Calculate residuals DAMMIN/Crysol

[dorivajk]

Hi,

A reviewer asked us to add residuals to our publication, for all DAMMIN and Crysol fits. How could I calculate them using the output of both programs?

Thank you

Jonathan

[AL]

You can open the .fit file from CRYSOL (or the .fir file from DAMMIN) in PRIMUS, then go to the 'Processing' tab and click 'Data Comparison'. You will see the fit and the error-weighted residual difference plot below. You can right-click on any of the plots and choose 'Export'. You may want to play with 'Configure' and the image size to make it look according to the journal requirements.

To calculate the actual residuals and plot them e.g. in gnuplot do something like:

Code: Select all

plot inputfile using 1:(($2 - $4) / $3) with points

Here the first column $1 is q;
$2 is I_experiemntal(q);
$3 is the experimental error σ(q) (standard deviation);
$4 is I_fit(q),
see Trewhella et al. (2017) Publication guidelines for solution SAS data. Acta Cryst. D73, page 718.