Over the past decade, ptychography has been proven to be a robust tool for non-destructive high-resolution quantitative electron, X-ray and optical microscopy. It allows for quantitative reconstruction of the specimen's transmissivity, as well as recovery of the illuminating wavefront. Additionally, various algorithms have been developed to account for systematic errors and improved convergence. With fast ptychographic microscopes and more advanced algorithms, both the complexity of the reconstruction task and the data volume increase significantly. PtychoShelves is a software package which combines high-level modularity for easy and fast changes to the data-processing pipeline, and high-performance computing on CPUs and GPUs.

BEATRIX, is a new tool for performing data analysis of energy-resolved neutron-imaging experiments involving intense fitting procedures of multi-channel spectra. The use of BEATRIX is illustrated for a test specimen, providing spatially resolved 2D maps for residual strains and Bragg edge heights.

The sasPDF method, an extension of the atomic pair distribution function (PDF) analysis to the small-angle scattering (SAS) regime, is presented. The method is applied to characterize the structure of nanoparticle assemblies with different levels of structural order.

SVAT4 is a computer program for interactive visualization of three-dimensional crystal structures. A wide range of functions are available for structural analysis.

A portable small-angle X-ray scattering instrument with geometrical dimensions suitable for installation at the D22 instrument was designed and constructed for simultaneous small-angle X-ray and neutron scattering experiments at ILL.

EDDIDAT is a program that provides a graphical user interface (GUI) for the evaluation of energy-dispersive X-ray diffraction data with the focus on the depth-resolved residual stress analysis.

A detailed theoretical and experimental comparison of dark-field electron holography (DFEH) and high-resolution X-ray diffraction (HRXRD) is performed. Both techniques are being applied to measure elastic strain in an array of transistors and the role of the geometric phase is emphasized.

The whole-genome analysis of two Tasmanian devils—one that died of a new contagious cancer known as Devil Facial Tumor Disease (DFTD) and one healthy animal—is at the center of a new management strategy to help prevent the extinction of this species.

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The Life and Morals of Jesus of Nazareth, more commonly known as the Jefferson bible, is a volume created by Thomas Jefferson containing passages he […]

The post Unlocking the mysteries of Jefferson’s bible with high-tech analysis and microscopic testing appeared first on Smithsonian Insider.

Douglas Owsley, the division head for physical anthropology at the Smithsonian’s National Museum of Natural History, presented today a forensic analysis of 17th-century human remains […]

The post Forensic analysis of 17th-century human remains at Jamestown, Va., reveals evidence of survival cannibalism appeared first on Smithsonian Insider.

A research team from the Smithsonian and Arizona State University have developed a new, non-destructive method using spectroscopic analysis to help unravel the complex chemistry […]

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Studies show that on average, the weight of cremated remains for men is about 7.13 pounds (plus or minus 1.2 pounds) and for women, 4.9 […]

The post Hi-Tech Analysis Cracks Curious Case of Contaminated Cremains appeared first on Smithsonian Insider.

A global analysis raises the minimum estimated number of tropical tree species to at least 40,000–53,000 worldwide in a paper appearing in Proceedings of the […]

The post Analysis: Many tropical tree species have yet to be discovered appeared first on Smithsonian Insider.

In the structure of the title salt, second-order Jahn–Teller distortion of the coordination octa­hedra around V ions is reflected by coexistence of short V—O bonds and trans-positioned long V—F bonds, with four equatorial V—F distances being inter­mediate in magnitude. Hydrogen bonding of the anions is restricted to F-atom acceptors only, with particularly strong N–H⋯F inter­actions [N⋯F = 2.5072 (15) Å] established by axial and cis-positioned equatorial F atoms.

The asymmetric unit of the title compound contains two independent mol­ecules, consisting of perimidine and phenol units, which are linked through an N—H⋯O hydrogen bond. Intra­molecular O—H⋯N hydrogen bonds are observed in both independent mol­ecules.

