XAFSmass: a program for calculating the optimal mass of XAFS samples

16th International Conference on X-ray Absorption Fine Structure

Klementiev, K.^1 ; Chernikov, R.^2

MAX IV Laboratory, Lund

22363, Sweden^1

DESY Photon Science, Hamburg

22607, Germany^2

关键词: Absorption edges;    Aggregate state;    Chemical formulae;    Elemental compositions;    Optical thickness;    Platform independent;    PYTHON language;    Windows based programs;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/712/1/012008/pdf
DOI  :  10.1088/1742-6596/712/1/012008

来源: IOP

【 摘 要 】

We present a new implementation of the XAFSmass program that calculates the optimal mass of XAFS samples. It has several improvements as compared to the old Windows based program XAFSmass: 1) it is truly platform independent, as provided by Python language, 2) it has an improved parser of chemical formulas that enables parentheses and nested inclusion-to-matrix weight percentages. The program calculates the absorption edge height given the total optical thickness, operates with differently determined sample amounts (mass, pressure, density or sample area) depending on the aggregate state of the sample and solves the inverse problem of finding the elemental composition given the experimental absorption edge jump and the chemical formula.