STRUCTURE PARAMETER ANALYSIS DEVICE AND ANALYSIS METHOD

摘要

PROBLEM TO BE SOLVED: To correctly evaluate the information of a low intensity peak containing plenty of information on light elements and trace components without emphasizing the error of a high intensity peak in crystal structure analysis using an X-ray diffraction method or the like, and measure device function information to obtain a substantial high resolution spectrum for analysis. SOLUTION: The measured value y0 i of a sample and an estimated crystal structure parameter are used to obtain a vector F with the logarithmic conversion value of the measured value as a matrix element by fi =k.log(yi +-bi ) from the value yi obtained by applying counting loss correction to the measured value y0 i , background intensity b and a positive number of 1 or less, to obtain a vector F, with the logarithmic conversion value of the computed value by fci =k.log(yci ) from the value vector yci obtained by computing from the crystal structure parameter, and to obtain a weight matrix W from a device function matrix, a systematic error and an accidental error. The calculated value vector Fc is then determined so that the residual square sum s (=(F-Fc )t W(F-Fc )) obtained by multiplying the difference between F and Fc by the weight matrix is minimized and converged, thus obtaining a crystal structure parameter.