The title compound, 1-(2,5-di­meth­oxy­phen­yl)-2,2,6,6-tetra­methyl­piperidine, was synthesized as a side-product during the synthesis of the inter­mediate, methyl 3,6-dimeth­oxy-2-(2-meth­oxy-2-oxoeth­yl)benzoate, necessary for the total synthesis of the isocoumarin 5,8-dimeth­oxy-3-methyl-1H-isochromen-1-one.

The title compound exhibits exceptionally weak inter­molecular C—H⋯π hydrogen bonding of the ethynyl groups, with the corresponding H⋯π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding compliments distal contacts of the CH (aliphatic)⋯π type [H⋯π = 3.12 (2)–3.14 (2) Å] to sustain supra­molecular layers.

The dihedral angle between the two aromatic rings of the title compound is 64.12 (14)°. The crystal structure is stabilized by a short Cl⋯H contact, C—Cl⋯π and van der Waals inter­actions.

The title complex, Cu(L)2 or [Cu(C15HF10O2)2], comprising one copper ion and two fully fluorinated ligands (L−), was crystallized with 3,4-ethyl­ene­dioxy­thio­phene (EDOT, C6H6O2S) as a guest mol­ecule to give in a di­chloro­methane solution a unique co-crystal, Cu(L)2·3C6H6O2S.

The structural and nonlinear optical properties of a new anilinium hybrid crystal of chemical formula (C6H7NCl+·NO3−)3 have been investigated. The crystal structure was determined from single-crystal X-ray diffraction measurements performed at a temperature of 100 K which show that the compound crystallizes in a noncentrosymmetric space group (Pna21). The structural analysis was coupled with Hirshfeld surface analysis to evaluate the contribution of the different intermolecular interactions to the formation of supramolecular assemblies in the solid state that exhibit nonlinear optical features. This analysis reveals that the studied compound is characterized by a three-dimensional network of hydrogen bonds and the main contributions are provided by the O...H, C...H, H...H and Cl...H interactions, which alone represent ∼85% of the total contributions to the Hirshfeld surfaces. It is noteworthy that the halogen...H contributions are quite comparable with those of the H...H contacts. The nonlinear optical properties were investigated by nonlinear diffuse femtosecond-pulse reflectometry and the obtained results were compared with those of the reference material LiNbO3. The hybrid crystals exhibit notable second (SHG) and third (THG) harmonic generation which confirms its polarity is generated by the different intermolecular interactions. These measurements also highlight that the THG signal of the new anilinium compound normalized to its SHG counterpart is more pronounced than for LiNbO3.

In the title compound, C16H14Cl2FN3, the dihedral angle between the two aromatic rings is 64.12 (14)°. The crystal structure is stabilized by a short Cl...H contact, C—Cl...π and van der Waals interactions. The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H...H (33.3%), Cl...H/H...Cl (22.9%) and C...H/H...C (15.5%) interactions are the most important contributors towards the crystal packing.

The title compound, C14H16, exhibits exceptionally weak intermolecular C—H...π hydrogen bonding of the ethynyl groups, with the corresponding H...π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)...π type [H...π = 3.12 (2)–3.14 (2) Å] to sustain supramolecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C...H/H...C contacts to the crystal packing (24.6%) and a major contribution from H...H contacts accounting 74.9% to the entire surface.

The asymmetric unit of the title compound, C17H14N2O, contains two independent molecules each consisting of perimidine and phenol units. The tricyclic perimidine units contain naphthalene ring systems and non-planar C4N2 rings adopting envelope conformations with the C atoms of the NCN groups hinged by 44.11 (7) and 48.50 (6)° with respect to the best planes of the other five atoms. Intramolecular O—H...N hydrogen bonds may help to consolidate the molecular conformations. The two independent molecules are linked through an N—H...O hydrogen bond. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (52.9%) and H...C/C...H (39.5%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

In the title compound, C17H27NO2, the piperidine ring has a chair conformation and is positioned normal to the benzene ring. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming chains propagating along the c-axis direction.

