anal Everyday childhood nature experiences in an era of urbanisation: an analysis of Dutch children's drawings of their favourite place to play outdoors. By ezproxy.scu.edu.au Published On :: Thu, 01 Jun 2023 00:00:00 -0400 Children's Geographies; 06/01/2023(AN 164286249); ISSN: 14733285Academic Search Premier Full Article CHILDREN'S drawings DUTCH people URBANIZATION BUILT environment SCHOOL children
anal Where are preschoolers active in childcare centers? A hot-spot analysis using GIS, GPS and accelerometry data. By ezproxy.scu.edu.au Published On :: Tue, 01 Aug 2023 00:00:00 -0400 Children's Geographies; 08/01/2023(AN 167303410); ISSN: 14733285Academic Search Premier Full Article PRESCHOOL children GLOBAL Positioning System PHYSICAL activity ACCELEROMETRY GEOGRAPHIC information systems PLAY environments CHILD care
anal Analysis of accessibility to public schools with GIS: a case study of Salihli city (Turkey). By ezproxy.scu.edu.au Published On :: Thu, 01 Feb 2024 00:00:00 -0500 Children's Geographies; 02/01/2024(AN 175911759); ISSN: 14733285Academic Search Premier Full Article TURKEY PUBLIC schools SCHOOL administrators LOCAL transit access URBAN planners PRIMARY schools URBAN planning
anal Talcott Parsons on building personality system theory via psychoanalysis By ifp.nyu.edu Published On :: Sun, 03 Nov 2024 22:24:26 +0000 The post Talcott Parsons on building personality system theory via psychoanalysis was curated by information for practice. Full Article History
anal Estimation of the prevalence of anxiety during the COVID-19 pandemic: A meta-analysis of meta-analyses By ifp.nyu.edu Published On :: Mon, 28 Oct 2024 14:36:21 +0000 The post Estimation of the prevalence of anxiety during the COVID-19 pandemic: A meta-analysis of meta-analyses was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal The Use of Contribution Analysis in Evaluating Health Interventions: A Scoping Review By ifp.nyu.edu Published On :: Tue, 29 Oct 2024 02:32:33 +0000 Evaluation &the Health Professions, Ahead of Print. Contribution Analysis (CA) is a promising theory-based evaluation approach for complex interventions, yet its application in health interventions remains largely unexplored. To bridge this gap, we conducted a scoping review to examine the extent of such applications and the methodologies, strengths, and limitations of this approach in health […] The post The Use of Contribution Analysis in Evaluating Health Interventions: A Scoping Review was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal Managing low-level HIV viraemia in antiretroviral therapy: a systematic review and meta-analysis By ifp.nyu.edu Published On :: Tue, 29 Oct 2024 04:36:04 +0000 Objective HIV-1 management has advanced significantly with antiretroviral therapy (ART), yet challenges persist, including low-level HIV-1 viraemia (LLV). LLV presents a complex scenario, with varied definitions in the literature, reflecting uncertainties in its clinical interpretation. Questions arise regarding the underlying mechanisms of LLV, whether it signifies ongoing viral replication or stems from other factors. This […] The post Managing low-level HIV viraemia in antiretroviral therapy: a systematic review and meta-analysis was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal Social anxiety and bullying victimization: A three-level meta-analysis of cross-sectional and longitudinal studies By ifp.nyu.edu Published On :: Thu, 31 Oct 2024 01:10:58 +0000 Publication date: November 2024 Source: Child Abuse & Neglect, Volume 157 Author(s): Jiaqi Deng, Jiaqi Liu, Jianyu Luo, Yuhong Pi, Jiabing Pan, Zhongfang Fu, Xinfeng Tang Read the full article › The post Social anxiety and bullying victimization: A three-level meta-analysis of cross-sectional and longitudinal studies was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal Sleep and paranoia: A systematic review and meta-analysis By ifp.nyu.edu Published On :: Thu, 31 Oct 2024 03:21:12 +0000 Publication date: December 2024 Source: Clinical Psychology Review, Volume 114 Author(s): Poppy Brown, Sarah Reeve, Matthew Hotton, Natalie Steer, Craig Steel Read the full article › The post Sleep and paranoia: A systematic review and meta-analysis was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal How to improve group affirmation manipulations: A systematic review and meta-analysis By ifp.nyu.edu Published On :: Sat, 02 Nov 2024 05:43:15 +0000 Group Processes &Intergroup Relations, Ahead of Print. Researchers often ask participants to affirm positive aspects or shared values for a group important to them (a group affirmation manipulation) in order to encourage healthy behavior, acknowledge historical harm, accept group-based criticism, or diffuse the impact of social exclusion. An exploratory meta-analysis of 92 experiments that included […] The post How to improve group affirmation manipulations: A systematic review and meta-analysis was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal Avoiding the unwanted: A cross-cultural comprehensive analysis of experiential avoidance and a meta-analysis By ifp.nyu.edu Published On :: Sun, 03 Nov 2024 03:41:26 +0000 Publication date: October 2024 Source: Journal of Contextual Behavioral Science, Volume 34 Author(s): Sunkyung Yoon, Sooyeon Kim, Sinhae Cho, Hyewon Choi Read the full article › The post Avoiding the unwanted: A cross-cultural comprehensive analysis of experiential avoidance and a meta-analysis was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal