The separation of overlapping peaks in X-ray powder patterns with the use of an experiment profile

A method for least-squares estimation of the intensities of overlapping diffraction peaks has been successfully applied in structure refinement with powder data. The diffraction peaks are taken to have arbitrary but similar shape, a single set of experimentally determined Fourier coefficients representing this `universal profile' is used, and the abscissa is transformed to take account of angular dependence of the actual profiles. The method has been implemented with a Fortran IV program which also separates α₁ and α₂ contributions and yields the correlation matrix for the parameters representing the overlapping peaks.