23,176 results match your criteria scattering data

Spin texture induced by non-magnetic doping and spin dynamics in 2D triangular lattice antiferromagnet h-Y(Mn,Al)O.

Nat Commun 2021 Apr 16;12(1):2306. Epub 2021 Apr 16.

Center for Quantum Materials, Seoul National University, Seoul, 08826, Republic of Korea.

Novel effects induced by nonmagnetic impurities in frustrated magnets and quantum spin liquid represent a highly nontrivial and interesting problem. A theoretical proposal of extended modulated spin structures induced by doping of such magnets, distinct from the well-known skyrmions has attracted significant interest. Here, we demonstrate that nonmagnetic impurities can produce such extended spin structures in h-YMnO, a triangular antiferromagnet with noncollinear magnetic order. Read More

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Structure and thermodynamics of transient protein-protein complexes by chemometric decomposition of SAXS datasets.

Structure 2021 Apr 10. Epub 2021 Apr 10.

Centre de Biochimie Structurale (CBS), INSERM, CNRS and Université de Montpellier, 29, rue de Navacelles, 34090 Montpellier, France. Electronic address:

Transient biomolecular interactions play crucial roles in many cellular signaling and regulation processes. However, deciphering the structure of these assemblies is challenging owing to the difficulties in isolating complexes from the individual partners. The additive nature of small-angle X-ray scattering (SAXS) data allows for probing the species present in these mixtures, but decomposition into structural and thermodynamic information is difficult. Read More

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Site-Specific Introduction of Negative Charges on the Protein Surface for Improving Global Functions of Recombinant Fetal Hemoglobin.

Front Mol Biosci 2021 30;8:649007. Epub 2021 Mar 30.

Division of Pure and Applied Biochemistry, Department of Chemistry, Lund University, Lund, Sweden.

Due to its compatible oxygen-transporting abilities, hemoglobin (Hb) is a protein of interest in the development of artificial oxygen therapeutics. Despite continuous formulation attempts, extracellular Hb solution often exhibits undesirable reactions when applied . Therefore, protein engineering is frequently used to examine alternative ways of controlling the unwanted reactions linked to cell-free Hb solutions. Read More

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Identifying clot composition using intravascular diffuse reflectance spectroscopy in a porcine model of endovascular thrombectomy.

J Neurointerv Surg 2021 Apr 15. Epub 2021 Apr 15.

Department of Clinical Neuroscience, Karolinska Institutet, Stockholm, Sweden.

Background: Endovascular thrombectomy has revolutionized the management of acute ischemic stroke and proven superior to stand-alone intravenous thrombolysis for large vessel occlusions. However, failed or delayed revascularization may occur as a result of a mismatch between removal technique and clot composition. Determination of clot composition before thrombectomy provides the possibility to adapt the technique to improve clot removal efficacy. Read More

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Characterisation of TiO-containing pearlescent pigments with regard to the European Union labelling obligation of engineered nanomaterials in food.

Food Addit Contam Part A Chem Anal Control Expo Risk Assess 2021 Apr 14:1-13. Epub 2021 Apr 14.

Department of Food Technology and Bioprocess Engineering, Max Rubner-Institut, Karlsruhe, Germany.

A wide range of trendy food colourants and ready-to-eat foods containing pearlescent pigments providing glitter effects is currently on the market. These pearlescent pigments consist of mica (potassium aluminium silicate) platelets generally coated with titanium dioxide and/or iron oxides. All single components are approved food additives in the European Union (EU) (E 555, E 171 and E 172). Read More

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Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches.

J Phys Chem B 2021 Apr 14. Epub 2021 Apr 14.

Theoretical Chemistry Laboratory, Unit of Theoretical and Structural Physical Chemistry, Namur Institute of Structured Matter, University of Namur, B-5000 Namur, Belgium.

Molecular switches are chemical compounds exhibiting the possibility of reversible transformations between their different forms accompanied by a modification in their properties. Among these, switching of multi-addressable Benzazolo-OXazolidines (BOXs) from a closed form to an open form results in drastic modifications in their linear and nonlinear optical properties. Here, we target molecules containing two identical BOX units (DiBOX) connected by different π-conjugated linkers, and we combine synthesis, UV/visible absorption, and hyper-Rayleigh scattering (HRS) measurements, together with density functional theory (DFT) calculations. Read More

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Facile Method for Morphological Characterization at Nano Scale.

