function Kemin: Functional Health Ingredients By www.preparedfoods.com Published On :: Mon, 22 Apr 2024 12:00:00 -0400 From immunity and cognition to sleep, vision, beauty from within, weight management, and gut health, the Kemin Human Nutrition and Health business unit can help brands elevate, differentiate, and deliver a variety of health benefits for functional beverages, food, and supplements. Full Article
function Flavor and Function: Navigating 2024 Trends in Condiments, Snacks and Beverages By www.preparedfoods.com Published On :: Wed, 02 Oct 2024 09:30:00 -0400 Discover the latest trends reshaping the food and beverage landscape in 2024 and into 2025, where health-conscious choices meet adventurous flavors. We delve into how consumer behaviors are driving innovative snack and beverage options, while sauces and dressings bring excitement to mealtimes. Uncover the key insights and product opportunities that can inspire your next creation in the ever-evolving market. Full Article
function QuickDrain USA's SquareDrain Point Drain Combines Fashion and Function By www.floortrendsmag.com Published On :: Mon, 21 Feb 2022 09:00:00 -0500 QuickDrain USA, announced the arrival of the SquareDrain point drain – an extension of the QuickDrain total shower solution that reimagines how a drain should look and perform. Full Article
function Functional Connectivity Alterations in Suicidal Patients Among Opioid Users By ifp.nyu.edu Published On :: Thu, 07 Nov 2024 02:17:34 +0000 The post Functional Connectivity Alterations in Suicidal Patients Among Opioid Users was curated by information for practice. Full Article Clinical Trials
function Impact of work type and APOE-e4 status on cognitive functioning in older women By ifp.nyu.edu Published On :: Mon, 04 Nov 2024 16:44:24 +0000 Volume 36, Issue 5, September-October 2024, Page 427-433. Read the full article › The post Impact of work type and APOE-e4 status on cognitive functioning in older women was curated by information for practice. Full Article Journal Article Abstracts
function Scanning performance further improved: DENSO launches new SP1 Autopilot function By www.retailtechnologyreview.com Published On :: RFID technology does not just exist since yesterday, but especially now, it has a major impact on the profits and losses of companies, for example in retail and logistics. RFID tags that are attached to goods can be read with mobile computers in such a way that real-time results for transactions, stock levels or the order history of customers are displayed. Full Article RFID Data Capture
function July 2006 Post of the Month: The Fallacy of Nonfunctional Intermediates By www.talkorigins.org Published On :: Added August 17, 2006: Full Article
function Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds By journals.iucr.org Published On :: This study presents the first theoretical predictions of the phase transitions, elastic properties, and thermal behavior of AuMTe2 (M = Ga, In) chalcopyrite compounds. Using density functional theory and the quasi-harmonic Debye model, key mechanical and thermodynamic properties are analyzed, offering insights valuable for future experimental validation. Full Article text
function ClusterFinder: a fast tool to find cluster structures from pair distribution function data By journals.iucr.org Published On :: 2024-02-29 A novel automated high-throughput screening approach, ClusterFinder, is reported for finding candidate structures for atomic pair distribution function (PDF) structural refinements. Finding starting models for PDF refinements is notoriously difficult when the PDF originates from nanoclusters or small nanoparticles. The reported ClusterFinder algorithm can screen 104 to 105 candidate structures from structural databases such as the Inorganic Crystal Structure Database (ICSD) in minutes, using the crystal structures as templates in which it looks for atomic clusters that result in a PDF similar to the target measured PDF. The algorithm returns a rank-ordered list of clusters for further assessment by the user. The algorithm has performed well for simulated and measured PDFs of metal–oxido clusters such as Keggin clusters. This is therefore a powerful approach to finding structural cluster candidates in a modelling campaign for PDFs of nanoparticles and nanoclusters. Full Article text
