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

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.

Authors:
; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Univ. of California, Irvine, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1473735
Alternate Identifier(s):
OSTI ID: 1609510
Grant/Contract Number:  
FG02-04ER15571; CHE-1663822
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 115 Journal Issue: 41; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; chemical reaction movies; conical intersections; multiscale charge denisty; analysis; ultrafast X-ray diffraction; wavelet transform

Citation Formats

Osipov, Vladimir Al., Kowalewski, Markus, and Mukamel, Shaul. Multiscale wavelet decomposition of time-resolved X-ray diffraction signals in cyclohexadiene. United States: N. p., 2018. Web. doi:10.1073/pnas.1811983115.
Osipov, Vladimir Al., Kowalewski, Markus, & Mukamel, Shaul. Multiscale wavelet decomposition of time-resolved X-ray diffraction signals in cyclohexadiene. United States. doi:10.1073/pnas.1811983115.
Osipov, Vladimir Al., Kowalewski, Markus, and Mukamel, Shaul. Tue . "Multiscale wavelet decomposition of time-resolved X-ray diffraction signals in cyclohexadiene". United States. doi:10.1073/pnas.1811983115.
@article{osti_1473735,
title = {Multiscale wavelet decomposition of time-resolved X-ray diffraction signals in cyclohexadiene},
author = {Osipov, Vladimir Al. and Kowalewski, Markus and Mukamel, Shaul},
abstractNote = {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.},
doi = {10.1073/pnas.1811983115},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 41,
volume = 115,
place = {United States},
year = {2018},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1073/pnas.1811983115

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