An Evaluation of Maximum Determination Methods for Center Line Slope Analysis

Valentine, Mason L.; Wiesehan, Garret D.; Xiong, Wei

doi:10.1021/acs.jpcb.2c07565

Title: An Evaluation of Maximum Determination Methods for Center Line Slope Analysis

Journal Article · 09 May 2023 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI: https://doi.org/10.1021/acs.jpcb.2c07565 · OSTI ID:1973163

^[1]; Wiesehan, Garret D. ^[1];

^[1]

Univ. of California, San Diego, CA (United States)

Ultrafast molecular dynamics are frequently extracted from two-dimensional (2D) spectra via the center line slope (CLS) method. The CLS method depends on the accurate determination of frequencies where the 2D signal is at a maximum, and multiple approaches exist for the determination of that maximum. Various versions of peak fitting for CLS analyses have been utilized; however, the impact of peak fitting on the accuracy and precision of the CLS method has not been reported in detail. Here, we evaluate several versions of CLS analyses using both simulated and experimental 2D spectra. The CLS method was found to be significantly more robust when fits were used to extract the maxima, particularly fitting methods that utilize pairs of opposite-sign peaks. However, we also observed that pairs of opposite-signed peaks required more assumptions than single peaks, which are important to check when interpreting experimental spectra using peak pairs.

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Research Organization:: Univ. of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019333

OSTI ID:: 1973163

Alternate ID(s):: OSTI ID: 1974149

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 127, Issue 19; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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