function Instrumental broadening and the radial pair distribution function with 2D detectors By journals.iucr.org Published On :: 2024-07-15 The atomic pair distribution function (PDF) is a real-space representation of the structure of a material. Experimental PDFs are obtained using a Fourier transform from total scattering data which may or may not have Bragg diffraction peaks. The determination of Bragg peak resolution in scattering data from the fundamental physical parameters of the diffractometer used is well established, but after the Fourier transform from reciprocal to direct space, these contributions are harder to identify. Starting from an existing definition of the resolution function of large-area detectors for X-ray diffraction, this approach is expanded into direct space. The effect of instrumental parameters on PDF peak resolution is developed mathematically, then studied with modelling and comparison with experimental PDFs of LaB6 from measurements made in different-sized capillaries. Full Article text
function The smearing function for a multi-slit very small angle neutron scattering instrument By journals.iucr.org Published On :: This study validates the feasibility of applying a smearing method for the multi-slit very small angle neutron scattering instrument (MS-VSANS) at the China Spallation Neutron Source. Through analysis limited to a vertical range of 8 mm, the study demonstrates consistency between the predicted smearing function and experimental data, marking a significant milestone in utilizing real data from such instruments. Full Article text
function Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction By journals.iucr.org Published On :: This study examines the quality of charge density obtained by fitting the multipole model to wavefunctions in different basis sets. The complex analysis reveals that changing the basis set quality from double- to triple-zeta can notably improve the charge density related properties of a multipole model. Full Article text
function The smearing function for a multi-slit very small angle neutron scattering instrument By journals.iucr.org Published On :: 2024-10-29 Besides traditional pinhole geometry, the multi-slit very small angle neutron scattering instrument (MS-VSANS) at the China Spallation Neutron Source also utilizes a multi-slit collimation system to focus neutrons. Using the special focusing structures, the minimum scattering vector magnitude (q) can reach 0.00028 Å−1. The special structures also lead to a significantly different smearing function. By comparing the results of theoretical calculations with experimental data, we have validated the feasibility of a smearing method based on a mature theory for slit smearing. We use the weight-averaged intensity of neutron wavelength as a representative to evaluate the effect from a broad wavelength distribution, concentrating on the effect from the geometry of the multi-slit structures and the detector. The consistency of the theoretical calculation of the smearing function with experimental VSANS scattering profiles for a series of polystyrene standards of different diameters proves the feasibility of the smearing method. This marks the inaugural use of real experimental data from an instrument employing a multi-slit collimation system. Full Article text
function Hyperspectral full-field quick-EXAFS imaging at the ROCK beamline for monitoring micrometre-sized heterogeneity of functional materials under process conditions By journals.iucr.org Published On :: 2024-08-23 Full-field transmission X-ray microscopy has been recently implemented at the hard X-ray ROCK–SOLEIL quick-EXAFS beamline, adding micrometre spatial resolution to the second time resolution characterizing the beamline. Benefiting from a beam size versatility due to the beamline focusing optics, full-field hyperspectral XANES imaging has been successfully used at the Fe K-edge for monitoring the pressure-induced spin transition of a 150 µm × 150 µm Fe(o-phen)2(NCS)2 single crystal and the charge of millimetre-sized LiFePO4 battery electrodes. Hyperspectral imaging over 2000 eV has been reported for the simultaneous monitoring of Fe and Cu speciation changes during activation of a FeCu bimetallic catalyst along a millimetre-sized catalyst bed. Strategies of data acquisition and post-data analysis using Jupyter notebooks and multivariate data analysis are presented, and the gain obtained using full-field hyperspectral quick-EXAFS imaging for studies of functional materials under process conditions in comparison with macroscopic information obtained by non-spatially resolved quick-EXAFS techniques is discussed. Full Article text
