Microsoft Academic is on the verge of becoming a bibliometric superpower

Last year, the new Microsoft Academic service was launched. Sven E. Hug and Martin P. Brändle look at how it compares with more established competitors such as Google Scholar, Scopus, and Web of Science. While there are reservations about the availability of instructions for novice users, Microsoft Academic has impressive semantic search functionality, broad coverage, structured and rich metadata, and solid citation analysis features. Moreover, accessing raw data is relatively cheap. Given these benefits and its fast pace of development, Microsoft Academic is on the verge of becoming a bibliometric superpower

Resource description framework technologies in chemistry

ISSN:1758-294

Dietary protein safety and resistance exercise: what do we really know?

Resistance trainers continue to receive mixed messages about the safety of purposely seeking ample dietary protein in their quest for stimulating protein synthesis, improving performance, or maintaining health. Despite protein's lay popularity and the routinely high intakes exhibited by strength athletes, liberal and purposeful protein consumption is often maligned by "experts". University textbooks, instructors, and various forms of literature from personal training groups and athletic organizations continue to use dissuasive language surrounding dietary protein. Due to the widely known health benefits of dietary protein and a growing body of evidence on its safety profile, this is unfortunate. In response, researchers have critiqued unfounded educational messages. As a recent summarizing example, the International Society of Sports Nutrition (ISSN) Position Stand: Protein and Exercise reviewed general literature on renal and bone health. The concluding remark that "Concerns that protein intake within this range [1.4 – 2.0 g/kg body weight per day] is unhealthy are unfounded in healthy, exercising individuals." was based largely upon data from non-athletes due to "a lack of scientific evidence". Future studies were deemed necessary. This assessment is not unique in the scientific literature. Investigators continue to cite controversy, debate, and the lack of direct evidence that allows it. This review discusses the few existing safety studies done specific to athletes and calls for protein research specific to resistance trainers. Population-specific, long term data will be necessary for effective education in dietetics textbooks and from sports governing bodies

A robust binary supramolecular organic framework (SOF) with high CO2 adsorption and selectivity

A robust binary hydrogen-bonded supramolecular organic framework (SOF-7) has been synthesized by solvothermal reaction of 1,4-bis-(4-(3,5-dicyano-2,6 dipyridyl)dihydropyridyl)benzene (1) and 5,5’-bis-(azanediyl)-oxalyl-diisophthalic acid (2). Single crystal X-ray diffraction analysis shows that SOF-7 comprises 2 and 1,4-bis-(4-(3,5-dicyano-2,6-dipyridyl)pyridyl)benzene (3), the latter formed in situ from the oxidative dehydrogenation of 1. SOF-7 shows a three-dimensional four-fold interpenetrat-ed structure with complementary O−H···N hydrogen bonds to form channels that are decorated with cyano- and amide-groups. SOF-7 exhibits excellent thermal stability and sol-vent and moisture durability, as well as permanent porosity. The activated desolvated material SOF-7a shows high CO2 sorption capacity and selectivity compared with other po-rous organic materials assembled solely through hydrogen bonding

The quantum chemical search for novel materials and the issue of data processing: The InfoMol project

In the search for novel materials, quantum chemical modeling and simulation has taken an important role. Molecular properties are computed on the basis of first-principles methods and screened against pre-defined criteria. Alternatively, the results of these computations are used as source data to enhance the predictions of data-centric models. Whichever modeling strategy is being applied, data-intense steps are involved in the process. One key bottleneck in this regard is the lack of availability of machine-readable output for virtually all quantum chemistry codes. The results of computations need to be extracted manually or using scripts and parsers, instead of directly being written out in machine-readable format to be imported into a database for archival, analysis and exchange. We present two solutions implemented in two selected examples, the TURBOMOLE and PSI4 program packages. Next to the standard output, both codes generate Extensible Markup Language (XML) output files, but in two different ways. The generation of machine-readable output in a structured format can easily be implemented, and, as long as the data can be transformed, the choice of data format is secondary. The concept is illustrated for two different use cases from method benchmarking and drug design. A third illustration addresses the definition of a data processing and exchange protocol for screening libraries of light-harvesting compounds

Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules

In this work we describe a highly automated procedure ('workflow') for the analysis of electronic and molecular structure data obtained from quantum chemical computations. The data generated as part of this workflow are archived in an XML/CML database. These data are processed by means of statistical analysis. This production and analysis machinery is applied towards the interference of dependencies between the electron delocalization and the properties of functionalized linearly ?-conjugated compounds. This information is the source for the generation of rules or knowledge applicable in the rational design of functional materials