XAS Sample Calculation Tool

Owned by Tom Schoonjans (Unlicensed)
Last updated: Oct 30, 2019 by Matt Taylor (Unlicensed)
1 min read




This tool produces plots of the transmittance and absorbance as well as an X-ray fluorescence spectrum for a given compound.

Information about the compound is provided in the Composition frame, through a Compound Formula and the Density and Thickness boxes, or alternatively an Area density.

The Compound Formula can be any chemical formula, including brackets. Alternatively, one can select a compound from xraylib's NIST compound database, which can be triggered by typing in the first characters of a compound name, resulting in a dropdown list where one can select from.

The next frame Dilute comes with a checkbutton that if enabled defines a matrix solvent (typically H2O), in which the Compound Formula is dissolved. The solvent is defined by its Matrix Formula, which must be a valid chemical formula, a Matrix Density, and a Concentration, which determines the concentration of the Chemical Formula in the Matrix (solvent), with a unit that can be set to either millimolar or ppm.