Multiscale wavelet decomposition of time-resolved X-ray diffraction signals in cyclohexadiene.

Osipov, Vladimir Al; Kowalewski, Markus; Mukamel, Shaul · Proc Natl Acad Sci U S A · 2018

basic_science · Level V

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Abstract

We demonstrate how the wavelet transform, which is a powerful tool for compression, filtering, and scaling analysis of signals, may be used to separate large- and short-scale electron density features in X-ray diffraction patterns. Wavelets can isolate the electron density associated with delocalized bonds from the much stronger background of highly localized core electrons. The wavelet-processed signals clearly reveal the bond formation and breaking in the early steps of the photoinduced pericyclic ring opening reaction of 1,3-cyclohexadiene, which are not resolved in the bare signal.