Parent–child discrepancies in mate preferences: A three‐level meta‐analysis By ifp.nyu.edu Published On :: Sun, 03 Nov 2024 18:53:08 +0000 Abstract Through the lens of evolutional psychology, mate preferences are posited into a three “G” framework (good genes, good resources, and good persons/parents/partners) that captures genetic quality, resource acquisition, and personality and caregiving qualities. Previous research acknowledged that adult children had different mate preferences from their parents, but had no consensus on how such differences […] The post Parent–child discrepancies in mate preferences: A three‐level meta‐analysis was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal Clinical, Quality of Life, and Health Care Utilization Outcomes of Switching the Administration Route of Antipsychotic Medications Among People With Schizophrenia Spectrum Disorder: A Systematic Review and Meta-Analysis By ifp.nyu.edu Published On :: Mon, 04 Nov 2024 17:34:51 +0000 Journal of the American Psychiatric Nurses Association, Ahead of Print. Background:Using long-acting injectable (LAI) antipsychotic medications can improve the outcomes of patients with schizophrenia, such as reducing symptom severity and hospitalization risk. However, the outcomes of switching from oral to LAI antipsychotic medications are unclear.Aims:The purpose of this review is to provide a summary of […] The post Clinical, Quality of Life, and Health Care Utilization Outcomes of Switching the Administration Route of Antipsychotic Medications Among People With Schizophrenia Spectrum Disorder: A Systematic Review and Meta-Analysis was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal Prison Family Engagement Policies: A Multistate Systematic Review and Content Analysis By ifp.nyu.edu Published On :: Tue, 05 Nov 2024 03:32:08 +0000 The Prison Journal, Ahead of Print. Opportunities for incarcerated persons to connect with their loved ones exist in several forms. Yet, there is limited evidence documenting the scope of state prison family engagement policies beyond visitation. To fill this gap, a systematic policy review and content analysis of nine state prison family engagement policies was […] The post Prison Family Engagement Policies: A Multistate Systematic Review and Content Analysis was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
anal Notice of Special Interest (NOSI): Analysis of Existing Linked Datasets to Understand the Relationship between Housing Program Participation and Risk for Chronic Diseases and Other Conditions (R01-Clinical Trial Not Allowed) [First Available Due Date: Oct By ifp.nyu.edu Published On :: Sun, 20 Oct 2024 13:49:22 +0000 The post Notice of Special Interest (NOSI): Analysis of Existing Linked Datasets to Understand the Relationship between Housing Program Participation and Risk for Chronic Diseases and Other Conditions (R01-Clinical Trial Not Allowed) [First Available Due Date: Oct 07] was curated by information for practice. Full Article Funding
anal Notice of Special Interest (NOSI): Analysis of Existing Linked Datasets to Understand the Relationship between Housing Program Participation and Risk for Chronic Diseases and Other Conditions (R01-Clinical Trial Not Allowed) By ifp.nyu.edu Published On :: Fri, 01 Nov 2024 03:23:01 +0000 The post Notice of Special Interest (NOSI): Analysis of Existing Linked Datasets to Understand the Relationship between Housing Program Participation and Risk for Chronic Diseases and Other Conditions (R01-Clinical Trial Not Allowed) was curated by information for practice. Full Article Funding
anal Addressing integration in the organization of palliative care in belgium: a multilevel ecosystems approach using the analytic hierarchy process (AHP) method By ifp.nyu.edu Published On :: Sat, 02 Nov 2024 10:06:19 +0000 Palliative care is becoming an essential component of healthcare, but there is insufficient research on how integration across different levels of care (micro, meso, and macro) is realized in practice. Without… Read the full article › The post Addressing integration in the organization of palliative care in belgium: a multilevel ecosystems approach using the analytic hierarchy process (AHP) method was curated by information for practice. Full Article Open Access Journal Articles
anal Inclusion of unexposed clusters improves the precision of fixed effects analysis of stepped-wedge cluster randomized trials with binary and count outcomes By ifp.nyu.edu Published On :: Tue, 05 Nov 2024 07:02:04 +0000 The fixed effects model is a useful alternative to the mixed effects model for analyzing stepped-wedge cluster randomized trials (SW-CRTs). It controls for all time-invariant cluster-level confounders and has … Read the full article › The post Inclusion of unexposed clusters improves the precision of fixed effects analysis of stepped-wedge cluster randomized trials with binary and count outcomes was curated by information for practice. Full Article Open Access Journal Articles
anal Factors associated with household willingness to pay for Universal Health Coverage in Cameroon: a nationwide cross-sectional analysis By ifp.nyu.edu Published On :: Tue, 05 Nov 2024 07:59:38 +0000 Sustained financing for Universal Health Coverage (UHC) has been a concern for the Cameroon government. Household contributions have been considered as a financing mechanism, but this raises concerns on the wi… Read the full article › The post Factors associated with household willingness to pay for Universal Health Coverage in Cameroon: a nationwide cross-sectional analysis was curated by information for practice. Full Article Open Access Journal Articles