In the structure of the title salt, (C7H12N6)[VOF5], second-order Jahn–Teller distortion of the coordination octahedra around V ions is reflected by coexistence of short V—O bonds [1.5767 (12) Å] and trans-positioned long V—F bonds [2.0981 (9) Å], with four equatorial V—F distances being intermediate in magnitude [1.7977 (9)–1.8913 (9) Å]. Hydrogen bonding of the anions is restricted to F-atom acceptors only, with particularly strong N–H...F interactions [N...F = 2.5072 (15) Å] established by axial and cis-positioned equatorial F atoms. Hirshfeld surface analysis indicates that the most important interactions are overwhelmingly H...F/F...H, accounting for 74.4 and 36.8% of the contacts for the individual anions and cations, respectively. Weak CH...F and CH...N bonds are essential for generation of three-dimensional structure.

A Landau theory for the wurtzite-based heterovalent ternary semiconductor ZnSnN2 is developed and a first-order reconstructive phase transition is proposed as the cause of observed crystal structure disorder. The model infers that the phase transition is paraelectric to antiferroelectric.

Using mineralogical data, it is demonstrated that chemical simplicity measured as an amount of Shannon information per atom on average corresponds to higher symmetry measured as an order of the point group of a mineral, which provides a modern formulation of the Fedorov–Groth law.

The analysis used by federal agencies to set standards for fuel economy and greenhouse gas emissions for new U.S. light-duty vehicles -- passenger cars and light trucks -- from 2017 to 2025 was thorough and of high caliber overall, says a new report from the National Research Council.

To ensure the Comprehensive Everglades Restoration Plan (CERP) is responsive to changing environmental conditions like climate change and sea-level rise, as well as to changes in water management, a new report by the National Academies of Sciences, Engineering, and Medicine calls for a re-examination of the program’s original restoration goals and recommends a forward-looking, systemwide analysis of Everglades restoration outcomes across a range of scenarios.

The global production, trade and use of goods and services has a significant impact on the environment — and rates of consumption are rising. A new study combines two assessment methods to quantify the impact of European trade on the environment. It finds that, overall, the EU was a net importer of environmental impact from 2000 to 2010, that machinery, equipment and vehicles contributed most to the EU’s export impacts and that the EU’s trade balance (import impact minus export impact) is increasing over time. The two assessment methods complement one another well and could form the basis for future country or region-wide studies, suggest the researchers, by enabling a detailed analysis of individual steps within a product’s trade flow, while also providing a larger picture of the overall process.

Using archival documents, a new report published online by JAMA Internal Medicine examines the sugar industry's role in coronary heart disease research and suggests the industry sponsored research to influence the scientific debate to cast doubt on the hazards of sugar and to promote dietary fat as the culprit in heart disease.

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Risk analysis and technology assessment (RATA) involves assessing the possible human, environmental and societal risks of a novel technology at various stages of the development process. However, best practices for RATA’s successful incorporation into large-scale research programmes are still in development. In a recent study, researchers present a case study of their efforts to bring RATA into practice within a large Dutch nanotechnology consortium. By outlining the procedures and products they developed and reflecting on their experiences, the researchers provide valuable insights for the future integration of RATA in technology development projects. The findings are relevant to stakeholders with an interest in supporting the design of key enabling technologies, including governmental agencies and industrial partners.

New research identifies important influences on the energy and environmental performance of biofuels made from agricultural crops. Type of land use change, type of biofuel crop and the by-products from the conversion process all influence performance.

A study has evaluated three types of media campaign conducted by a large UK supermarket to encourage shoppers to reduce their food waste. These used social media, an e-newsletter and a print/digital magazine, respectively. Although they all appeared to lead to reductions in food waste to some extent, similar behavioural changes were also seen for customers who had not participated in any of the campaigns.

A new study provides clues as to which innovative low-carbon technologies will successfully get onto the market quickly. The historical analysis of 16 energy technologies — from steam engines to wind power — found that the average length of a product’s ‘formative phase’ is 22 years. This important period of innovation in a technology’s development is shorter for products which do not need extensive new infrastructure or changes to user behaviour. The findings could help policymakers identify new technologies that can be deployed more rapidly to meet short-term environmental targets.

