FitIt
Encyclopedia
FitIt is user-friendly graphical software to fit X-ray absorption near edge structure (XANES
). It can be used to determine the values of local atomic structure parameters on the basis of minimization between theoretical and experimental spectra. It is the program for the fitting and therefore it always uses external programs, for example FEFF8
or FDMNES
, for fixed geometry calculations of XANES. In order to minimize the number of such calculations, which can be very time-consuming, multidimensional interpolation algorithm is implemented into the FitIt. Such approach has allowed also to develop visual control of the fitting procedure and it is possible to vary structural parameters by sliders and immediately see the theoretical spectrum corresponding to these structural parameters.
The program is free of charge for non-commercial research and educational purposes.
XANES
X-ray Absorption Near Edge Structure , also known as Near edge X-ray absorption fine structure is a type of absorption spectroscopy. NEXAFS also at times used the abbreviation EXAFS....
). It can be used to determine the values of local atomic structure parameters on the basis of minimization between theoretical and experimental spectra. It is the program for the fitting and therefore it always uses external programs, for example FEFF8
FEFF8
FEFF8 is self-consistent real space multiple-scattering code for simultaneous calculations ofx-ray-absorption spectra and electronic structure. Output includes extended x-ray-absorption...
or FDMNES
FDMNES
The FDMNES program calculates the spectra of different spectroscopies related to the real or virtual absorption of x-ray in material. It gives the absorption cross sections of photons around the ionization edge, that is in the energy range of XANES. The calculation is performed with all conditions...
, for fixed geometry calculations of XANES. In order to minimize the number of such calculations, which can be very time-consuming, multidimensional interpolation algorithm is implemented into the FitIt. Such approach has allowed also to develop visual control of the fitting procedure and it is possible to vary structural parameters by sliders and immediately see the theoretical spectrum corresponding to these structural parameters.
The program is free of charge for non-commercial research and educational purposes.