anal Staff Performance Analysis Engineer, Experienced Professionals, Cambridge, UK, Software Engineering By careers.peopleclick.com Published On :: Wednesday, October 14, 2020 8:07:02 AM EDT We are an Equal Opportunity Employer and do not discriminate against any employee or applicant for employment because of race, color, sex, age, national origin, religion, sexual orientation, gender identity, status as a veteran, and basis of disability or any other federal, state or local protected class. Are you highly inquisitive with a committed approach to improving performance? Do you want to make an impact on the future of Smartphone and Laptop computing? We are looking for experienced engineers with a strong understanding of computer architecture and performance analysis to investigate emerging use-cases such as AR and ML to help define future IP from Arm and our partners. About the role As a senior member of the engineering team within the Client Line of Business you will lead performance analysis investigations, producing data-led analysis and conclusions which help define requirements for future Client compute solutions. Client computing devices are expected to deliver incredible performance across an increasing range of diverse use cases including AAA quality gaming, compelling AR experiences and applications with deeply embedded AI and ML. You will use your knowledge of hardware and software to build a deep understanding of critical use cases. You will look at how workloads utilise available compute and memory resources, how advancements in SoC topologies, processor design and software will help improve user experience. Full Article
anal Software Engineer - Debug and Performance Analysis Tools, Experienced Professionals, Cambridge, UK, Software Engineering By careers.peopleclick.com Published On :: Wednesday, October 21, 2020 8:24:08 AM EDT We are looking for an enthusiastic software developer with understanding of Java or modern C++, to join the Arm Mobile Studio team.The role involves collaborating with highly motivated developers from different backgrounds, and customers throughout the world, to craft the next generation of our performance analysis tools for Arm CPUs and Mali GPUs. As part of this team, you would help create new features, maintain existing ones, and support the engineering infrastructure for build, test, and continuous integration. We also help to support both internal and external customers, and contribute to our developer documentation, developer website, and community forums.We are growing the team to help deliver features that support the full breadth of Arm's product portfolio. Our tools are used to optimize the latest smart cars, drones, mobile games, and machine learning applications, your ideas will make a difference and help to bring world-beating products to market. Full Article
anal Senior Software Engineer – HPC debug and analysis tools (Fixed Term Contract), Experienced Professionals, Warwick, UK, Software Engineering By careers.peopleclick.com Published On :: Tuesday, November 24, 2020 1:21:43 PM EST Please note this is a Fixed Term Contract ending Sept 2021 We are looking for a highly skilled, technically capable senior software engineer to join the team of Arm Forge at Warwick. You will be passionate about making a difference through building great quality products.As an experienced developer, you’ll have a methodical approach to debugging and performance analysis and understand how developers will use our tools to achieve their objectives. Working as part of a team of C++ software engineers based in Warwick you will help to develop the Arm Forge Debug and Profiling tools.Arm Forge is used by developers to increase software performance or fix software bugs from single Linux servers right up to the largest supercomputer on the planet. Our tools span a wide range of use cases; from C/C++/Python developers writing multithreaded server applications or ML and data analysis applications, to C/C++/Fortran/Python HPC developers scaling to millions of cores.To learn more about our group and the products please check https://developer.arm.com/hpc.Main DutiesWe are looking for a highly skilled and motivated senior software engineer who is passionate about producing quality valuable software to join our elite team based in Warwick.Responsible for developing quality functionality on schedule, including specification, design, development, documentation and test.Drive forward major features or improvements and increase quality into the product.Expected to integrate with existing ARM process and infrastructure where possible and use your experience to introduce new processes where required. Full Article