function AlphaFold-assisted structure determination of a bacterial protein of unknown function using X-ray and electron crystallography By journals.iucr.org Published On :: 2024-03-07 Macromolecular crystallography generally requires the recovery of missing phase information from diffraction data to reconstruct an electron-density map of the crystallized molecule. Most recent structures have been solved using molecular replacement as a phasing method, requiring an a priori structure that is closely related to the target protein to serve as a search model; when no such search model exists, molecular replacement is not possible. New advances in computational machine-learning methods, however, have resulted in major advances in protein structure predictions from sequence information. Methods that generate predicted structural models of sufficient accuracy provide a powerful approach to molecular replacement. Taking advantage of these advances, AlphaFold predictions were applied to enable structure determination of a bacterial protein of unknown function (UniProtKB Q63NT7, NCBI locus BPSS0212) based on diffraction data that had evaded phasing attempts using MIR and anomalous scattering methods. Using both X-ray and micro-electron (microED) diffraction data, it was possible to solve the structure of the main fragment of the protein using a predicted model of that domain as a starting point. The use of predicted structural models importantly expands the promise of electron diffraction, where structure determination relies critically on molecular replacement. Full Article text
function New insights into the domain of unknown function (DUF) of EccC5, the pivotal ATPase providing the secretion driving force to the ESX-5 secretion system By journals.iucr.org Published On :: 2024-05-28 Type VII secretion (T7S) systems, also referred to as ESAT-6 secretion (ESX) systems, are molecular machines that have gained great attention due to their implications in cell homeostasis and in host–pathogen interactions in mycobacteria. The latter include important human pathogens such as Mycobacterium tuberculosis (Mtb), the etiological cause of human tuberculosis, which constitutes a pandemic accounting for more than one million deaths every year. The ESX-5 system is exclusively found in slow-growing pathogenic mycobacteria, where it mediates the secretion of a large family of virulence factors: the PE and PPE proteins. The secretion driving force is provided by EccC5, a multidomain ATPase that operates using four globular cytosolic domains: an N-terminal domain of unknown function (EccC5DUF) and three FtsK/SpoIIIE ATPase domains. Recent structural and functional studies of ESX-3 and ESX-5 systems have revealed EccCDUF to be an ATPase-like fold domain with potential ATPase activity, the functionality of which is essential for secretion. Here, the crystal structure of the MtbEccC5DUF domain is reported at 2.05 Å resolution, which reveals a nucleotide-free structure with degenerated cis-acting and trans-acting elements involved in ATP binding and hydrolysis. This crystallographic study, together with a biophysical assessment of the interaction of MtbEccC5DUF with ATP/Mg2+, supports the absence of ATPase activity proposed for this domain. It is shown that this degeneration is also present in DUF domains from other ESX and ESX-like systems, which are likely to exhibit poor or null ATPase activity. Moreover, based on an in silico model of the N-terminal region of MtbEccC5DUF, it is hypothesized that MtbEccC5DUF is a degenerated ATPase domain that may have retained the ability to hexamerize. These observations draw attention to DUF domains as structural elements with potential implications in the opening and closure of the membrane pore during the secretion process via their involvement in inter-protomer interactions. Full Article text
function Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them By journals.iucr.org Published On :: 2024-07-16 The Mycobacterium tuberculosis trifunctional enzyme (MtTFE) is an α2β2 tetrameric enzyme in which the α-chain harbors the 2E-enoyl-CoA hydratase (ECH) and 3S-hydroxyacyl-CoA dehydrogenase (HAD) active sites, and the β-chain provides the 3-ketoacyl-CoA thiolase (KAT) active site. Linear, medium-chain and long-chain 2E-enoyl-CoA molecules are the preferred substrates of MtTFE. Previous crystallographic binding and modeling studies identified binding sites for the acyl-CoA substrates at the three active sites, as well as the NAD binding pocket at the HAD active site. These studies also identified three additional CoA binding sites on the surface of MtTFE that are different from the active sites. It has been proposed that one of these additional sites could be of functional relevance for the substrate channeling (by surface crawling) of reaction intermediates between the three active sites. Here, 226 fragments were screened in a crystallographic fragment-binding study of MtTFE crystals, resulting in the structures of 16 MtTFE–fragment complexes. Analysis of the 121 fragment-binding events shows that the ECH active site is the `binding hotspot' for the tested fragments, with 41 binding events. The mode of binding of the fragments bound at the active sites provides additional insight into how the long-chain acyl moiety of the substrates can be accommodated at their proposed binding pockets. In addition, the 20 fragment-binding events between the active sites identify potential transient binding sites of reaction intermediates relevant to the possible channeling of substrates between these active sites. These results provide a basis for further studies to understand the functional relevance of the latter binding sites and to identify substrates for which channeling is crucial. Full Article text
