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Time-resolved X-ray absorption spectroscopy (TR-XAS), based onlaser-pump/X-ray probe method, is powerful in capturing the change ofgeometrical and electronic structure of the absorbing atom upon excitation.TR-XAS data analysis is generally performed on the laser-on minus laser-offdifference spectrum. Here we present a new analysis scheme for the TR-XASdifference fitting in both the Extended X-Ray Absorption Fine Structure (EXAFS)and the X-ray Absorption Near Edge Structure (XANES) region. R-space EXAFSdifference fitting could quickly give main quantitative structure change of thefirst shell and provide reliable constraint on the range of the variables inXANES fit. XANES fitting part introduces global non-derivative optimizationalgorithm and optimizes the local structure change in a flexible way where boththe core XAS calculation package and the search method in the fitting shell arechangeable. The scheme was applied to the TR-XAS difference analysis ofFe(phen)3 spin crossover complex and yielded the reliable distance change andthe excitation population.

Alternative difference analysis scheme combining R-space EXAFS fit with global optimization XANES fit for X-ray transient absorption spectroscopy