itself, its integral, double integral, etc) and on an internal scaling factor.