function Structural analysis of nanocrystals by pair distribution function combining electron diffraction with crystal tilting By journals.iucr.org Published On :: 2024-02-16 As an important characterization method, pair distribution function (PDF) has been extensively used in structural analysis of nanomaterials, providing key insights into the degree of crystallinity, atomic structure, local disorder etc. The collection of scattering signals with good statistics is necessary for a reliable structural analysis. However, current conventional electron diffraction experiments using PDF (ePDF) are limited in their ability to acquire continuous diffraction rings for large nanoparticles. Herein, a new method – tilt-ePDF – is proposed to improve the data quality and compatibility of ePDF by a combination of electron diffraction and specimen tilting. In the present work, a tilt-series of electron diffraction patterns was collected from gold nanoparticles with three different sizes and a standard sample polycrystalline aluminium film for ePDF analysis. The results show that tilt-ePDF can not only enhance the continuity of diffraction rings, but can also improve the signal-to-noise ratio in the high scattering angle range. As a result, compared with conventional ePDF data, tilt-ePDF data provide structure parameters with a better accuracy and lower residual factors in the refinement against the crystal structure. This method provides a new way of utilizing ePDF to obtain accurate local structure information from nanoparticles. Full Article text
function An octanuclear nickel(II) pyrazolate cluster with a cubic Ni8 core and its methyl- and n-octyl-functionalized derivatives By journals.iucr.org Published On :: 2023-11-30 The molecular and crystal structure of a discrete [Ni8(μ4-OH)6(μ-4-Rpz)12]2− (R = H; pz = pyrazolate anion, C3H3N2−) cluster with an unprecedented, perfectly cubic arrangement of its eight Ni centers is reported, along with its lower-symmetry alkyl-functionalized (R = methyl and n-octyl) derivatives. Crystals of the latter two were obtained with two identical counter-ions (Bu4N+), whereas the crystal of the complex with the parent pyrazole ligand has one Me4N+ and one Bu4N+ counter-ion. The methyl derivative incorporates 1,2-dichloroethane solvent molecules in its crystal structure, whereas the other two are solvent-free. The compounds are tetrabutylazanium tetramethylazanium hexa-μ4-hydroxido-dodeca-μ2-pyrazolato-hexahedro-octanickel, (C16H36N)(C4H12N)[Ni8(C3H3N2)12(OH)6] or (Bu4N)(Me4N)[Ni8(μ4-OH)6(μ-pz)12] (1), bis(tetrabutylazanium) hexa-μ4-hydroxido-dodeca-μ2-(4-methylpyrazolato)-hexahedro-octanickel 1,2-dichloroethane 7.196-solvate, (C16H36N)2[Ni8(C4H5N2)12(OH)6]·7.196C2H4Cl2 or (Bu4N)2[Ni8(μ4-OH)6(μ-4-Mepz)12]·7.196(ClCH2CH2Cl) (2), and bis(tetrabutylazanium) hexa-μ4-hydroxido-dodeca-μ2-(4-octylpyrazolato)-hexahedro-octanickel, (C16H36N)2[Ni8(C11H19N2)12(OH)6] or (Bu4N)2[Ni8(μ4-OH)6(μ-4-nOctpz)12] (3). All counter-ions are disordered (with the exception of one Bu4N+ in 3). Some of the octyl chains of 3 (the crystal is twinned by non-merohedry) are also disordered. Various structural features are discussed and contrasted with those of other known [Ni8(μ4-OH)6(μ-4-Rpz)12]2− complexes, including extended three-dimensional metal–organic frameworks. In all three structures, the Ni8 units are lined up in columns. Full Article text
function Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, interaction energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)ethyl]-5,5-diphenylimidazolidine By journals.iucr.org Published On :: 2024-03-26 In the title molecule, C21H23N3O3, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the chair conformation. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds form helical chains of molecules extending parallel to the c axis that are connected by C—H⋯π(ring) interactions. A Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from H⋯H (55.2%), H⋯C/C⋯H (22.6%) and H⋯O/O⋯H (20.5%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 236.78 Å3 and 12.71%, respectively. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the nearly equal electrostatic and dispersion energy contributions. The DFT-optimized molecular structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined molecular structure in the solid state. Moreover, the HOMO–LUMO behaviour was elucidated to determine the energy gap. Full Article text