anal Graduate Linux Analyst, Graduates, Cambridge, UK, IT By careers.peopleclick.com Published On :: Friday, November 13, 2020 1:32:41 PM EST We are an Equal Opportunity Employer and do not discriminate against any employee or applicant for employment because of race, color, sex, age, national origin, religion, sexual orientation, gender identity, status as a veteran, and basis of disability or any other federal, state or local protected class.Our Graduate Linux Analyst will be responsible for follow-the-sun global operations and management of the Linux Platforms as well as project involvement.Working closely with team leads, team managers, project managers, and engineering teams across Global Infrastructure & Platforms (GI&P) infrastructure domains, the Graduate Linux Analyst will be a key contributor in maintaining various flavour of OS, Infrastructure services and hardware.You’ll need to bring a positive team player, enthusiastic, self-starter and flexible attitude in applying different techniques to help drive successful outcomes. You are also expected to bring fresh thinking and ideas, inspired by other successful programs you have part of. You should be an excellent communicator with the passion and resilience to get things done!What you will be accountable for:You will collaborate with technical leaders and contributors as you provide contributions to common goals. Additional responsibilities includes:• Responsible for maintenance and support of our Linux based servers on premise and in cloud• Maintain and configure various Infrastructure services such as Sendmail, Postfix, LDAP, HApxory, DNS/DHCP, and other services.• Maintain various server hardware such as Dell, HP and Fujitsu• Troubleshoot and fix hardware and software issues with speed and accuracy as new ServiceNow tickets comes in• Maintain documentation of the server infrastructure• Other delegated system administration duties Full Article
anal Analysis of Ohio Advanced Practice Registered Nurses’ Rate of Prescribing Naltrexone for Patients With Alcohol Use Disorder Since Elimination of the X-Waiver By ifp.nyu.edu Published On :: Mon, 04 Nov 2024 21:29:54 +0000 Journal of the American Psychiatric Nurses Association, Ahead of Print. Background:Alcohol use disorder (AUD) is common and deadly. Naltrexone is a treatment for AUD. Previous research examined factors that predict Ohio Advanced Practice Registered Nurses’ (APRNs) utilization of naltrexone to treat AUD. Inclusion criteria included APRNs’ endorsing receipt of the X-waiver, a designation indicating providers’ […] The post Analysis of Ohio Advanced Practice Registered Nurses’ Rate of Prescribing Naltrexone for Patients With Alcohol Use Disorder Since Elimination of the X-Waiver was curated by information for practice. Full Article Journal Article Abstracts
anal Disability Inclusion in Development Efforts: Analyzing the United States Agency for International Development’s Funding Solicitations for Evidence of Inclusive Practices By ifp.nyu.edu Published On :: Tue, 05 Nov 2024 02:28:36 +0000 Journal of Disability Policy Studies, Ahead of Print. In 1997, the United States Agency for International Development established a policy focused on including people with disabilities in its development efforts. For the past two decades, this initiative has been echoed globally, yet research on its effectiveness remains limited. This study revisits a previous 2015 analysis […] The post Disability Inclusion in Development Efforts: Analyzing the United States Agency for International Development’s Funding Solicitations for Evidence of Inclusive Practices was curated by information for practice. Full Article Journal Article Abstracts
anal 14th World Congress on Analytical & Bioanalytical Techniques By indianapublicmedia.org Published On :: 27 Nov 2024 14:00:00 GMT Boeing Avenue 2 Amsterdam Airport Schiphol, 1119 PB Schiphol-Rijk, Netherlands Wednesday, November 27, 2024, 9am – 5pm Analytical Techniques 2024's Organizing Committee invites all participants to attend 14th World Congress on Analytical and Bioanalytical Techniques (Analytical Techniques 2024) is scheduled during November 27-28, 2024 at Amsterdam, Netherlands. This Analytical techniques 2024 is based on the theme Challenges and Future Directions in Analytical Bioanalytical Techniques High-profile keynote speakers from around the globe, several concurrent oral and poster presentations, a forum for young researchers, and delegates to exchange ideas and discuss mass spectrometry and analytical techniques are all proud to be a part of Analytical Techniques 2024.The Analytical Techniques 2024 is focused on sessions covering nearly all mass spectrometry and analytical techniques ones such as mass spectrometry, applications of mass spectrometry, new approaches in mass spectrometry, mass spectrometry imaging, principles of mass spectrometry, mass spectrometry in proteomics, fragmentation in mass spectrometry, separation techniques, ionization techniques, analytical techniques, Chromatography, applications of chromatography, techniques of chromatography, hyphenated techniques, electrophoresis, analytical chemistry & instrumentation, analytical techniques in pharmacology, Pharmaceutical analysis, chemometrics and chemical analysis, thermal and surface analysis, mass spectrometry in environmental analysis, nuclear magnetic resonance(NMR) spectroscopy. Presenter: Conference Series Contact: Aimee Berry Age Range: All Ages Cost: $499 Ticket Phone: 2045861247 Ticket Web Link: analyticaltechniques.annualcongress.com… Communities: Martinsville Full Article 2024/11/27 (Wed)
anal FMI’ analyst view: ‘Ink Tranquillity: Both owners and consumers are paying attention to the food's safety and quality’ By www.retailtechnologyreview.com Published On :: The low migration inks market size is projected to be worth US$ 1.4 billion in 2023. The market is likely to surpass US$ 2.8 billion by 2033. It is expected to showcase growth at an impressive CAGR of 6.9% during the forecast period. Full Article Critical Issues Print and Label
