Elongated particles in flow: commentary on small-angle scattering investigations

We critically examine mathematical tools to invert the orientation distribution of flowing elongated objects from anisotropic small-angle scattering data. This evaluation aims to advance understanding of the interplay between flow dynamics and object orientation, benefiting fluid dynamics and materials science.

Classification and statistical analysis of structural disorder in crystalline materials

We have developed a new classification system for disorder in crystalline materials based on analysis of the information present in crystallographic information files. By recognizing the role of the proximity of crystallographic sites to each other and the interplay of partial occupancies in creating disorder, we consider seven distinct types of disordered orbits and propose modifications to the way the entropy of disordered systems is calculated.

Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival

The synthesis and quantum crystallographic analysis of the chemical bonding within WYLID, 2-(di­methyl-λ⁴-sulfane­ylidene)-[1,2′-bi­indenyl­idene]-1′,3,3′(2H)-trione, a condensation product of YLID which is the most widely used calibrant for laboratory diffractometers, is presented. An ylid-type description of the S—C bond and a carbonyl-type description of the C—O bonds in WYLID is found in all aspects of the analysis.

Local orthorhombic phase in zirconium oxide nanocrystals: insights from X-ray pair distribution function analysis

The local structure of ZrO₂ nanocrystals is investigated using X-ray pair distribution function analysis, revealing orthorhombic distortions independent of crystallite size. These findings suggest a potential intermediate phase in ferroelectric switching.

Probing Langmuir monolayer self-assembly in condensed and collapsed phases: grazing-incidence X-ray diffraction and X-ray standing wave studies

This work explores the effect of the pseudo-herringbone molecular packing on the structural reorganization in collapsed Langmuir monolayers.

Designing a dataset for convolutional neural networks to predict space groups consistent with extinction laws

A deep learning method is used to achieve space-group prediction consistent with extinction laws. The trained model presents a much stronger generalization capability than previously reported models.

Prediction of the space group and cell volume by training a convolutional neural network with primitive `ideal' diffraction profiles and its application to `real' experimental data

This study describes a deep learning approach to predict the space group and unit-cell volume of inorganic crystals from their powder X-ray diffraction profiles.

A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange

A web-based labeling pipeline is introduced that accelerates the annotation of large scientific data sets with artificial-intelligence-guided tagging techniques.

AutoPD: an integrated meta-pipeline for high-throughput X-ray crystallography data processing and structure determination

AutoPD is an open-source, fully automated, high-throughput, biological macromolecular crystallography data processing and structure determination meta-pipeline for high-performance synchrotron radiation sources and academic users. With the aid of intelligent parallel computing strategies, AlphaFold-aided molecular replacement and a direct-method-based dual-space-iteration model building method, AutoPD efficiently generates high-precision structural models.

A global optimization approach to automated indexing of fiber diffraction patterns

This study introduces an innovative approach to the automation of fiber pattern indexing, leveraging the power of genetic algorithms.

Linearization routines for the parameter space concept to determine crystal structures without Fourier inversion

Novel linearization routines within the parameter space concept (PSC) provide an alternative approach to determine one-dimensionally projected crystal structures from a few diffraction intensities of standard Bragg reflections, represented by piecewise analytic hyper-surfaces, without the use of Fourier inversion. By the intersection of linearized isosurface segments of multiple reflections, PSC accurately pinpoints the atomic coordinates and explores both homometric and quasi-homometric solutions in a single analysis.

Analyzer-based X-ray phase contrast imaging using the forward-diffracted o-beam in a few-millimetre-thick Bragg-case asymmetrically cut crystal

An analyzer-based X-ray phase contrast imaging experiment employing the forward-diffracted o-beam in a thick Bragg-case asymmetrically cut analyzer crystal has been implemented and tested in a geometry very similar to that used in conventional radiography.

Forward-model-based grain reconstruction to improve the tolerance of diffraction contrast tomography for increased sample deformation

A novel forward-model-based reconstruction method has been developed for diffraction contrast tomography and has shown great promise in increasing the tolerance of this technique for increased sample deformation. This method is suitable for multi-phase reconstruction under both box-beam and line-beam acquisition geometries and can reconstruct intragranular misorientations well.

Individual dislocation identification in dark-field X-ray microscopy

Experimental and simulated dark-field X-ray microscopy images of isolated dislocations in bulk single-crystal aluminium were combined to identify the Burgers vector, slip plane and line direction of the dislocations. Burgers vector identification missed only the sign, and the line direction was determined with an error of less than 10°, sufficient for most applications.

