Jason Shearer: Structural Determination of Small Molecular Systems Using a Wavelet Analysis

Presented will be a discussion of efforts to employ a wavelet transform (WT) analysis towards the quantitative structural determination of discrete molecular systems using an EXAFS analysis. Unlike a transition Fourier transform (FT) analysis, a WT analysis yields a 2D plot in both k- and R-space. Thus, information contained in k-space that can be lost in a FT analysis is retained. In theory, this can allow for the unambiguous assignment of different scattering pathways at similar distances, distinguishing multiple scatterer pathways from single scattering pathways and noise, and an increase in the resolution between shells. A WT EXAFS analysis has shown utility in the analysis of solid-state periodic samples, but there has been a paucity of examples of a WT analysis applied to small molecular species in solution. In this talk I will present our initial efforts towards determining the utility of a WT analysis applied towards such systems. Different data analysis strategies will be presented with examples of where we have found both success and “failure” in obtaining structural information using a WT analysis.

References:

1. Penfold et. al. J. Chem. Phys. 138, 014104 (2013); https://doi.org/10.1063/1.4772766