Consistency of particle shape determination from small-angle scattering data: computer modeling

DAMMIF, a revised implementation of theab-initioshape-determination programDAMMINfor small-angle scattering data, is presented. The program was fully rewritten, and its algorithm was optimized for speed of execution and modified to avoid limitations due to the finite search volume. Symmetry and anisometry constraints can be imposed on the particle shape, similar toDAMMIN. In equivalent conditions,DAMMIFis 25–40 times faster thanDAMMINon a single CPU. The possibility to utilize multiple CPUs is added toDAMMIF. The application is available in binary form for major platforms.

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Neither Sphere nor Cube - Analyzing the Particle Shape Using Small-Angle Scattering and the Superball Model

10.26434/chemrxiv.14632572 ◽

2021 ◽

Author(s):

Dominique Dresen ◽

Asmaa Qdemat ◽

Dominika Zákutná ◽

Erik Wetterskog ◽

Emmanuel Kentzinger ◽

...

Keyword(s):

Form Factor ◽

Small Angle ◽

Particle Shape ◽

Small Angle Scattering ◽

Scattering Data ◽

Monodisperse Nanoparticles ◽

Statistical Relevance ◽

Angle Scattering ◽

Microscopy Data ◽

User Friendly

<div>Accurate characterization of the nanocrystal shape with high statistical relevance is essential for exploiting the strongly shape-dependent properties of cuboidal nanoparticles towards applications. <br></div><div>This work presents the development of a new small-angle scattering form factor based on the superball geometry. The superball quantifies the characteristic rounding of corners and edges of cuboidalnanoparticles with a single parameter. Applied to small-angle scattering data of sufficiently monodisperse nanoparticles, the superball form factor enables differentiation between the effects of extended<br></div>particle size distribution and irregular particle shape. The quantitative application of the superball form factor is validated against microscopy data for a series of monodisperse nanoparticles and implemented into the user-friendly, open source software Sasview.

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Neither Sphere nor Cube - Analyzing the Particle Shape Using Small-Angle Scattering and the Superball Model

10.26434/chemrxiv.14632572.v1 ◽

2021 ◽

Author(s):

Dominique Dresen ◽

Asmaa Qdemat ◽

Dominika Zákutná ◽

Erik Wetterskog ◽

Emmanuel Kentzinger ◽

...

Keyword(s):

Form Factor ◽

Small Angle ◽

Particle Shape ◽

Small Angle Scattering ◽

Scattering Data ◽

Monodisperse Nanoparticles ◽

Statistical Relevance ◽

Angle Scattering ◽

Microscopy Data ◽

User Friendly

<div>Accurate characterization of the nanocrystal shape with high statistical relevance is essential for exploiting the strongly shape-dependent properties of cuboidal nanoparticles towards applications. <br></div><div>This work presents the development of a new small-angle scattering form factor based on the superball geometry. The superball quantifies the characteristic rounding of corners and edges of cuboidalnanoparticles with a single parameter. Applied to small-angle scattering data of sufficiently monodisperse nanoparticles, the superball form factor enables differentiation between the effects of extended<br></div>particle size distribution and irregular particle shape. The quantitative application of the superball form factor is validated against microscopy data for a series of monodisperse nanoparticles and implemented into the user-friendly, open source software Sasview.

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Shape Determination of Bovine Fibrinogen in Solution Using Small-Angle Scattering Data

Crystallography Reports ◽

10.1134/s1063774518060202 ◽

2018 ◽

Vol 63 (6) ◽

pp. 871-873 ◽

Cited By ~ 2

Author(s):

A. E. Kryukova ◽

A. I. Shpichka ◽

P. V. Konarev ◽

V. V. Volkov ◽

P. S. Timashev ◽

...

Keyword(s):

Small Angle ◽

Small Angle Scattering ◽

Scattering Data ◽

Angle Scattering ◽

Shape Determination

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2017 publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution: an update

Acta Crystallographica Section D Structural Biology ◽

10.1107/s2059798317011597 ◽

2017 ◽

Vol 73 (9) ◽

pp. 710-728 ◽

Cited By ~ 107

Author(s):

Jill Trewhella ◽

Anthony P. Duff ◽

Dominique Durand ◽

Frank Gabel ◽

J. Mitchell Guss ◽

...

Keyword(s):

Small Angle ◽

Task Force ◽

Data Bank ◽

Small Angle Scattering ◽

Scattering Data ◽

Quality Data ◽

Angle Scattering ◽

Publication Guidelines ◽

Guidelines And Recommendations

In 2012, preliminary guidelines were published addressing sample quality, data acquisition and reduction, presentation of scattering data and validation, and modelling for biomolecular small-angle scattering (SAS) experiments. Biomolecular SAS has since continued to grow and authors have increasingly adopted the preliminary guidelines. In parallel, integrative/hybrid determination of biomolecular structures is a rapidly growing field that is expanding the scope of structural biology. For SAS to contribute maximally to this field, it is essential to ensure open access to the information required for evaluation of the quality of SAS samples and data, as well as the validity of SAS-based structural models. To this end, the preliminary guidelines for data presentation in a publication are reviewed and updated, and the deposition of data and associated models in a public archive is recommended. These guidelines and recommendations have been prepared in consultation with the members of the International Union of Crystallography (IUCr) Small-Angle Scattering and Journals Commissions, the Worldwide Protein Data Bank (wwPDB) Small-Angle Scattering Validation Task Force and additional experts in the field.

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Information retrieval from X-ray small-angle scattering with polychromatic (`white') synchrotron radiation

Journal of Applied Crystallography ◽

10.1107/s0021889883009929 ◽

1983 ◽

Vol 16 (1) ◽

pp. 42-46 ◽

Cited By ~ 5

Author(s):

O. Glatter ◽

P. Laggner

Keyword(s):

Synchrotron Radiation ◽

Small Angle ◽

Particle Shape ◽

Structural Information ◽

Small Angle Scattering ◽

Radius Of Gyration ◽

X Ray ◽

Angle Scattering ◽

Slit Length ◽

Hinge Bending

The possibilities of obtaining structural information from X-ray small-angle scattering experiments with `white' polychromatic synchrotron radiation using line collimation are investigated by numerical simulation. Theoretical scattering curves of geometrical models were smeared with the appropriate wavelength distributions and slit-length functions, afflicted by statistical noise, and then evaluated by identical methods as normally used for experimental data, as described previously [program ITP; Glatter (1977). J. Appl. Cryst. 10, 415–421]. It is shown that even for a wavelength distribution of 50% half width, the information content is not limited to the parameters derived from the central part of the scattering curves, i.e. the radius of gyration and the zero-angle intensity, but also allows qualitative information on particle shape via the distance distribution function p(r). By a `hinge-bending model' consisting of two cylinders linked together at different angles it is demonstrated that changes in the radius of gyration amounting to less than 5% can be detected and quantified, and the qualitative changes in particle shape be reproduced.

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