(1S)‐1‐Phenylethanaminium 4‐{[(1S,2S)‐1‐hydroxy‐2,3‐dihydro‐1H,1′H‐[2,2′‐biinden]‐2‐yl]methyl}benzoate

The title molecular salt, C₈H₁₂N⁺·C₂₆H₂₁O₃⁻, contains a dimeric indane pharmacophore that demonstrates potent anti‐inflammatory activity. The indane group of the anion exhibits some disorder about the α‐C atom, which appears common to many structures containing this group. A model to account for the slight disorder was attempted, but this was deemed unsuccessful because applying bond‐length constraints to all the bonds about the α‐C atom led to instability in the refinement. The absolute configuration was determined crystallographically as S,S,S by anomalous dispersion methods with reference to both the Flack parameter and Bayesian statistics on Bijvoet differences. The configuration was also determined by an a priori knowledge of the absolute configuration of the (1S)‐1‐phenylethanaminium counter‐ion. The molecules pack in the crystal structure to form an infinite two‐dimensional hydrogen‐bond network in the (100) plane of the unit cell.     

High resolution laser excitation spectroscopy of the B2E-X2A1 transitions of calcium and strontium monoborohydride

High resolution spectra of the B2E-X2A1 transitions of CaBH4 and SrBH4 have been recorded using laser excitation spectroscopy in a laser ablation/molecular jet source. Because of rotational cooling in the molecular jet and nuclear spin statistics, transitions arising from only the K'=1<--K"=0, K'=2<--K"=1, and K'=0<--K"=1 subbands have been observed. For each molecule, an analysis of the data using 2E and 2A1 symmetric top Hamiltonians yielded rotational, spin-orbit, and spin-rotation parameters for the observed states. For both molecules the rotational constants compare well with those calculated for a tridentate borohydride structure. A large reduction in the spin-orbit splitting and in the metal-ligand separation for each molecule indicates an increase in the amount of d atomic orbital character in the first excited 2E states of the monoborohydrides as compared to the monomethyl derivatives. For each molecule no evidence of internal rotation of the BH4- ligand was found. A change in the magnitude and sign of the spin-rotation constant epsilon1 confirms an energy reordering of the first excited 2E and 2A1 states in both CaBH4 and SrBH4 as compared to CaCH3 and SrCH3. The data also suggest that the B2E1/2 rotational energy levels of CaBH4 may be perturbed by a vibronic component of the A2A1 state.     

Comparison of topological, shape, and docking methods in virtual screening

Virtual screening benchmarking studies were carried out on 11 targets to evaluate the performance of three commonly used approaches: 2D ligand similarity (Daylight, TOPOSIM), 3D ligand similarity (SQW, ROCS), and protein structure-based docking (FLOG, FRED, Glide). Active and decoy compound sets were assembled from both the MDDR and the Merck compound databases. Averaged over multiple targets, ligand-based methods outperformed docking algorithms. This was true for 3D ligand-based methods only when chemical typing was included. Using mean enrichment factor as a performance metric, Glide appears to be the best docking method among the three with FRED a close second. Results for all virtual screening methods are database dependent and can vary greatly for particular targets.     

Analysis of pesticide residues in fruits, vegetables, and milk by gas chromatography/tandem mass spectrometry.

A method for detection, quantitation, and confirmation of more than 100 pesticides by gas chromatography (GC) with ion trap mass spectrometry (MS/MS) has been developed. The sensitivity of this method for many analytes is equal to or lower than those of selective GC detectors such as flame photometric detectors and electrolytic conductivity detectors. Using MS/MS, very low detection limits and good confirmation (1 precursor ion and 2 or more product ions) are achieved simultaneously. The entire list of pesticides is screened with 2 injections per sample. Samples are introduced onto the column by a temperature-programmed cold injection to maximize response. Each pesticide is run with its own unique set of parameters, which fragment the compound, retaining only the precursor ion. This ion is then refragmented to create a product spectrum. The selectivity of MS/MS gives a very clean spectrum, making compound identification and confirmation clear, even with a relatively dirty food matrix. If care is taken to maintain the injection port and guard column, this method can reliably identify and confirm more than 100 pesticides at the low parts-per-billion range.     

Performance of slotted pores in particle manufacture using rotating membrane emulsification

This paper addresses the use of different slotted pores in rotating membrane emulsification technology.Pores of square and rectangular shapes were studied to understand the effect of aspect ratio (1-3.5) and their orientation on oil droplet formation.Increasing the membrane rotation speed decreased the droplet size,and the oil droplets produced were more uniform using slotted pores as compared to circular geometry.At a given rotation speed,the droplet size was mainly determined by the pore size and the fluid velocity of oil through the pore (pore fluid velocity).The ratio of droplet diameter to the equivalent diameter of the slotted pore increased with the pore fluid velocity.At a given pore fluid velocity and rotation speed,pore orientation significantly influences the droplet formation rate: horizontally disposed pores (with their longer side perpendicular to the membrane axis) generate droplets at double the rate of vertically disposed pores.This work indicates practical benefits in the use of slotted membranes over conventional methods.     

Synchrotron X‐ray CT characterization of titanium parts fabricated by additive manufacturing. Part II. Defects

Synchrotron X‐ray tomography (SXRT) has been applied to the study of defects within three‐dimensional printed titanium parts. These parts were made using the Arcam EBM^® (electron beam melting) process which uses powdered titanium alloy, Ti64 (Ti alloy with approximately 6%Al and 4%V) as the feed and an electron beam for the sintering/welding. The experiment was conducted on the Imaging and Medical Beamline of the Australian Synchrotron. The samples represent a selection of complex shapes with a variety of internal morphologies. Inspection via SXRT has revealed a number of defects which may not otherwise have been seen. The location and nature of such defects combined with detailed knowledge of the process conditions can contribute to understanding the interplay between design and manufacturing strategy. This fundamental understanding may subsequently be incorporated into process modelling, prediction of properties and the development of robust methodologies for the production of defect‐free parts.     

Wavelength-controlled variable-order optical fractional Fourier transform

The relationship between optical fractional Fourier transforms (OFRTs) obtained at different wavelengths is derived by use of the ABCD matrix formalism. It is shown that varying the wavelength while retaining the same optical system can be used to control the order of the OFRT. The advantage of this method of varying OFRT order is that no variation in the characteristics of the bulk optics is required. A general experimental verification of the theory is provided by showing the exact equivalence of two OFRT systems of different order when they are replayed using the same input function at different wavelengths.     

Cases where the linear canonical transform of a signal has compact support or is band-limited

A signal may have compact support, be band-limited (i.e., its Fourier transform has compact support), or neither ("unbounded"). We determine conditions for the linear canonical transform of a signal having these properties. We examine the significance of these conditions for special cases of the linear canonical transform and consider the physical significance of our results.