anal Retailers and malls embrace facial recognition and video analytics for enhanced security and footfall analysis By www.retailtechnologyreview.com Published On :: Sat, 13 Nov 1520 17:17:45 -0001 In the recent 2-3 years, an increasing number of malls and retail chains have adopted real-time video analytics and facial recognition to enhance security, customer experience and footfall analysis.Some of these technologies are showcased this week at the NRF Protect Conference in Long Beach, California. Full Article Data Capture Exhibitions and Events Surveillance and Security
anal Analytical models representing X-ray form factors of ions By journals.iucr.org Published On :: 2024-01-01 Parameters in analytical models for X-ray form factors of ions f0(s), based on the inverse Mott–Bethe formula involving a variable number of Gaussians, are determined for a wide range of published data sets {s, f0(s)}. The models reproduce the calculated form-factor values close to what is expected from a uniform statistical distribution with limits determined by their precision. For different ions associated with the same atom, the number of Gaussians in the models decreases with increasing net positive charge. Full Article text
anal Automated selection of nanoparticle models for small-angle X-ray scattering data analysis using machine learning By journals.iucr.org Published On :: 2024-02-29 Small-angle X-ray scattering (SAXS) is widely used to analyze the shape and size of nanoparticles in solution. A multitude of models, describing the SAXS intensity resulting from nanoparticles of various shapes, have been developed by the scientific community and are used for data analysis. Choosing the optimal model is a crucial step in data analysis, which can be difficult and time-consuming, especially for non-expert users. An algorithm is proposed, based on machine learning, representation learning and SAXS-specific preprocessing methods, which instantly selects the nanoparticle model best suited to describe SAXS data. The different algorithms compared are trained and evaluated on a simulated database. This database includes 75 000 scattering spectra from nine nanoparticle models, and realistically simulates two distinct device configurations. It will be made freely available to serve as a basis of comparison for future work. Deploying a universal solution for automatic nanoparticle model selection is a challenge made more difficult by the diversity of SAXS instruments and their flexible settings. The poor transferability of classification rules learned on one device configuration to another is highlighted. It is shown that training on several device configurations enables the algorithm to be generalized, without degrading performance compared with configuration-specific training. Finally, the classification algorithm is evaluated on a real data set obtained by performing SAXS experiments on nanoparticles for each of the instrumental configurations, which have been characterized by transmission electron microscopy. This data set, although very limited, allows estimation of the transferability of the classification rules learned on simulated data to real data. Full Article text
anal Bond topology of chain, ribbon and tube silicates. Part II. Geometrical analysis of infinite 1D arrangements of (TO4)n− tetrahedra By journals.iucr.org Published On :: 2024-04-29 In Part I of this series, all topologically possible 1-periodic infinite graphs (chain graphs) representing chains of tetrahedra with up to 6–8 vertices (tetrahedra) per repeat unit were generated. This paper examines possible restraints on embedding these chain graphs into Euclidean space such that they are compatible with the metrics of chains of tetrahedra in observed crystal structures. Chain-silicate minerals with T = Si4+ (plus P5+, V5+, As5+, Al3+, Fe3+, B3+, Be2+, Zn2+ and Mg2+) have a grand nearest-neighbour 〈T–T〉 distance of 3.06±0.15 Å and a minimum T⋯T separation of 3.71 Å between non-nearest-neighbour tetrahedra, and in order for embedded chain graphs (called unit-distance graphs) to be possible atomic arrangements in crystals, they must conform to these metrics, a process termed equalization. It is shown that equalization of all acyclic chain graphs is possible in 2D and 3D, and that equalization of most cyclic chain graphs is possible in 3D but not necessarily in 2D. All unique ways in which non-isomorphic vertices may be moved are designated modes of geometric modification. If a mode (m) is applied to an equalized unit-distance graph such that a new geometrically distinct unit-distance graph is produced without changing the lengths of any edges, the mode is designated as valid (mv); if a new geometrically distinct unit-distance graph cannot be produced, the mode is invalid (mi). The parameters mv and mi are used to define ranges of rigidity of the unit-distance graphs, and are related to the edge-to-vertex ratio, e/n, of the parent chain graph. The program GraphT–T was developed to embed any chain graph into Euclidean space subject to the metric restraints on T–T and T⋯T. Embedding a selection of chain graphs with differing e/n ratios shows that the principal reason why many topologically possible chains cannot occur in crystal structures is due to violation of the requirement that T⋯T > 3.71 Å. Such a restraint becomes increasingly restrictive as e/n increases and indicates why chains with stoichiometry TO<2.5 do not occur in crystal structures. Full Article text