function Crystal structure and supramolecular features of a host–guest inclusion complex based on A1/A2-hetero-difunctionalized pillar[5]arene By journals.iucr.org Published On :: 2024-09-24 A host–guest supramolecular inclusion complex was obtained from the co-crystallization of A1/A2-bromobutoxy-hydroxy difunctionalized pillar[5]arene (PilButBrOH) with adiponitrile (ADN), C47H53.18Br0.82O10·C6H8N2. The adiponitrile guest is stabilized within the electron-rich cavity of the pillar[5]arene host via multiple C—H⋯O and C—H⋯π interactions. Both functional groups on the macrocyclic rim are engaged in supramolecular interactions with an adjacent inclusion complex via hydrogen-bonding (O—H⋯N or C—H⋯Br) interactions, resulting in the formation of a supramolecular dimer in the crystal structure. Full Article text
function POMFinder: identifying polyoxometallate cluster structures from pair distribution function data using explainable machine learning By journals.iucr.org Published On :: 2024-02-01 Characterization of a material structure with pair distribution function (PDF) analysis typically involves refining a structure model against an experimental data set, but finding or constructing a suitable atomic model for PDF modelling can be an extremely labour-intensive task, requiring carefully browsing through large numbers of possible models. Presented here is POMFinder, a machine learning (ML) classifier that rapidly screens a database of structures, here polyoxometallate (POM) clusters, to identify candidate structures for PDF data modelling. The approach is shown to identify suitable POMs from experimental data, including in situ data collected with fast acquisition times. This automated approach has significant potential for identifying suitable models for structure refinement to extract quantitative structural parameters in materials chemistry research. POMFinder is open source and user friendly, making it accessible to those without prior ML knowledge. It is also demonstrated that POMFinder offers a promising modelling framework for combined modelling of multiple scattering techniques. Full Article text
function Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in Olex2 By journals.iucr.org Published On :: 2024-02-01 An implementation of Slater-type spherical scattering factors for X-ray and electron diffraction for elements in the range Z = 1–103 is presented within the software Olex2. Both high- and low-angle Fourier behaviour of atomic electron density and electrostatic potential can thus be addressed, in contrast to the limited flexibility of the four Gaussian plus constant descriptions which are currently the most widely used method for calculating atomic scattering factors during refinement. The implementation presented here accommodates the increasing complexity of the electronic structure of heavier elements by using complete atomic wavefunctions without any interpolation between precalculated tables or intermediate fitting functions. Atomic wavefunctions for singly charged ions are implemented and made accessible, and these show drastic changes in electron diffraction scattering factors compared with the neutral atom. A comparison between the two different spherical models of neutral atoms is presented as an example for four different kinds of X-ray and two electron diffraction structures, and comparisons of refinement results using the existing diffraction data are discussed. A systematic but slight improvement in R values and residual densities can be observed when using the new scattering factors, and this is discussed relative to effects on the atomic displacement parameters and atomic positions, which are prominent near the heavier elements in a structure. Full Article text
function The pypadf package: computing the pair angle distribution function from fluctuation scattering data By journals.iucr.org Published On :: 2024-05-17 The pair angle distribution function (PADF) is a three- and four-atom correlation function that characterizes the local angular structure of disordered materials, particles or nanocrystalline materials. The PADF can be measured using X-ray or electron fluctuation diffraction data, which can be collected by scanning or flowing a structurally disordered sample through a focused beam. It is a natural generalization of established pair distribution methods, which do not provide angular information. The software package pypadf provides tools to calculate the PADF from fluctuation diffraction data. The package includes tools for calculating the intensity correlation function, which is a necessary step in the PADF calculation and also the basis for other fluctuation scattering analysis techniques. Full Article text
