Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
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Shape2SAS : a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes. / Larsen, Andreas Haahr; Brookes, Emre; Pedersen, Martin Cramer; Kirkensgaard, Jacob Judas Kain.
In: Journal of Applied Crystallography, Vol. 56, 2023, p. 1287-1294.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Shape2SAS
T2 - a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
AU - Larsen, Andreas Haahr
AU - Brookes, Emre
AU - Pedersen, Martin Cramer
AU - Kirkensgaard, Jacob Judas Kain
N1 - Publisher Copyright: © 2023 International Union of Crystallography. All rights reserved.
PY - 2023
Y1 - 2023
N2 - Shape2SAS is a web application that allows researchers and students to build intuition about and understanding of small-angle scattering. It is available at https://somo.chem.utk.edu/shape2sas. The user defines a model of arbitrary shape by combining geometrical subunits, and Shape2SAS then calculates and displays the scattering intensity and the pair distance distribution, as well as a visualization of the user-defined shape. Simulated data with realistic noise are also generated. Here, it is demonstrated how Shape2SAS can calculate and display the different scattering patterns for various geometrical shapes, such as spheres and cylinders. It is also shown how the effect of structure factors can be visualized. Finally, it is indicated how multi-contrast particles can readily be generated, and how the calculated scattering may be used to validate and visualize analytical models generated in analysis software for fitting small-angle scattering data.
AB - Shape2SAS is a web application that allows researchers and students to build intuition about and understanding of small-angle scattering. It is available at https://somo.chem.utk.edu/shape2sas. The user defines a model of arbitrary shape by combining geometrical subunits, and Shape2SAS then calculates and displays the scattering intensity and the pair distance distribution, as well as a visualization of the user-defined shape. Simulated data with realistic noise are also generated. Here, it is demonstrated how Shape2SAS can calculate and display the different scattering patterns for various geometrical shapes, such as spheres and cylinders. It is also shown how the effect of structure factors can be visualized. Finally, it is indicated how multi-contrast particles can readily be generated, and how the calculated scattering may be used to validate and visualize analytical models generated in analysis software for fitting small-angle scattering data.
KW - form factors
KW - geometrical shapes
KW - multi-contrast particles
KW - pair distance distributions
KW - Shape2SAS
KW - simulation
KW - small-angle scattering
KW - structure factors
KW - teaching
KW - virtual experiments
U2 - 10.1107/S1600576723005848
DO - 10.1107/S1600576723005848
M3 - Journal article
C2 - 37555217
AN - SCOPUS:85168146369
VL - 56
SP - 1287
EP - 1294
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
SN - 0021-8898
ER -
ID: 365707367