anal Preliminary X-ray diffraction and ligand-binding analyses of the N-terminal domain of hypothetical protein Rv1421 from Mycobacterium tuberculosis H37Rv By journals.iucr.org Published On :: 2024-06-27 Mycobacterium tuberculosis can reside and persist in deep tissues; latent tuberculosis can evade immune detection and has a unique mechanism to convert it into active disease through reactivation. M. tuberculosis Rv1421 (MtRv1421) is a hypothetical protein that has been proposed to be involved in nucleotide binding-related metabolism in cell-growth and cell-division processes. However, due to a lack of structural information, the detailed function of MtRv1421 remains unclear. In this study, a truncated N-terminal domain (NTD) of MtRv1421, which contains a Walker A/B-like motif, was purified and crystallized using PEG 400 as a precipitant. The crystal of MtRv1421-NTD diffracted to a resolution of 1.7 Å and was considered to belong to either the C-centered monoclinic space group C2 or the I-centered orthorhombic space group I222, with unit-cell parameters a = 124.01, b = 58.55, c = 84.87 Å, β = 133.12° or a = 58.53, b = 84.86, c = 90.52 Å, respectively. The asymmetric units of the C2 or I222 crystals contained two or one monomers, respectively. In terms of the binding ability of MtRv1421-NTD to various ligands, uridine diphosphate (UDP) and UDP-N-acetylglucosamine significantly increased the melting temperature of MtRv1421-NTD, which indicates structural stabilization through the binding of these ligands. Altogether, the results reveal that a UDP moiety may be required for the interaction of MtRv1421-NTD as a nucleotide-binding protein with its ligand. Full Article text
anal Multi-scale and time-resolved structure analysis of relaxor ferroelectric crystals under an electric field By journals.iucr.org Published On :: The electric field responses of the average and local lattice strains and polar nanoregions of relaxor ferroelectric PMN-30PT single crystals were revealed by multi-scale and time-resolved X-ray diffraction under DC and AC electric fields. Full Article text
anal AnACor2.0: a GPU-accelerated open-source software package for analytical absorption corrections in X-ray crystallography By journals.iucr.org Published On :: AnACor2.0 significantly accelerates the calculation of analytical absorption corrections in long-wavelength crystallography, achieving up to 175× speed improvements. This enhancement is achieved through innovative sampling techniques, bisection and gridding methods, and optimized CUDA implementations, ensuring efficient and accurate results. Full Article text
anal Real-time analysis of liquid-jet sample-delivery stability for an X-ray free-electron laser using machine vision By journals.iucr.org Published On :: This paper describes real-time statistical analysis of liquid jet images for SFX experiments at the European XFEL. This analysis forms one part of the automated jet re-alignment system for SFX experiments at the SPB/SFX instrument of European XFEL. Full Article text
anal Advanced EXAFS analysis techniques applied to the L-edges of the lanthanide oxides By journals.iucr.org Published On :: The L-edge EXAFS of the entire set of lanthanide oxides were collected and modeled, taking into consideration the aggregation of inequivalent absorbing sites, geometric parameterization of the crystal lattice and multielectron excitation removal. Full Article text
anal Multimodal reconstruction of TbCo thin-film structure with Bayesian analysis of polarized neutron reflectivity By journals.iucr.org Published On :: For the first time, a multimodal reconstruction of a magnetic thin-film structure has been found using polarised neutron reflectivity. This has been achieved by implementing the Bayesian approach in combination with error correction based on the maximum likelihood method and instrument function optimization. Full Article text
anal Effect of thickness and noise on angular correlation analysis from scanning electron nanobeam diffraction of disordered carbon By journals.iucr.org Published On :: The impact of sample thickness and experimental noise on angular correlation analysis from scanning electron nanobeam diffraction patterns of disordered carbon are investigated and analyzed regarding the interpretability of the analysis results. Full Article text
anal Crystal structure and Hirshfeld surface analysis of bis(benzoylacetonato)(ethanol)dioxidouranium(VI) By journals.iucr.org Published On :: In the complex, the ligand binds to the metal through an oxygen atom. The geometry of the seven-coordinate U atom is pentagonal bipyramidal, with the uranyl O atoms in apical positions. Full Article text
anal Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13 By journals.iucr.org Published On :: The crystal structure of a metabolite of the insecticide/acaricide etoxazole, designated R13 is presented along with a Hirshfeld surface analysis of intermolecular interactions present in the crystal structure. Full Article text
anal Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate By journals.iucr.org Published On :: Theoretical and experimental structural studies of the title compound were undertaken using X-ray and DFT methods. The interactions present in the crystal were analyzed using Hirshfeld surface and MEP surface analysis. Docking studies with a covid-19 main protease (PDB ID: 6LU7) as the target receptor indicate that the synthesized compound may be a potential candidate for pharmaceutical applications. Full Article text