function The master key: structural science in unlocking functional materials advancements By journals.iucr.org Published On :: 2024-05-24 From the historical roots of metalworking to the forefront of modern nanotechnology, functional materials have played a pivotal role in transforming societies, and their influence is poised to persist into the future. Encompassing a wide array of solid-state materials, spanning semiconductors to polymers, molecular crystals to nanoparticles, functional materials find application in critical sectors such as electronics, computers, information, communication, biotechnology, aerospace, defense, environment, energy, medicine and consumer products. This feature article delves into diverse instances of functional materials, exploring their structures, their properties and the underlying mechanisms that contribute to their outstanding performance across fields like batteries, photovoltaics, magnetics and heterogeneous catalysts. The field of structural sciences serves as the cornerstone for unraveling the intricate relationship between structure, dynamics and function. Acting as a bridge, it connects the fundamental understanding of materials to their practical applications. Full Article text
function On the analysis of two-time correlation functions: equilibrium versus non-equilibrium systems By journals.iucr.org Published On :: 2024-07-04 X-ray photon correlation spectroscopy (XPCS) is a powerful tool for the investigation of dynamics covering a broad range of timescales and length scales. The two-time correlation function (TTC) is commonly used to track non-equilibrium dynamical evolution in XPCS measurements, with subsequent extraction of one-time correlations. While the theoretical foundation for the quantitative analysis of TTCs is primarily established for equilibrium systems, where key parameters such as the diffusion coefficient remain constant, non-equilibrium systems pose a unique challenge. In such systems, different projections (`cuts') of the TTC may lead to divergent results if the underlying fundamental parameters themselves are subject to temporal variations. This article explores widely used approaches for TTC calculations and common methods for extracting relevant information from correlation functions, particularly in the light of comparing dynamics in equilibrium and non-equilibrium systems. Full Article text
function DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra By journals.iucr.org Published On :: 2024-07-17 This article presents a Python-based program, DFT2FEFFIT, to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory structure models against experimental EXAFS spectra. To showcase its application, Ce-doped fluorapatite [Ca10(PO4)6F2] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software is open source and publicly available. Full Article text
function Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO2-bronze nanocrystals in Li-ion battery electrodes By journals.iucr.org Published On :: 2024-07-29 Structural modelling of operando pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex operando PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the structureMining, similarityMapping and nmfMapping apps available through the online service `PDF in the cloud' (PDFitc, https://pdfitc.org/). The toolbox is used for both ex situ and operando PDF data for 3 nm TiO2-bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the ex situ and operando PDF data, revealing two pristine TiO2 phases (bronze and anatase) and two lithiated LixTiO2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized. Full Article text
function Determining pair distribution functions of thin films using laboratory-based X-ray sources By journals.iucr.org Published On :: 2024-08-30 This article demonstrates the feasibility of obtaining accurate pair distribution functions of thin amorphous films down to 80 nm, using modern laboratory-based X-ray sources. The pair distribution functions are obtained using a single diffraction scan without the requirement of additional scans of the substrate or of the air. By using a crystalline substrate combined with an oblique scattering geometry, most of the Bragg scattering of the substrate is avoided, rendering the substrate Compton scattering the primary contribution. By utilizing a discriminating energy filter, available in the latest generation of modern detectors, it is demonstrated that the Compton intensity can further be reduced to negligible levels at higher wavevector values. Scattering from the sample holder and the air is minimized by the systematic selection of pixels in the detector image based on the projected detection footprint of the sample and the use of a 3D-printed sample holder. Finally, X-ray optical effects in the absorption factors and the ratios between the Compton intensity of the substrate and film are taken into account by using a theoretical tool that simulates the electric field inside the film and the substrate, which aids in planning both the sample design and the measurement protocol. Full Article text
function Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications By journals.iucr.org Published On :: 2024-09-17 X-ray scattering has become a major tool in the structural characterization of nanoscale materials. Thanks to the widely available experimental and computational atomic models, coordinate-based X-ray scattering simulation has played a crucial role in data interpretation in the past two decades. However, simulation of real-space pair distance distribution functions (PDDFs) from small- and wide-angle X-ray scattering, SAXS/WAXS, has been relatively less exploited. This study presents a comparison of PDDF simulation methods, which are applied to molecular structures that range in size from β-cyclodextrin [1 kDa molecular weight (MW), 66 non-hydrogen atoms] to the satellite tobacco mosaic virus capsid (1.1 MDa MW, 81 960 non-hydrogen atoms). The results demonstrate the power of interpretation of experimental SAXS/WAXS from the real-space view, particularly by providing a more intuitive method for understanding of partial structure contributions. Furthermore, the computational efficiency of PDDF simulation algorithms makes them attractive as approaches for the analysis of large nanoscale materials and biological assemblies. The simulation methods demonstrated in this article have been implemented in stand-alone software, SolX 3.0, which is available to download from https://12idb.xray.aps.anl.gov/solx.html. Full Article text
function Determination of the average crystallite size and the crystallite size distribution: the envelope function approach EnvACS By journals.iucr.org Published On :: 2024-09-17 A procedure is presented to exactly obtain the apparent average crystallite size (ACS) of powder samples using standard in-house powder diffraction experiments without any restriction originating from the Scherrer equation. Additionally, the crystallite size distribution within the sample can be evaluated. To achieve this, powder diffractograms are background corrected and long-range radial distribution functions G(r) up to 300 nm are calculated from the diffraction data. The envelope function fenv of G(r) is approximated by a procedure determining the absolute maxima of G(r) in a certain interval (r range). Fitting of an ACS distribution envelope function to this approximation gives the ACS and its distribution. The method is tested on diffractograms of LaB6 standard reference materials measured with different wavelengths to demonstrate the validity of the approach and to clarify the influence of the wavelength used. The latter results in a general description of the maximum observable average crystallite size, which depends on the instrument and wavelength used. The crystallite site distribution is compared with particle size distributions based on transmission electron microscopy investigations, providing an approximation of the average number of crystallites per particle. Full Article text
function Foreword to the special virtual issue on X-ray spectroscopy to understand functional materials: instrumentation, applications, data analysis By journals.iucr.org Published On :: 2024-10-21 Full Article text
function Sonata Software adds new functionality to its enterprise mobility product Halosys By cio.economictimes.indiatimes.com Published On :: Thu, 15 Mar 2018 16:02:45 +0530 Sonata Software announced that its Unified Enterprise Mobility Platform, Halosys, has been enhanced with additional features that boost optimization and usability Full Article
function Assessment of Work-Related Functional Abilities Is Important In Disability Determination By Published On :: Thu, 09 May 2019 04:00:00 GMT Assessments of a person’s ability to function at work provide important information for disability determinations, and many validated tests are available to assess work-related physical and mental functions. Full Article
function Statistical visualization functions and “Open in MATLAB Online” By blogs.mathworks.com Published On :: Sat, 27 Jan 2024 16:27:05 +0000 Jiro's Pick this week is dabarplot, daviolinplot, daboxplot by Povilas Karvelis.Today, I'd like to highlight a couple of things in this post.Statistical visualization functions"Open in MATLAB Online"... read more >> Full Article Picks Utility
function Linking RNA structure and function By esciencenews.com Published On :: Fri, 09 Sep 2016 10:17:40 +0000 Several years ago, biologists discovered a new type of genetic material known as long noncoding RNA. This RNA does not code for proteins and is copied from sections of the genome once believed to be "junk DNA." read more Full Article Biology & Nature
