Assessing the Molecular Specificity and Orientation Sensitivity of Infrared, Raman, and Vibrational Sum-Frequency Spectra

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dc.contributor.authorChen, Fei
dc.contributor.authorGozdzialski, Lea
dc.contributor.authorHung, Kuo-Kai
dc.contributor.authorStege, Ulrike
dc.contributor.authorHore, Dennis K.
dc.date.accessioned2021-02-01T19:45:19Z
dc.date.available2021-02-01T19:45:19Z
dc.date.copyright2021en_US
dc.date.issued2021
dc.description.abstractLinear programming was used to assess the ability of polarized infrared absorption, Raman scattering, and visible–infrared sum-frequency generation to correctly identify the composition of a mixture of molecules adsorbed onto a surface in four scenarios. The first two scenarios consisted of a distribution of species where the polarity of the orientation distribution is known, both with and without consideration of an arbitrary scaling factor between candidate spectra and the observed spectra of the mixture. The final two scenarios have repeated the tests, but assuming that the polarity of the orientation is unknown, so the symmetry-breaking attributes of the second-order nonlinear technique are required. The results indicate that polarized Raman spectra are more sensitive to orientation and molecular identity than the other techniques. However, further analysis reveals that this sensitivity is not due to the high-order angle dependence of Raman, but is instead attributed to the number of unique projections that can be measured in a polarized Raman experiment.en_US
dc.description.reviewstatusRevieweden_US
dc.description.scholarlevelFacultyen_US
dc.description.sponsorshipWe thank the Natural Sciences and Engineering Research Council of Canada (NSERC) for support of this science with Discovery Grants to D.K.H. and U.S. F.C. is grateful to the University of Victoria for a graduate fellowship. LG is partially supported by an NSERC Canada Graduate Scholarship, and a Chemistry Graduate Award for Research Excellence.en_US
dc.identifier.citationChen, F., Gozdzialski, L., Hung, K., Stege, U., & Hore, D. K. (2021). Assessing the Molecular Specificity and Orientation Sensitivity of Infrared, Raman, and Vibrational Sum-Frequency Spectra. Symmetry, 13(1), 1-16. https://doi.org/10.3390/sym13010042.en_US
dc.identifier.urihttps://doi.org/10.3390/sym13010042
dc.identifier.urihttp://hdl.handle.net/1828/12641
dc.language.isoenen_US
dc.publisherSymmetryen_US
dc.subjectmolecular orientation
dc.subjectspectral unmixing
dc.subjectinfrared absorption
dc.subjectvisible-infrared sum-frequency generation
dc.subjectRaman scattering
dc.subjectlinear programming
dc.subject.departmentDepartment of Computer Science
dc.subject.departmentDepartment of Chemistry
dc.titleAssessing the Molecular Specificity and Orientation Sensitivity of Infrared, Raman, and Vibrational Sum-Frequency Spectraen_US
dc.typeArticleen_US

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