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

Journal Article · 25 September 2018 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.1811983115 · OSTI ID:1473735

Osipov, Vladimir Al. ^[1]; Kowalewski, Markus  ^[2]; Mukamel, Shaul  ^[1]

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1. Univ. of California, Irvine, CA (United States)
2. Stockholm Univ. (Sweden)

Here, 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.

• Research Organization: Univ. of California, Irvine, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); USDOE
• Grant/Contract Number: FG02-04ER15571; CHE-1663822
• OSTI ID: 1473735
• Alternate ID(s): OSTI ID: 1609510
• Journal Information: Proceedings of the National Academy of Sciences of the United States of America, Vol. 115, Issue 41; ISSN 0027-8424
• Publisher: National Academy of SciencesCopyright Statement
• Country of Publication: United States
• Language: English