Reluctance to use cost-benefit analysis (CBA) in environmental decision making in Germany stems from a preference for traditional approaches and a fear that it leads to loss of influence. This is suggested by new research based on interviews with those responsible for water policy management.

Improving the efficiency of industries and products has not led to overall reductions in the consumption of goods and services, a new study has found. The research looked at the historical relationship between efficiency improvements and resource consumption across 10 different activities, including electricity generation and passenger air travel. However, shorter decade-long periods, where efficiency improvements outpaced resource consumption, suggested that legislation and price pressures could be effective at reducing resource consumption.

A large proportion of ships are recycled on the beaches of developing countries in Asia. This study considered shipbreaking in Bangladesh, using critical scenario analysis to explore different futures for the industry and its workers. The paper suggests that a radical shift in socioeconomic and political structures is needed to enable environmentally sound practices while retaining employment opportunities for local people.

According to a recent study, flood risk management projects should be economically evaluated in terms of their efficiency, i.e. the sum of the costs and benefits of a project over its lifetime. This would capture more fully the value of non-structural measures, such as warning and evacuation systems, that are better in terms of effectiveness related to hydrological protection standards.

The insurance firm is looking at ways to expand the business, improve claim processing by going deeper into machine learning and neural networks.

Social and economic aspects should be considered alongside environmental issues when valuing benefits provided by ecosystems and biodiversity. A recently published study outlines the use of multi-criteria assessment methods for valuation that simultaneously take into account a wide variety of economic, social and environmental decision criteria.

Adapted habitat equivalency analysis (HEA) may help decision makers select projects to restore damaged ecosystems under a limited budget. HEA, used to assess damages to natural resources, can help to clarify objectives and compare trade-offs between projects to choose the most cost-effective among them, according to this study’s authors.

Stakeholder support is essential to the success of environmental policies. A recent study has identified stakeholders that can promote biodiversity in European agricultural landscapes. The researchers found farmers were the most influential group of stakeholders, as they make the final decisions on land use. In turn, farmers are influenced in their decisions by a number of actors whose influence is perceived differently on a local and regional level.

Research into reuse of domestic 'greywater' (non-toilet wastewater) has found that typical treatment systems can significantly reduce overall water consumption. However, non-biodegradable micropollutants will continue to reach municipal wastewater treatment plants (WWTPs), unless a new disposal route is found for the greywater treatment sludge.

The EU would not be breaking World Trade Organization (WTO) rules if it chose to extend REACH’s authorisation scheme on substances of very high concern (SVHC) to products imported to Europe, a recent legal analysis concludes. At present, the scheme — which is effectively a ban on SVHC, with some exceptions — applies only to products made within the European Economic Area (EEA).

Researchers in Spain have analysed waste water to calculate levels of exposure to phthalates in individuals. The calculations showed that levels of four types of phthalate exceeded safe daily limits in some of the sites studied, with levels of exposure in children being of particular concern. Using the results of waste-water analysis in this way can identify areas where action may need to be taken to lower exposure.

A team of investigators has examined the effects of air pollution on human health using the databases of earlier studies from Europe, the United States and Canada. They concluded that PM₁₀ and ozone are associated with an increase in mortality. Different modelling approaches do not significantly affect the results.

Research from the UK and the Netherlands suggests that applying a new risk analysis approach for GM food products could improve the chances of the products being accepted by the public. The approach considers benefits as well as risks.

High-throughput ‘omics’ technologies, which allow exact and synchronised study of thousands of DNA, RNA, proteins and other molecules, are rapidly becoming more advanced and affordable. As these technologies develop, it is becoming quicker, easier and more affordable to generate unprecedented amounts of biological data, much of which could usefully inform environmental management. So far, however, the application of omics information in environmental management has failed to keep pace with the rapid development of omics-based research, meaning there is untapped potential. A recent study highlights the value of bringing omics information into environmental management and outlines practical ways in which omics can contribute to the risk assessment and management of chemicals.