Iran J Biotechnol 2020 Jul 1;18(3):e2645. Epub 2020 Jul 1.

Polymer Reaction Engineering Department, Faculty of Chemical Engineering, Tarbiat Modares University, Tehran, Iran.

Background: Dynamic light scattering (DLS) and electron microscopy (EM) are the most practical techniques for nanoparticles (NPs) characterization. However, the impediments which involved the sample preparation method lead to failure in provided results of mentioned device analysis. These problems will be intensifying, if the examined samples are the soft nanocarriers such as organic ones or biological samples. Read More

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Amelioration of diethylnitrosamine (DEN) induced renal oxidative stress and inflammation by embedded silver nanoparticles in rodents.

Toxicol Rep 2021 23;8:636-645. Epub 2021 Mar 23.

Department of Pharmaceutical Sciences, Faculty of Health Sciences, Sam Higginbottom University of Agriculture, Technology & Sciences, Allahabad, Uttar Pradesh, 211007, India.

Introduction: Inflammation and oxidative stress are the main factors ascribed with interruption in the process of renal tissue impairment. The toxicity of different types of nitrosamine is well recognized in animals and humans. Administration of the smallest quantities of diethylnitrosamine or dimethylnitrosamine either orally or parenterally results into renal damage. Read More

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Fermi surface in La-based cuprate superconductors from Compton scattering imaging.

Nat Commun 2021 Apr 13;12(1):2223. Epub 2021 Apr 13.

High Energy Accelerator Research Organization (KEK), Tsukuba, Japan.

Compton scattering provides invaluable information on the underlying Fermi surface (FS) and is a powerful tool complementary to angle-resolved photoemission spectroscopy and quantum oscillation measurements. Here we perform high-resolution Compton scattering measurements for LaSrCuO with x = 0.08 (T = 20 K) at 300 K and 150 K, and image the momentum distribution function in the two-dimensional Brillouin zone. Read More

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Enhanced Thermoelectric Performance in High Entropy Alloys SnPbMnGeTe.

ACS Appl Mater Interfaces 2021 Apr 13. Epub 2021 Apr 13.

School of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, P.R. China.

Entropy is a physical quantity gauging the degree of chaos in the system. High entropy alloying is thus an effective strategy to reduce the lattice thermal conductivity of the thermoelectric materials. In this paper, PbTe, GeTe, and MnTe are coalloyed with SnTe to form a single-phase solid solution. Read More

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Computing inelastic neutron scattering spectra from molecular dynamics trajectories.

Sci Rep 2021 Apr 12;11(1):7938. Epub 2021 Apr 12.

Department of Chemical Engineering, University of California-Davis, 1 Shields Ave, Davis, CA, 95616, USA.

Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Read More

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A new approach to assessing the space use behavior of macroinvertebrates by automated video tracking.

Ecol Evol 2021 Apr 13;11(7):3004-3014. Epub 2021 Mar 13.

Laboratory of Ecology Department of Biological and Environmental Sciences and Technologies University of the Salento Lecce Italy.

Individual space and resource use are central issues in ecology and conservation. Recent technological advances such as automated tracking techniques are boosting ecological research in this field. However, the development of a robust method to track space and resource use is still challenging for at least one important ecosystem component: motile aquatic macroinvertebrates. Read More

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Chemometric pre-processing can negatively affect the performance of near-infrared spectroscopy models for fruit quality prediction.

Talanta 2021 Jul 11;229:122303. Epub 2021 Mar 11.

Farm Technology Group, Wageningen University & Research, Wageningen, the Netherlands.

Chemometrics pre-processing of spectral data is widely performed to enhance the predictive performance of near-infrared (NIR) models related to fresh fruit quality. Pre-processing approaches in the domain of NIR data analysis are used to remove the scattering effects, thus, enhancing the absorption components related to the chemical properties. However, in the case of fresh fruit, both the scattering and absorption properties are of key interest as they jointly explain the physicochemical state of a fruit. Read More

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Structural features of five types of maize starch granule subgroups sorted by flow cytometry.

Food Chem 2021 Mar 22;356:129657. Epub 2021 Mar 22.