anal Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-methoxyphenyl)picolinamide By journals.iucr.org Published On :: The molecular and crystal structure of N-(4-methoxyphenyl)picolinamide were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate various intermolecular interactions. Full Article text
anal AnACor2.0: a GPU-accelerated open-source software package for analytical absorption corrections in X-ray crystallography By journals.iucr.org Published On :: 2024-11-04 Analytical absorption corrections are employed in scaling diffraction data for highly absorbing samples, such as those used in long-wavelength crystallography, where empirical corrections pose a challenge. AnACor2.0 is an accelerated software package developed to calculate analytical absorption corrections. It accomplishes this by ray-tracing the paths of diffracted X-rays through a voxelized 3D model of the sample. Due to the computationally intensive nature of ray-tracing, the calculation of analytical absorption corrections for a given sample can be time consuming. Three experimental datasets (insulin at λ = 3.10 Å, thermolysin at λ = 3.53 Å and thaumatin at λ = 4.13 Å) were processed to investigate the effectiveness of the accelerated methods in AnACor2.0. These methods demonstrated a maximum reduction in execution time of up to 175× compared with previous methods. As a result, the absorption factor calculation for the insulin dataset can now be completed in less than 10 s. These acceleration methods combine sampling, which evaluates subsets of crystal voxels, with modifications to standard ray-tracing. The bisection method is used to find path lengths, reducing the complexity from O(n) to O(log2 n). The gridding method involves calculating a regular grid of diffraction paths and using interpolation to find an absorption correction for a specific reflection. Additionally, optimized and specifically designed CUDA implementations for NVIDIA GPUs are utilized to enhance performance. Evaluation of these methods using simulated and real datasets demonstrates that systematic sampling of the 3D model provides consistently accurate results with minimal variance across different sampling ratios. The mean difference of absorption factors from the full calculation (without sampling) is at most 2%. Additionally, the anomalous peak heights of sulfur atoms in the Fourier map show a mean difference of only 1% compared with the full calculation. This research refines and accelerates the process of analytical absorption corrections, introducing innovative sampling and computational techniques that significantly enhance efficiency while maintaining accurate results. Full Article text
anal Multi-scale and time-resolved structure analysis of relaxor ferroelectric crystals under an electric field By journals.iucr.org Published On :: 2024-10-29 Lead-based relaxor ferroelectrics exhibit giant piezoelectric properties owing to their heterogeneous structures. The average and local structures measured by single-crystal X-ray diffraction under DC and AC electric fields are reviewed in this article. The position-dependent local lattice strain and the distribution of polar nanodomains and nanoregions show strong electric field dependence, which contributes to the giant piezoelectric properties. Full Article text
anal Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate By journals.iucr.org Published On :: 2024-11-08 In the title compound, C8H9BrN2O2, the C—O—C—C torsion angle between isonicotine and the ethyl group is 180.0 (2)°. Intramolecular N—H...O and C—H...O interactions consolidate the molecular structure. In the crystal, N—H...N interaction form S(5) zigzag chains along [010]. The most significant contributions to the Hirshfeld surface arise from H...H (33.2%), Br...H/H...Br (20.9%), O...H/H...O (11.2%), C...H/H...C (11.1%) and N...H/H...N (10%) contacts. The topology of the three-dimensional energy frameworks was generated using the B3LYP/6–31 G(d,p) model to calculate the total interaction energy. The net interaction energies for the title compound are Eele = 59.2 kJ mol−1, Epol = 15.5 kJ mol−1, Edis = 140.3 kJ mol−1 and Erep = 107.2 kJ mol−1 with a total interaction energy Etot of 128.8 kJ mol−1. The molecular structure was optimized by density functional theory (DFT) at the B3LYP/6–311+G(d,p) level and the theoretical and experimentally obtained parameters were compared. The frontier molecular orbitals HOMO and LUMO were generated, giving an energy gap ΔE of 4.0931 eV. The MEP was generated to identify active sites in the molecule and molecular docking studies carried out with the title compound (ligand) and the covid-19 main protease PDB ID: 6LU7, revealing a moderate binding affinity of −5.4 kcal mol−1. Full Article text
anal Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13 By journals.iucr.org Published On :: 2024-11-08 The etoxazole metabolite R13, systematic name 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole (C21H21F2NO2), results from the oxidation of etoxazole, a chitin synthesis inhibitor belonging to the oxazoline class, widely used as an insecticide/acaricide since 1998. The structure of R13 features a central oxazole ring with attached 2,6-difluorophenyl and 4-t-butyl-2-ethoxyphenyl moieties. The overall conformation gives dihedral angles between these rings and the oxazole of 24.91 (5)° (with difluorophenyl) and 15.30 (6)° (with t-butyl-ethoxyphenyl), indicating an overall deviation from planarity. Additionally, torsion angles of the ethoxy and t-butyl groups define the orientation of these substituents relative to their benzene ring. In the crystal packing, no significant hydrogen bonds are present, but a Hirshfeld surface analysis highlights weak intermolecular contacts leading to π–π-stacked dimers linked by weak C—H...N contacts. The packing analysis confirms that most intermolecular interactions involve hydrogen atoms. Full Article text
