Three approaches to total quantitative phase analysis of organic mixtures using an external standard

Abstract

Three different approaches for a total quantitative phase analysis of organic mixture data were presented and subsequently tested on a set of ten ternary powder mixtures consisting of α-glycine, α-lactose monohydrate and paracetamol form I. In each of these methods, an external standard was used (in the present study, diamond) to determine the diffractometer constant, which was employed to place the crystalline intensities of all other samples on an absolute scale. In Method A, pure component diffractograms were also measured. In Methods B and C, no pure component diffractograms were used. Using Methods A–C, both the absolute crystalline compositions and all the amorphous compositions of the samples were determined. These methods outperform the quantitative phase analysis provided by conventional Rietveld analysis. An average error of less than 0.5 wt% was achieved with the present approaches, whereas the average error from conventional Rietveld analysis wasca1.3 wt%.