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A new reference for changes in X-ray scattering from water due to temperature changes at ambient conditions

Hanson, Lise G. ; Veile, Thomas ; Schouenborg, Jonathan F. ; Nielsen, Victor M. ; Jørgensen, Mads R.V. LU orcid ; Gjørup, Frederik H. ; Frandsen, Cathrine and Haldrup, Kristoffer (2026) In Journal of Synchrotron Radiation 33. p.649-657
Abstract

The X-ray solution scattering from water S(Q)H2O depends on temperature and density, a phenomenon that is utilized in, for example, temperature-resolved and ultrafast time-resolved X-ray solution scattering experiments. Whether this contribution to the acquired data arising from changes in scattering from water is merely a background signal to be subtracted or the primary subject of investigation, reference measurements of the differential changes ∂S(Q)/∂T|ρ are essential. This work presents a newly measured reference dataset for the temperature differential scattering signal of water, acquired at the DanMAX beamline of the MAX IV synchrotron. We compare the new data set to previously archived reference signals and... (More)

The X-ray solution scattering from water S(Q)H2O depends on temperature and density, a phenomenon that is utilized in, for example, temperature-resolved and ultrafast time-resolved X-ray solution scattering experiments. Whether this contribution to the acquired data arising from changes in scattering from water is merely a background signal to be subtracted or the primary subject of investigation, reference measurements of the differential changes ∂S(Q)/∂T|ρ are essential. This work presents a newly measured reference dataset for the temperature differential scattering signal of water, acquired at the DanMAX beamline of the MAX IV synchrotron. We compare the new data set to previously archived reference signals and find that analysis based on the older reference may overestimate temperature changes in water by 30–40%. We further demonstrate how the difference scattering signal can be considered linear with temperature up to about a 10 K temperature increase. For larger temperature changes, a second-order contribution d2 S(Q)/dT 2 should be taken into account. The new reference datasets and the analysis code are made publicly available for community use.

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author
; ; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
scattering, solvent response, temperature response, water, X-ray
in
Journal of Synchrotron Radiation
volume
33
pages
9 pages
publisher
International Union of Crystallography
external identifiers
  • scopus:105038299201
  • pmid:41979913
ISSN
0909-0495
DOI
10.1107/S160057752600250X
language
English
LU publication?
yes
additional info
Publisher Copyright: © Lise G. Hanson et al. 2026.
id
7cd3618f-249b-4386-a68e-95ff50db5261
date added to LUP
2026-07-14 15:07:43
date last changed
2026-10-07 19:58:02
@article{7cd3618f-249b-4386-a68e-95ff50db5261,
  abstract     = {{<p>The X-ray solution scattering from water S(Q)<sub>H2O</sub> depends on temperature and density, a phenomenon that is utilized in, for example, temperature-resolved and ultrafast time-resolved X-ray solution scattering experiments. Whether this contribution to the acquired data arising from changes in scattering from water is merely a background signal to be subtracted or the primary subject of investigation, reference measurements of the differential changes ∂S(Q)/∂T|<sub>ρ</sub> are essential. This work presents a newly measured reference dataset for the temperature differential scattering signal of water, acquired at the DanMAX beamline of the MAX IV synchrotron. We compare the new data set to previously archived reference signals and find that analysis based on the older reference may overestimate temperature changes in water by 30–40%. We further demonstrate how the difference scattering signal can be considered linear with temperature up to about a 10 K temperature increase. For larger temperature changes, a second-order contribution d<sup>2</sup> S(Q)/dT <sup>2</sup> should be taken into account. The new reference datasets and the analysis code are made publicly available for community use.</p>}},
  author       = {{Hanson, Lise G. and Veile, Thomas and Schouenborg, Jonathan F. and Nielsen, Victor M. and Jørgensen, Mads R.V. and Gjørup, Frederik H. and Frandsen, Cathrine and Haldrup, Kristoffer}},
  issn         = {{0909-0495}},
  keywords     = {{scattering; solvent response; temperature response; water; X-ray}},
  language     = {{eng}},
  month        = {{05}},
  pages        = {{649--657}},
  publisher    = {{International Union of Crystallography}},
  series       = {{Journal of Synchrotron Radiation}},
  title        = {{A new reference for changes in X-ray scattering from water due to temperature changes at ambient conditions}},
  url          = {{http://dx.doi.org/10.1107/S160057752600250X}},
  doi          = {{10.1107/S160057752600250X}},
  volume       = {{33}},
  year         = {{2026}},
}