anal Development of dual-beamline photoelectron momentum microscopy for valence orbital analysis By journals.iucr.org Published On :: 2024-04-15 The soft X-ray photoelectron momentum microscopy (PMM) experimental station at the UVSOR Synchrotron Facility has been recently upgraded by additionally guiding vacuum ultraviolet (VUV) light in a normal-incidence configuration. PMM offers a very powerful tool for comprehensive electronic structure analyses in real and momentum spaces. In this work, a VUV beam with variable polarization in the normal-incidence geometry was obtained at the same sample position as the soft X-ray beam from BL6U by branching the VUV beamline BL7U. The valence electronic structure of the Au(111) surface was measured using horizontal and vertical linearly polarized (s-polarized) light excitations from BL7U in addition to horizontal linearly polarized (p-polarized) light excitations from BL6U. Such highly symmetric photoemission geometry with normal incidence offers direct access to atomic orbital information via photon polarization-dependent transition-matrix-element analysis. Full Article text
anal Wavefront analysis and phase correctors design using SHADOW By journals.iucr.org Published On :: 2024-04-23 Knife-edge imaging is a successful method for determining the wavefront distortion of focusing optics such as Kirkpatrick–Baez mirrors or compound refractive lenses. In this study, the wavefront error of an imperfect elliptical mirror is predicted by developing a knife-edge program using the SHADOW/OASYS platform. It is shown that the focusing optics can be aligned perfectly by minimizing the parabolic and cubic coefficients of the wavefront error. The residual wavefront error provides precise information about the figure/height errors of the focusing optics suggesting it as an accurate method for in situ optical metrology. A Python program is developed to design a customized wavefront refractive corrector to minimize the residual wavefront error. Uniform beam at and out of focus and higher peak intensity are achieved by the wavefront correction in comparison with ideal focusing. The developed code provides a quick way for wavefront error analysis and corrector design for non-ideal optics especially for the new-generation diffraction-limited sources, and saves considerable experimental time and effort. Full Article text
anal PEPICO analysis of catalytic reactor effluents towards quantitative isomer discrimination: DME conversion over a ZSM-5 zeolite By journals.iucr.org Published On :: 2024-06-25 The methanol-to-hydrocarbons (MTH) process involves the conversion of methanol, a C1 feedstock that can be produced from green sources, into hydrocarbons using shape-selective microporous acidic catalysts – zeolite and zeotypes. This reaction yields a complex mixture of species, some of which are highly reactive and/or present in several isomeric forms, posing significant challenges for effluent analysis. Conventional gas-phase chromatography (GC) is typically employed for the analysis of reaction products in laboratory flow reactors. However, GC is not suitable for the detection of highly reactive intermediates such as ketene or formaldehyde and is not suitable for kinetic studies under well defined low pressure conditions. Photoelectron–photoion coincidence (PEPICO) spectroscopy has emerged as a powerful analytical tool for unraveling complex compositions of catalytic effluents, but its availability is limited to a handful of facilities worldwide. Herein, PEPICO analysis of catalytic reactor effluents has been implemented at the FinEstBeAMS beamline of MAX IV Laboratory. The conversion of dimethyl ether (DME) on a zeolite catalyst (ZSM-5-MFI27) is used as a prototypical model reaction producing a wide distribution of hydrocarbon products. Since in zeolites methanol is quickly equilibrated with DME, this reaction can be used to probe vast sub-networks of the full MTH process, while eliminating or at least slowing down methanol-induced secondary reactions and catalyst deactivation. Quantitative discrimination of xylene isomers in the effluent stream is achieved by deconvoluting the coincidence photoelectron spectra. Full Article text
anal MuscleX: data analysis software for fiber diffraction patterns from muscle By journals.iucr.org Published On :: 2024-07-30 MuscleX is an integrated, open-source computer software suite for data reduction of X-ray fiber diffraction patterns from striated muscle and other fibrous systems. It is written in Python and runs on Linux, Microsoft Windows or macOS. Most modules can be run either from a graphical user interface or in a `headless mode' from the command line, suitable for incorporation into beamline control systems. Here, we provide an overview of the general structure of the MuscleX software package and describe the specific features of the individual modules as well as examples of applications. Full Article text