Key Laboratory of Biology and Genetic Improvement of Maize in Arid Area of Northwest Region, Ministry of Agriculture, College of Agronomy, Northwest A&F University, Yangling Shaanxi 712100, China. Electronic address:

Subgroups of starch granules from five maize phenotypes including waxy-, normal-, popcorn-, sweet corn- and high-amylose maize were sorted by flow cytometry (FC) utilizing the side scatter channel (SSC) and forward scatter channel (FSC). SSC and FSC mainly reflecting internal object complexity, and object size, respectively. Subgroups with higher FSC signal always showed higher SSC signal, indicating larger granules exhibited higher internal structural complexity. Read More

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Real-time handheld probe tracking and image formation using digital frequency-domain diffuse optical spectroscopy.

IEEE Trans Biomed Eng 2021 Apr 9;PP. Epub 2021 Apr 9.

Objective: Frequency-domain diffuse optical spectroscopic imaging (FD-DOS) is a non-invasive method for measuring absolute concentrations of tissue chromophores such as oxy- and deoxy-hemoglobin in vivo. The utility of FD-DOS for clinical applications such as monitoring chemotherapy response in breast cancer has previously been demonstrated, but challenges for further clinical translation, such as slow acquisition speed and lack of user feedback, remain. Here, we propose a new high speed FD-DOS instrument that allows users to freely acquire measurements over the tissue surface, and is capable of rapidly imaging large volumes of tissue. Read More

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: expanded functionality and new tools for small-angle scattering data analysis.

J Appl Crystallogr 2021 Feb 1;54(Pt 1):343-355. Epub 2021 Feb 1.

European Molecular Biology Laboratory, Hamburg Site, Notkestrasse 85, Building 25 A, Hamburg, 22607, Germany.

The 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 package are described. They include , for simulating isotropic 2D scattering patterns; , to perform operations on 2D images and masks; , a method for variance estimation of structural invariants through parametric resampling; , which computes the pair distance distribution function by a direct Fourier transform of the scattering data; , to compute the scattering data from a pair distance distribution function, allowing comparison with the experimental data; a new module in for Bayesian consensus-based concentration-independent molecular weight estimation; , an shape analysis method that optimizes the search model directly against the scattering data; , an application to set up the initial search volume for multiphase modelling of membrane proteins; , to perform quasi-atomistic modelling of liposomes with elliptical shapes; , which models conformational changes in nucleic acid structures through normal mode analysis in torsion angle space; , which reconstructs the shape of an unknown intermediate in an evolving system; and and , for modelling multilamellar and asymmetric lipid vesicles, respectively. Read More

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February 2021

Illustrated formalisms for total scattering data: a guide for new practitioners.

J Appl Crystallogr 2021 Feb 1;54(Pt 1):317-332. Epub 2021 Feb 1.

Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA.

The total scattering method is the simultaneous study of both the real- and reciprocal-space representations of diffraction data. While conventional Bragg-scattering analysis (employing methods such as Rietveld refinement) provides insight into the average structure of the material, pair distribution function (PDF) analysis allows for a more focused study of the local atomic arrangement of a material. Generically speaking, a PDF is generated by Fourier transforming the total measured reciprocal-space diffraction data (Bragg and diffuse) into a real-space representation. Read More

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February 2021

Elastic stiffness coefficients of thiourea from thermal diffuse scattering.

J Appl Crystallogr 2021 Feb 1;54(Pt 1):287-294. Epub 2021 Feb 1.

Institute of Geosciences, Goethe University Frankfurt, Altenhöferallee 1, Frankfurt am Main, Germany.

The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high-energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients ( Brillouin spectroscopy, inelastic X-ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Read More

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February 2021

Polymorphism and structure formation in copper phthalocyanine thin films.

J Appl Crystallogr 2021 Feb 1;54(Pt 1):203-210. Epub 2021 Feb 1.

Institute for Applied Physics, University of Tübingen, Auf der Morgenstelle 10, 72076 Tübingen, Germany.