Thermal behavior of römerite over a Mars surface relevant temperature range: single-crystal and powder X-ray crystallography and magnetic properties

The behavior of römerite, Fe²⁺Fe³⁺₂(SO₄)₄(H₂O)₁₄, was examined by utilizing in situ single-crystal and powder X-ray diffraction while simultaneously acquiring data upon heating. Römerite is stable under low-vacuum conditions and exhibits a significant negative thermal expansion in the α₃₃ direction throughout the entire temperature range from −173 to 77°C and on up to decomposition.

Effect of gap design of a double-layer heater on melt flow behavior in a single-crystal furnace

The split-type structure of double-layer heaters can significantly reduce production costs and mitigate dependence on imports, garnering widespread attention in the crystal production industry. This article explores the relationship between gap design and melt flow, in order to provide the currently lacking theoretical basis for the design of double-layer heaters.

A multiscale in situ time-resolved study of the nano- to millisecond structural dynamics during protein crystallization

Protein crystallization is a crucial method for structure determination and biological studies, but its pathways remain poorly understood, often relying on trial and error to initiate crystallization. Using a multitechnique approach, this study investigates structural and diffusion properties across various time and length scales to compare different crystallization conditions and systems.

Simulation of bright and dark diffuse multiple scattering lines in high-flux synchrotron X-ray experiments

This research introduces a theoretical framework for analysing diffuse multiple scattering in single crystals. Using high-intensity synchrotron X-rays, the model accurately predicts the intensity distribution along Bragg cones, taking into account both general diffuse scattering and mosaicity to understand complex material behaviour, especially in extreme environments.

Interface densification in a microphase-separated diblock copolymer resolved by small-angle X-ray scattering

The electron density distribution along the lamellar normal in a block co­poly­mer, as determined by small-angle X-ray scattering, reveals segmental densification at the domain interface. This interfacial densification is attributed to the negative mixing volume in the segmental mixture of the constituent blocks, a distinct characteristic of block copolymers exhibiting lower critical ordering transition or hourglass phase behavior.

Strain-induced density fluctuations in linear low-density polyethyl­ene

This study investigated how comonomer species and content affect strain-induced density fluctuations in linear low-density polyethyl­ene. It was found that increased spatial homogeneity before stretching, influenced by the type and amount of comonomer, suppressed the strength of density fluctuation induction during strain.

Differences in hierarchical structural changes between unoriented P(3HB) and P(3HB-co-3HH) under stretching

By using in situ X-ray scattering, the introduction of 3-hy­droxy­hexano­ate (3HH) to the eco-friendly polymer poly[(R)-3-hy­droxy­butyrate] [P(3HB)] was found to reduce both the density fluctuations on the submicrometre scale and the stability of the crystals, resulting in a reduction of the brittleness.

Changes of the lipid membrane structures caused by chain-length-dependent doxorubicin embedment in PEGylated liposomes

Chain-length-dependent membrane changes in PEGylated liposomes induced by doxorubicin loading are revealed using small- and wide-angle X-ray scattering and cryo-EM.

Rheo-SAXS study on electrically responsive hydro­gels with shear-induced conductive micellar networks for on-demand drug release

In this study, electrically responsive hydro­gels were developed with enhanced on-demand drug release by combining poly(3,4-ethyl­ene­dioxy­thio­phene):poly(benzene­sulfonate) with Pluronic F127 micelles functionalized with negatively charged benzene­sulfonate groups, forming conductive nanonetworks. Evaluations using piroxicam and advanced structural analyses (including rheological small-angle X-ray scattering, rheo-SAXS) revealed that blade-coating fabrication improves conductivity and voltage-triggered drug release efficiency, showcasing the potential for on-demand transdermal drug delivery patches.

Phase behavior of silica-PNIPAm nanogels under high hydrostatic pressure

The effect of hydrostatic pressure on the structure and dynamics of concentrated silica-PNIPAm (poly-N-isopropylacrylamide) nanogels reveals characteristics similar to those found in temperature-induced phase transitions. However, significant aging is seen in glass and gel samples, which is absent in the liquid state.

A SAXS/WAXD beamline with laboratory SAXS apparatus at NanoTerasu

Laboratory small-angle X-ray scattering (SAXS) equipment was employed at the SAXS station at NanoTerasu (Sendai, Japan) for SAXS and wide-angle X-ray diffraction (WAXD) measurements.

