Open AccessA computer program for analysing complex bulk XAFS spectra and for performing significance tests
Author(s) -
Paktunc Dogan
Publication year - 2004
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049504003681
Subject(s) - x ray absorption fine structure , gaussian , spectral line , fourier transform , computer program , goodness of fit , computer science , reduction (mathematics) , algorithm , analytical chemistry (journal) , biological system , chemistry , mathematics , physics , mathematical analysis , computational chemistry , machine learning , spectroscopy , geometry , chromatography , quantum mechanics , astronomy , operating system , biology
LSFitXAFS is a computer program designed to calculate fractions of individual components ( i.e. individual species, minerals, compounds or chemical environments) making up bulk XAFS spectra. The program performs Gaussian elimination and multiple linear regression techniques to simultaneously solve mass balance equations. In addition, the program contains a number of data reduction and analysis routines including the determination of random and systematic noise in Fourier‐transformed spectra and calculation of the goodness‐of‐fit parameters for different combinations of shells.