function Ingredient functionality in artisan bread production By www.snackandbakery.com Published On :: Wed, 11 Mar 2020 11:00:00 -0400 Artisan breads sales are on the rise. The global artisan bakery market is expected to increase at a rate of 4.1 percent from 2019–24 to reach a market value of $4.5 billion. Full Article
function Supplier perspectives: Functional fats for desserts By www.snackandbakery.com Published On :: Fri, 24 Jun 2022 10:05:00 -0400 Sales of cake, pie, and cheesecake products are up, and formulators need ingredients that deliver on functionality. Full Article
function Supplier perspectives: Functional fat considerations for pastries By www.snackandbakery.com Published On :: Tue, 28 Jun 2022 10:00:00 -0400 Fat ingredients play multiple roles in sweet goods like pastries. Full Article
function Fats and oils provide functionality, nutrition, and sustainability By www.snackandbakery.com Published On :: Mon, 18 Mar 2024 14:00:00 -0400 Fat and oils are important functional ingredients that can also impact the nutritional profile in snack and bakery products. Full Article
function Ingredient functionality for tortilla improvements By www.snackandbakery.com Published On :: Wed, 06 Aug 2014 00:00:00 -0400 Diameter, shape, opacity and shelf stability are critical product-quality factors for tortilla manufacturers. But their ingredients count to help make these factors work. Feliciano “Sonny” Bejosano, of Allied Blending & Ingredients Inc., looks at ingredients typically used in tortilla formulations and how they impact finished products. Full Article
function Ingredion launches functional native, clean-label starch By www.snackandbakery.com Published On :: Wed, 07 Feb 2024 13:30:00 -0500 The new Novation Indulge 2940 functional native starch is a label-friendly ingredient that meets the demands of health-conscious consumers looking for an indulgent, plant-based texture in their foods. Full Article
function Functional oxidation in bread making By www.snackandbakery.com Published On :: Sat, 01 Aug 2015 00:00:00 -0400 Bakers need flexible techniques for maximizing flour potential while retaining necessary process tolerance. Full Article
function New dough conditioners bring multifunctional benefits to baked goods By www.snackandbakery.com Published On :: Thu, 16 May 2019 09:49:00 -0400 Functional ingredients like dough conditioners are important components of any formulation to help improve the quality, texture and shelf life of snack and bakery products. Full Article
function Snack and bakery companies seek multifunctional, clean-label dough conditioners By www.snackandbakery.com Published On :: Thu, 14 May 2020 11:30:00 -0400 Functional ingredients such as dough conditioners are fundamental additions for many snack and bakery products. Dough conditioners, like enzymes and emulsifiers, help improve product quality, extend shelf life, streamline dough handling and machinability, and more. Full Article
function Functional ingredients for snack and bakery challenges By www.snackandbakery.com Published On :: Tue, 10 May 2016 00:00:00 -0400 During research and development, bakers and snack producers face formulation hurdles on a daily basis. Luckily, functional ingredients like fats, oils, dough conditioners and egg replacers can help them solve a host of common challenges. Full Article
function Ingredion PRECISA Crisp functional starch texturizers By www.snackandbakery.com Published On :: Wed, 05 Apr 2017 15:00:00 -0400 Ingredion Incorporated, a leading global provider of ingredient solutions to diversified industries, announced six additions to its PRECISA Crisp line of functional starch texturizers for the snack industry. Full Article
function Functional ingredients provide benefits, solve clean-label challenges By www.snackandbakery.com Published On :: Tue, 09 May 2017 16:11:00 -0400 Formulating products with the ever-increasing demands of today’s marketplace is no easy task. Full Article
function Tate & Lyle CLARIA Instant Functional Clean Label Starches By www.snackandbakery.com Published On :: Thu, 24 Aug 2017 09:00:00 -0400 Tate & Lyle PLC, a leading global provider of food ingredients and solutions, has announced a further expansion of its line of CLARIA Functional Clean-Label Starches with the introduction of two new instant starch products: CLARIA Instant 340 and 360. Full Article
function Cargill SimPure functional native starches By www.snackandbakery.com Published On :: Wed, 18 Oct 2017 12:00:00 -0400 In response to growing consumer demand for simple, familiar ingredients, Cargill is launching a portfolio of functional native starches under the new SimPure brand. Full Article