Optimal weights and priors in simultaneous fitting of multiple small-angle scattering datasets

Here, we determine the optimal weights and priors to use when simultaneously fitting small-angle X-ray and neutron scattering data.

Modeling small-angle X-ray scattering in quiescently crystallized polymers in the absence of long-period dispersity

A scattering equation was established in this study to describe small-angle X-ray scattering (SAXS) in a quiescently crystallized semicrystalline polymer. It was found that the unique scattering pattern in SAXS of a semicrystalline polymer could be caused by the limited lateral size of the lamellar stack.

Efficient analysis of small-angle scattering curves for large biomolecular assemblies using Monte Carlo methods

A Monte Carlo based method is used to efficiently analyze small-angle scattering curves of large biomolecular structures. Structural features are obtained from scattering data of large tube- and sheet-like protein assemblies.

Enhanced estimation method for partial scattering functions in contrast variation small-angle neutron scattering via Gaussian process regression with prior knowledge of smoothness

A novel method is proposed to improve the estimation of partial scattering functions from contrast variation small-angle neutron scattering (CV-SANS) data, based on Gaussian process regression using prior knowledge about the smoothness and flatness of S(Q). The method is demonstrated using computational core–shell and experimental polyrotaxane SANS data.

Machine-learning-informed scattering correlation analysis of sheared colloids

We have used machine-learning-informed scattering correlation analysis to extract polydispersity and microscopic rearrangements from scattering data, enabling precise insights into dynamic processes in colloidal dispersions

Shielded magnetic small-angle neutron scattering for characterization of radioactive samples

The study presents a novel shielded magnetic small-angle neutron scattering (SM-SANS) technique using lead shielding to facilitate the nanoscale characterization of clustering and precipitation in highly radioactive nuclear materials. By comparing the results with atom probe tomography, the research demonstrates that SM-SANS effectively quantifies microstructural parameters and provides compositional insights, thereby offering a viable and safe method for analyzing irradiated nuclear alloys.

Structure factors of random hard disk packing in 2D by explicit modeling

Structure factors of disks that are randomly packed in 2D, equivalent to parallel cylinders, are given as a function of the area fraction. This structure factor can be used to interpret scattering features from densely packed fibrous systems.

Absolute intensity normalization of powder neutron scattering data

A straightforward method is presented for absolute intensity normalization of neutron scattering data from polycrystalline samples, using the intensity scale factor obtained from a Rietveld refinement.

New features in ATSAS-4, a program suite for small-angle scattering data analysis

ATSAS is a comprehensive software suite for the processing, visualization, analysis and modeling of small-angle scattering data. This article describes developments in the ATSAS-4 release series.

SAXS-A-FOLD: a website for fast ensemble modeling optimizing the fit of AlphaFold or user-supplied protein structures with flexible regions to SAXS data

Predicted protein structures containing flexible regions, or solved structural units linked by disordered segments, will not have a unique conformation in solution. Starting from a single structure, the SAXS-A-FOLD webserver can generate thousands of conformations using a Monte Carlo method. It can compare their calculated SAXS profiles against experimental data, resulting in an ensemble of representative models.

3DStrainOrientationCalculator: a 3D diffraction data analysis tool for single-crystal substructure information extraction

The program 3DSOC provides a new way of extracting single-crystal substructure information from monochromatic neutron diffractometer data.

IGUAPE, a graphical user interface for in situ/operando X-ray diffraction experiments at the PAINEIRA beamline: development and application

IGUAPE is software for visualization and single-peak qualitative analysis of synchrotron radiation X-ray diffraction of polycrystalline samples, especially for in situ and operando experiments.

The in crystallo optical spectroscopy toolbox

The rise of time-resolved macromolecular crystallography has been accompanied by renewed interest in companion biophysical characterization methods applicable to molecules both in solution and in crystallo. Here, we present a workflow and a graphical interface for analysing spectroscopic data collected on macromolecular crystals.

A simple cryotransfer method for 3D electron diffraction measurements of highly sensitive samples

A simple protocol for transferring highly moisture-sensitive compounds into a transmission electron microscope for 3D electron diffraction measurements is described, with xenon fluorides as a test case. By maintaining an inert moisture-free environment throughout the transfer step, the integrity of the samples is preserved, thereby rendering the technique applicable to the study of other reactive or strongly oxidizing compounds.