A variable selection procedure for X-ray diffraction phase analysis

The X-ray diffraction method has been widely used for qualitative and quantitative phase abundance analysis of crystalline materials. We propose the use of partial least squares when building the calibration model for a quantitative phase analysis based on X-ray diffraction spectra. We also propose a variable selection procedure to reduce the measurement points in terms of angles as an alternative to using the whole pattern. The proposed method is based on the variable importance in projection derived from the partial least squares and it considers some practical issues regarding the angle measurement. The method was particularly applied to the simultaneous determination of weight fractions of some iron oxides. It was found that the number of measurement points can be reduced to 30 percent of the total number of points with a small sacrifice in prediction error.