FiguresOfMerit

Definitions of DASH Figures of Merit

Figures of merit in DASH

Figures of merit for the Pawley fit to the profile:

Weighted profile R-factor

Expected profile R-factor

Where (N -P +C) = (number of observations) - (number of parameters) + (number of constraints).

Profile χ²

Figures of merit for the Simulated Annealing Run

χ² for the integrated intensities

where I_h,k is the extracted intensity from a Pawley refinement of the diffraction pattern, V_hk is the covariance matrix from the Pawley refinement, c is the scale factor and F_h,k is the calculated structure factor from the current trial structure.

Profile χ²