HDX Workbench: Software for the Analysis of H/D Exchange MS Data

Hydrogen/deuterium exchange mass spectrometry (HDX-MS) is an established method for the interrogation of protein conformation and dynamics. While the data analysis challenge of HDX-MS has been addressed by a number of software packages, new computational tools are needed to keep pace with the improved methods and throughput of this technique. To address these needs, we report an integrated desktop program titled HDX Workbench, which facilitates automation, management, visualization, and statistical cross-comparison of large HDX data sets. Using the software, validated data analysis can be achieved at the rate of generation. The application is available at the project home page http://hdx.florida.scripps.edu .     

Towards Integrated Facility-Wide Data Acquisition and Analysis at NSLS-II

The National Synchrotron Light Source II (NSLS-II) is the newest, highly optimized third-generation synchrotron facility in the world. NSLS-II accommodates a wide range of scientific research, from materials and energy science to biological applications, which take advantage of its unprecedented brightness, photon flux, and beam stability in infrared, soft and hard X-rays. New X-ray facilities like NSLS-II provide brighter beams than their predecessors, and new X-ray detectors have been built to take advantage of those higher-intensity beams. As a result, acquisition rates and detector sizes have dramatically increased. Both the raw volume of data to process and the metadata to organize it present new challenges. The technology to acquire, manage, and make full scientific use of this data is just emerging.     

Transformation of Imine Cages into Hydrocarbon Cages

In contrast to organic cages which are formed by exploiting dynamic covalent chemistry, such as boronic ester cages, imine cages, or disulfide cages, those with a fully carbonaceous backbone are rarer. With the exception of alkyne metathesis based approaches, the vast majority of hydrocarbon cages need to be synthesized by kinetically controlled bond formation. This strategy implies a multiple step synthesis and no correction mechanism in the final macrocyclization step, both of which are responsible for low overall yields. Whereas for smaller cages the intrinsic drawbacks are not always obvious, larger cages are seldom synthesized in yields beyond a few tenths of a percent. Presented herein is a three‐step method to convert imine cages into hydrocarbon cages. The method has been successfully applied to even larger structures such as derivatives of C₇₂H₇₂ , an unknown cage suggested by Fritz Vögtle more than 20 years ago.     

Texture formation in polycrystalline diamond vapour growth under the influence of a pulsed supersonic beam

Polycrystalline diamond film deposition is studied under the influence of a pulsed supersonic beam. The beam is formed by a high-pressure value which is used as gas inlet in an otherwise conventional hot-filament reactor. The growth rate of the films as well as the typical size of the microcrystallites are independent of the stagnation pressure behind the nozzle of the valve as long as the background pressure and the gas flow through the chamber are kept constant. In contrast, a drastic change in texture formation is found.     

Pure nuclear reflexes and combined hyperfine interactions in YIG

Mössbauer spectra of oriented YIG single crystals were taken and the numerical analysis using the transmission integral yielded a consistent set of hyperfine interaction parameters. They are in good agreement with theoretical values obtained by MO-calculations which included clusters up to 62 ions. Finally pure nuclear reflexes are predicted for single crystals and two theoretical spectra are given.Dedicated to U. Gonser on his 60. birthday