Cargando…

Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes

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 calculat...

Descripción completa

Detalles Bibliográficos
Autores principales: Larsen, Andreas Haahr, Brookes, Emre, Pedersen, Martin Cramer, Kirkensgaard, Jacob Judas Kain
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10405587/
https://www.ncbi.nlm.nih.gov/pubmed/37555217
http://dx.doi.org/10.1107/S1600576723005848
_version_ 1785085566405050368
author Larsen, Andreas Haahr
Brookes, Emre
Pedersen, Martin Cramer
Kirkensgaard, Jacob Judas Kain
author_facet Larsen, Andreas Haahr
Brookes, Emre
Pedersen, Martin Cramer
Kirkensgaard, Jacob Judas Kain
author_sort Larsen, Andreas Haahr
collection PubMed
description 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.
format Online
Article
Text
id pubmed-10405587
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-104055872023-08-08 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 J Appl Crystallogr Computer Programs 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. International Union of Crystallography 2023-07-28 /pmc/articles/PMC10405587/ /pubmed/37555217 http://dx.doi.org/10.1107/S1600576723005848 Text en © Andreas Haahr Larsen et al. 2023 https://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.
spellingShingle Computer Programs
Larsen, Andreas Haahr
Brookes, Emre
Pedersen, Martin Cramer
Kirkensgaard, Jacob Judas Kain
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
title Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
title_full Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
title_fullStr Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
title_full_unstemmed Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
title_short Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
title_sort shape2sas: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
topic Computer Programs
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10405587/
https://www.ncbi.nlm.nih.gov/pubmed/37555217
http://dx.doi.org/10.1107/S1600576723005848
work_keys_str_mv AT larsenandreashaahr shape2sasawebapplicationtosimulatesmallanglescatteringdataandpairdistancedistributionsfromuserdefinedshapes
AT brookesemre shape2sasawebapplicationtosimulatesmallanglescatteringdataandpairdistancedistributionsfromuserdefinedshapes
AT pedersenmartincramer shape2sasawebapplicationtosimulatesmallanglescatteringdataandpairdistancedistributionsfromuserdefinedshapes
AT kirkensgaardjacobjudaskain shape2sasawebapplicationtosimulatesmallanglescatteringdataandpairdistancedistributionsfromuserdefinedshapes