SpectrRelax: An Application for Mossbauer Spectra Modeling and Fitting

The SpectrRelax application was created for analysis and fitting of absorption and emission Mossbauer spectra of isotopes with 1/2 <-> 3/2 transitions. Available models include a single Pseudo-Voigt line, doublet, and a sextet, a number of relaxation models, and a distribution of hyperfine/relaxation parameters of any model. SpectRelax can evaluate user supplied analytical expressions of model parameters and their error estimates. Complex parameter constraints or even new models can be implemented by setting parameter values to analytical expressions. Optimal model parameters search is performed using a maximum likelihood criterion in a Levenberg-Marquardt (L-M) algorithm. In the search process, a matrix of linear correlation coefficients between model parameters is calculated along with the error estimates, which allows better understanding of the optimized results. Partial derivatives of the model functions are evaluated using a "dual numbers" algorithm, which provides exact derivatives values at any point and improves the L-M method convergence. SpectrRelax runs under Windows operating systems by Microsoft. The application has a modern graphical user interface with extensive model editing and preview capabilities.