Many polymorphic crystal structures of copper phthalocyanine (CuPc) have been reported over the past few decades, but despite its manifold applicability, the structure of the frequently mentioned α polymorph remained unclear. The base-centered unit cell (space group 2/) suggested in 1966 was ruled out in 2003 and was replaced by a primitive triclinic unit cell (space group 1). This study proves unequivocally that both α structures coexist in vacuum-deposited CuPc thin films on native silicon oxide by reciprocal space mapping using synchrotron radiation in grazing incidence. Read More

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February 2021

Restoring structural parameters of lipid mixtures from small-angle X-ray scattering data.

J Appl Crystallogr 2021 Feb 1;54(Pt 1):169-179. Epub 2021 Feb 1.

Hamburg Outstation, European Molecular Biology Laboratory, Notkestrasse 85, Hamburg, 22607, Germany.

Small-angle X-ray scattering (SAXS) is widely utilized to study soluble macromolecules, including those embedded into lipid carriers and delivery systems such as surfactant micelles, phospho-lipid vesicles and bilayered nanodiscs. To adequately describe the scattering from such systems, one needs to account for both the form factor (overall structure) and long-range-order Bragg reflections emerging from the organization of bilayers, which is a non-trivial task. Presently existing methods separate the analysis of lipid mixtures into distinct procedures using form-factor fitting and the fitting of the Bragg peak regions. Read More

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February 2021

µDrop: a system for high-throughput small-angle X-ray scattering measurements of microlitre samples.

J Appl Crystallogr 2021 Feb 1;54(Pt 1):132-141. Epub 2021 Feb 1.

Institute of Inorganic Chemistry, Graz University of Technology, Stremayrgasse 9/IV, 8010 Graz, Austria.

An automatic sample changer system for measurements of large numbers of liquid samples - the µDrop Sample Changer - is presented. It is based on a robotic arm equipped with a pipetting mechanism, which is combined with a novel drop-based sample holder. In this holder a drop of liquid is suspended between two parallel plates by surface tension. Read More

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February 2021

Understanding near-surface polymer dynamics by a combination of grazing-incidence neutron scattering and virtual experiments.

J Appl Crystallogr 2021 Feb 1;54(Pt 1):72-79. Epub 2021 Feb 1.

Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, Garching, Germany.

Neutron spin-echo spectroscopy is a unique experimental method for the investigation of polymer dynamics. The combination of neutron spin-echo spectroscopy with grazing-incidence geometry (GINSES) opens the possibility to probe the dynamics of soft-matter materials in the vicinity of the solid substrate in the time range up to 100 ns. However, the usage of the GINSES technique has some peculiarities and, due to the novelty of the method and complexity of the scattering geometry, difficulties in further data analysis occur. Read More

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February 2021

Concepts for nondestructive and depth-resolved X-ray residual stress analysis in the near-surface region of nearly single crystalline materials with mosaic structure.

J Appl Crystallogr 2021 Feb 1;54(Pt 1):22-31. Epub 2021 Feb 1.

Helmholtz-Zentrum Berlin für Materialien und Energie, Germany.

Two evaluation concepts for nondestructive depth-resolved X-ray residual stress analysis in the near-surface region of materials with cubic symmetry and nearly single crystalline structure are introduced by simulated examples. Both concepts are based on the same data acquisition strategy, which consists in the determination of lattice-spacing depth profiles along the 〈〉 poles by stepwise sample rotation around the scattering vector. Segmentation of these profiles parallel to the sample surface provides the lattice strain state as a function of depth. Read More

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February 2021

The Structure of the Potato Virus A Particles Elucidated by Small Angle X-Ray Scattering and Complementary Techniques.

Biochemistry (Mosc) 2021 Feb;86(2):230-240

Shubnikov Institute of Crystallography of Federal Scientific Research Centre "Crystallography and Photonics" of the Russian Academy of Sciences, Moscow, 119333, Russia.

Potato virus A (PVA) protein coat contains on its surface partially unstructured N-terminal domain of the viral coat protein (CP), whose structural and functional characteristics are important for understanding the mechanism of plant infection with this virus. In this work, we investigated the properties and the structure of intact PVA and partially trypsinized PVAΔ32 virions using small-angle X-ray scattering (SAXS) and complimentary methods. It was shown that after the removal of 32 N-terminal amino acids of the CP, the virion did not disintegrate and remained compact, but the helical pitch of the CP packing changed. Read More

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February 2021

A clustering-based adaptive Neighborhood Retrieval Visualizer.

