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Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs

Elucidating the structural dynamics of small molecules and proteins in the liquid solution phase is essential to ensure a fundamental understanding of their reaction mechanisms. In this regard, time-resolved X-ray solution scattering (TRXSS), also known as time-resolved X-ray liquidography (TRXL), h...

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Autores principales: Kim, Jungmin, Kim, Jong Goo, Ki, Hosung, Ahn, Chi Woo, Ihee, Hyotcherl
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7206544/
https://www.ncbi.nlm.nih.gov/pubmed/32381763
http://dx.doi.org/10.1107/S1600577520002738
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author Kim, Jungmin
Kim, Jong Goo
Ki, Hosung
Ahn, Chi Woo
Ihee, Hyotcherl
author_facet Kim, Jungmin
Kim, Jong Goo
Ki, Hosung
Ahn, Chi Woo
Ihee, Hyotcherl
author_sort Kim, Jungmin
collection PubMed
description Elucidating the structural dynamics of small molecules and proteins in the liquid solution phase is essential to ensure a fundamental understanding of their reaction mechanisms. In this regard, time-resolved X-ray solution scattering (TRXSS), also known as time-resolved X-ray liquidography (TRXL), has been established as a powerful technique for obtaining the structural information of reaction intermediates and products in the liquid solution phase and is expected to be applied to a wider range of molecules in the future. A TRXL experiment is generally performed at the beamline of a synchrotron or an X-ray free-electron laser (XFEL) to provide intense and short X-ray pulses. Considering the limited opportunities to use these facilities, it is necessary to verify the plausibility of a target experiment prior to the actual experiment. For this purpose, a program has been developed, referred to as S-cube, which is short for a Solution Scattering Simulator. This code allows the routine estimation of the shape and signal-to-noise ratio (SNR) of TRXL data from known experimental parameters. Specifically, S-cube calculates the difference scattering curve and the associated quantum noise on the basis of the molecular structure of the target reactant and product, the target solvent, the energy of the pump laser pulse and the specifications of the beamline to be used. Employing a simplified form for the pair-distribution function required to calculate the solute–solvent cross term greatly increases the calculation speed as compared with a typical TRXL data analysis. Demonstrative applications of S-cube are presented, including the estimation of the expected TRXL data and SNR level for the future LCLS-II HE beamlines.
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spelling pubmed-72065442020-05-19 Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs Kim, Jungmin Kim, Jong Goo Ki, Hosung Ahn, Chi Woo Ihee, Hyotcherl J Synchrotron Radiat Research Papers Elucidating the structural dynamics of small molecules and proteins in the liquid solution phase is essential to ensure a fundamental understanding of their reaction mechanisms. In this regard, time-resolved X-ray solution scattering (TRXSS), also known as time-resolved X-ray liquidography (TRXL), has been established as a powerful technique for obtaining the structural information of reaction intermediates and products in the liquid solution phase and is expected to be applied to a wider range of molecules in the future. A TRXL experiment is generally performed at the beamline of a synchrotron or an X-ray free-electron laser (XFEL) to provide intense and short X-ray pulses. Considering the limited opportunities to use these facilities, it is necessary to verify the plausibility of a target experiment prior to the actual experiment. For this purpose, a program has been developed, referred to as S-cube, which is short for a Solution Scattering Simulator. This code allows the routine estimation of the shape and signal-to-noise ratio (SNR) of TRXL data from known experimental parameters. Specifically, S-cube calculates the difference scattering curve and the associated quantum noise on the basis of the molecular structure of the target reactant and product, the target solvent, the energy of the pump laser pulse and the specifications of the beamline to be used. Employing a simplified form for the pair-distribution function required to calculate the solute–solvent cross term greatly increases the calculation speed as compared with a typical TRXL data analysis. Demonstrative applications of S-cube are presented, including the estimation of the expected TRXL data and SNR level for the future LCLS-II HE beamlines. International Union of Crystallography 2020-03-31 /pmc/articles/PMC7206544/ /pubmed/32381763 http://dx.doi.org/10.1107/S1600577520002738 Text en © Jungmin Kim et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Papers
Kim, Jungmin
Kim, Jong Goo
Ki, Hosung
Ahn, Chi Woo
Ihee, Hyotcherl
Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs
title Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs
title_full Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs
title_fullStr Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs
title_full_unstemmed Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs
title_short Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs
title_sort estimating signal and noise of time-resolved x-ray solution scattering data at synchrotrons and xfels
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7206544/
https://www.ncbi.nlm.nih.gov/pubmed/32381763
http://dx.doi.org/10.1107/S1600577520002738
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