Cargando…
An Evaluation of Maximum Determination Methods for Center Line Slope Analysis
[Image: see text] 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 determinati...
Autores principales: | , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10201534/ https://www.ncbi.nlm.nih.gov/pubmed/37159840 http://dx.doi.org/10.1021/acs.jpcb.2c07565 |
_version_ | 1785045284336697344 |
---|---|
author | Valentine, Mason L. Wiesehan, Garret D. Xiong, Wei |
author_facet | Valentine, Mason L. Wiesehan, Garret D. Xiong, Wei |
author_sort | Valentine, Mason L. |
collection | PubMed |
description | [Image: see text] 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. |
format | Online Article Text |
id | pubmed-10201534 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-102015342023-05-23 An Evaluation of Maximum Determination Methods for Center Line Slope Analysis Valentine, Mason L. Wiesehan, Garret D. Xiong, Wei J Phys Chem B [Image: see text] 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. American Chemical Society 2023-05-09 /pmc/articles/PMC10201534/ /pubmed/37159840 http://dx.doi.org/10.1021/acs.jpcb.2c07565 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Valentine, Mason L. Wiesehan, Garret D. Xiong, Wei An Evaluation of Maximum Determination Methods for Center Line Slope Analysis |
title | An Evaluation of
Maximum Determination Methods for
Center Line Slope Analysis |
title_full | An Evaluation of
Maximum Determination Methods for
Center Line Slope Analysis |
title_fullStr | An Evaluation of
Maximum Determination Methods for
Center Line Slope Analysis |
title_full_unstemmed | An Evaluation of
Maximum Determination Methods for
Center Line Slope Analysis |
title_short | An Evaluation of
Maximum Determination Methods for
Center Line Slope Analysis |
title_sort | evaluation of
maximum determination methods for
center line slope analysis |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10201534/ https://www.ncbi.nlm.nih.gov/pubmed/37159840 http://dx.doi.org/10.1021/acs.jpcb.2c07565 |
work_keys_str_mv | AT valentinemasonl anevaluationofmaximumdeterminationmethodsforcenterlineslopeanalysis AT wiesehangarretd anevaluationofmaximumdeterminationmethodsforcenterlineslopeanalysis AT xiongwei anevaluationofmaximumdeterminationmethodsforcenterlineslopeanalysis AT valentinemasonl evaluationofmaximumdeterminationmethodsforcenterlineslopeanalysis AT wiesehangarretd evaluationofmaximumdeterminationmethodsforcenterlineslopeanalysis AT xiongwei evaluationofmaximumdeterminationmethodsforcenterlineslopeanalysis |