Neural Netw 2021 Mar 24;140:247-260. Epub 2021 Mar 24.

Faculty of Electrical Engineering, Warsaw University of Technology, Poland. Electronic address:

We introduce a novel adaptive version of the Neighborhood Retrieval Visualizer (NeRV). We maintain the advantages of the conventional NeRV method, while proposing an improvement of the data samples' neighborhood width calculation, in the input and output data space. In the standard NeRV, the data samples' neighborhood widths are determined in an arbitrary manner, in this way, inhibiting the possible quality of the resulting data visualization. Read More

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[Ga]Ga-iPSMA-Lys-Bombesin: Biokinetics, dosimetry and first patient PET/CT imaging.

Nucl Med Biol 2021 Mar 27;96-97:54-60. Epub 2021 Mar 27.

Departamento de Materiales Radiactivos, Instituto Nacional de Investigaciones Nucleares, Ocoyoacac 52750, Mexico State, Mexico. Electronic address:

Background: The prostate-specific membrane antigen (PSMA) and the gastrin-releasing peptide receptor (GRPR) are overexpressed in prostate cancer (PCa). In preclinical studies, the iPSMA-Lys-Bombesin (iPSMA-BN) heterodimeric ligand has shown a suitable affinity for PSMA and GRPR. This research aimed to assess the biokinetics and radiation dosimetry of [Ga]Ga-iPSMA-BN in four healthy volunteers based on biodistribution data obtained from whole-body PET/CT studies, as well as to visualize the [Ga]Ga-iPSMA-BN tumor uptake in a patient with PCa. Read More

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Screening of critical variables in fabricating polycaprolactone nanoparticles using Neuro Fuzzy Logic.

Int J Pharm 2021 Apr 5:120558. Epub 2021 Apr 5.

Department of Pharmaceutical Science and Technology, School of Chemical and Pharmaceutical Sciences, University of Chile, Santos Dumont 964, 4to piso, Of. 09, Independencia, 8380494 Santiago, Chile; Advanced Center for Chronic Diseases (ACCDiS), 8380494 Santiago, Chile; Center of New Drugs for Hypertension (CENDHY), 8380494 Santiago, Chile.

In this work, we used the artificial intelligence tool known as neurofuzzy logic (NFL) for fabricating uniform nanoparticles of polycaprolactone by the nanoprecipitation method with a focus on stabilizer selection. The adaptability of NFL assisted the decision-making on different manufacturing and formulation conditions. The nanoprecipitation method can be summarized as mixing a poorly water-soluble polymer solution with water and its consequent precipitation. Read More

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Absorbing the gaze, scattering looks: Klimt's distinctive style and its two-fold effect on the eye of the beholder.

J Eye Mov Res 2020 Oct 6;13(2). Epub 2020 Oct 6.

Vienna Cognitive Science Hub, University of Vienna, Austria.

Among the most renowned painters of the early twentieth century, Gustav Klimt is often associated - by experts and laymen alike - with a distinctive style of representation: the visual juxtaposition of realistic features and flattened ornamental patterns. Art historical writing suggests that this juxtaposition allows a two-fold experience; the perception of both and . While Klimt adopted a variety of stylistic choices in his career, this one popularised his work and was hardly ever used by other artists. Read More

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October 2020

Direct visualization of anionic electrons in an electride reveals inhomogeneities.

Sci Adv 2021 Apr 7;7(15). Epub 2021 Apr 7.

Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.

Electrides are an unusual family of materials that feature loosely bonded electrons that occupy special interstitial sites and serve as anions. They are attracting increasing attention because of their wide range of exotic physical and chemical properties. Despite the critical role of the anionic electrons in inducing these properties, their presence has not been directly observed experimentally. Read More

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Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.

Nat Commun 2021 04 6;12(1):2079. Epub 2021 Apr 6.

Department of Biochemistry and Molecular Biology, 985870 Nebraska Medical Center, Omaha, NE, USA.

Human manganese superoxide dismutase is a critical oxidoreductase found in the mitochondrial matrix. Concerted proton and electron transfers are used by the enzyme to rid the mitochondria of O. The mechanisms of concerted transfer enzymes are typically unknown due to the difficulties in detecting the protonation states of specific residues and solvent molecules at particular redox states. Read More

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