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Aqueous metal complexes are important chemical species in the geosphere, since they often determine the mobility of metals in the environment. While EXAFS spectroscopy is the method of choice to determine the structure of such species in environmental matrices, it often fails when several complexes coexist. In this case, all present complexes contribute to the EXAFS signal, and the deconvolution into single contributions is difficult. We have developed a new algorithm to determine the spectral contributions of the single in mixtures of species, based on a combination of Monte-Carlo Simulation and Target Transformation Factor Analysis (MCTFA). This novel approach requires solely the structure of the interacting ligand as input data, enabling the determination of complexes even in "messy" environmental samples.

Linking MonteCarlo Simulation and Target Transformation Factor Analysis A Novel Tool for the EXAFS Analysis of Mixtures