scholarly journals An exact inversion method for extracting orientation ordering by small-angle scattering

2021 ◽  
Vol 23 (7) ◽  
pp. 4120-4132
Author(s):  
Guan-Rong Huang ◽  
Jan Michael Carrillo ◽  
Yangyang Wang ◽  
Changwoo Do ◽  
Lionel Porcar ◽  
...  
Keyword(s):  
Distribution Function ◽  
Orientation Distribution Function ◽  
Small Angle ◽  
Orientation Distribution ◽  
Small Angle Scattering ◽  
Inversion Method ◽  
Angle Scattering ◽  
Orientation Ordering

We outline a nonparametric inversion strategy for determining the orientation distribution function (ODF) of sheared interacting rods using small-angle scattering techniques.

scholarly journals SASPDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data

2020 ◽  
Vol 53 (3) ◽  
pp. 699-709 ◽  
Author(s):  
Chia-Hao Liu ◽  
Eric M. Janke ◽  
Ruipen Li ◽  
Pavol Juhás ◽  
Oleg Gang ◽  
...  
Keyword(s):  
Distribution Function ◽  
Small Angle ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Small Angle Scattering ◽  
Scattering Data ◽  
Nanoparticle Assemblies ◽  
Angle Scattering ◽  
Pdf Analysis ◽  
Crystallite Sizes

SASPDF, a method for characterizing the structure of nanoparticle assemblies (NPAs), is presented. The method is an extension of the atomic pair distribution function (PDF) analysis to the small-angle scattering (SAS) regime. The PDFgetS3 software package for computing the PDF from SAS data is also presented. An application of the SASPDF method to characterize structures of representative NPA samples with different levels of structural order is then demonstrated. The SASPDF method quantitatively yields information such as structure, disorder and crystallite sizes of ordered NPA samples. The method was also used to successfully model the data from a disordered NPA sample. The SASPDF method offers the possibility of more quantitative characterizations of NPA structures for a wide class of samples.

scholarly journals ATSAS 3.0: expanded functionality and new tools for small-angle scattering data analysis

2021 ◽  
Vol 54 (1) ◽  
Author(s):  
Karen Manalastas-Cantos ◽  
Petr V. Konarev ◽  
Nelly R. Hajizadeh ◽  
Alexey G. Kikhney ◽  
Maxim V. Petoukhov ◽  
...  
Keyword(s):  
Distribution Function ◽  
Small Angle ◽  
Small Angle Scattering ◽  
Distance Distribution ◽  
Scattering Data ◽  
Mode Analysis ◽  
Distance Distribution Function ◽  
Search Volume ◽  
Angle Scattering ◽  
Pair Distance Distribution Function

The ATSAS software suite encompasses a number of programs for the processing, visualization, analysis and modelling of small-angle scattering data, with a focus on the data measured from biological macromolecules. Here, new developments in the ATSAS 3.0 package are described. They include IMSIM, for simulating isotropic 2D scattering patterns; IMOP, to perform operations on 2D images and masks; DATRESAMPLE, a method for variance estimation of structural invariants through parametric resampling; DATFT, which computes the pair distance distribution function by a direct Fourier transform of the scattering data; PDDFFIT, to compute the scattering data from a pair distance distribution function, allowing comparison with the experimental data; a new module in DATMW for Bayesian consensus-based concentration-independent molecular weight estimation; DATMIF, an ab initio shape analysis method that optimizes the search model directly against the scattering data; DAMEMB, an application to set up the initial search volume for multiphase modelling of membrane proteins; ELLLIP, to perform quasi-atomistic modelling of liposomes with elliptical shapes; NMATOR, which models conformational changes in nucleic acid structures through normal mode analysis in torsion angle space; DAMMIX, which reconstructs the shape of an unknown intermediate in an evolving system; and LIPMIX and BILMIX, for modelling multilamellar and asymmetric lipid vesicles, respectively. In addition, technical updates were deployed to facilitate maintainability of the package, which include porting the PRIMUS graphical interface to Qt5, updating SASpy – a PyMOL plugin to run a subset of ATSAS tools – to be both Python 2 and 3 compatible, and adding utilities to facilitate mmCIF compatibility in future ATSAS releases. All these features are implemented in ATSAS 3.0, freely available for academic users at https://www.embl-hamburg.de/biosaxs/software.html.

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