Direct, trace level detection of explosives on ambient surfaces by desorption electrospray ionization mass spectrometry

Desorption electrospray ionization (DESI) mass spectrometry is used to detect trace amounts of explosives present on a variety of ambient surfaces in 5-second analysis times without any sample preparation.     

Surface thermodynamic properties of monolayers versus reconstitution of a membrane protein in solid-supported bilayers

Atomic force microscopy (AFM) was used to study the influence of a membrane protein, lactose permease of Escherichia coli (LacY), on the surface spreading behavior and the features of self-assembled phospholipids bilayers on mica. The miscibility of phospholipids used, 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), was investigated by surface pressure area isotherm measurements at the air-water interface. A composition with an equimolar proportion of POPC and DMPC was used to form the liposomes. Surface layers formed with DMPC:POPC (0.5:0.5, mol/mol) or LacY reconstituted in proteoliposomes with the same phospholipid composition were imaged by using AFM. When lactose permease was reconstituted in DMPC:POPC (0.5:0.5, mol/mol), self-assembled structures that remained firmly adsorbed onto the mica surface were observed. These sheets had an irregular shape and their upper layer was more corrugated than that obtained for the phospholipid matrix.     

Tautomer selective photochemistry in 1-(tetrazol-5-yl)ethanol

A combined matrix isolation FTIR and theoretical DFT/B3LYP/6-311++G(d,p) study of the molecular structure and photochemistry of 1-(tetrazol-5-yl)ethanol [1-TE] was performed. The potential energy surface landscapes of the 1H and 2H tautomers of the compound were investigated and the theoretical results were used to help characterize the conformational mixture existing in equilibrium in the gas phase prior to deposition of the matrices, as well as the conformers trapped in the latter. In the gas phase, at room temperature, the compound exists as a mixture of 12 conformers (five of the 1H tautomer and seven of the 2H tautomer). Upon deposition of the compound in an argon matrix at 10 K, only three main forms survive, because the low barriers for conformational isomerization allow extensive conformational cooling during deposition. Deposition of the matrix at 30 K led to further simplification of the conformational mixture with only one conformer of each tautomer of 1-TE surviving. These conformers correspond to the most stable forms of each tautomer, which bear different types of intramolecular H-bonds: 1H-I has an NH···O hydrogen bond, whereas 2H-I has an OH···N hydrogen bond. Upon irradiating with UV light (λ > 200 nm), a matrix containing both 1H-I and 2H-I forms, an unprecedented tautomer selective photochemistry was observed, with the 2H tautomeric form undergoing unimolecular decomposition to azide + hydroxypropanenitrile and the 1H-tautomer being photostable.     

Numerical modelling of residual flow and salinity in the Río de la Plata

The Río de la Plata discharges into the Atlantic Ocean. The particular characteristics of the study area, the variable width and shallowness of the river, the high fluvial discharges and the dynamic processes involving interactions between river discharges, tidal currents and wind, generate complex velocity and salinity fields. We applied the hydrodynamic model RMA-10 to examine the effects of various forcing (tides, flow discharge and winds) on residual currents and salinity fields in the Río de la Plata, focusing on the outer zone of the river. The RMA-10 code, developed by Ian King, is a multiparameter finite element model representing estuarine flow in three dimensions. In this study the model has been applied in a depth-averaged-baroclinic mode and a series of observed data is used for model calibration and verification. The model result shows that it is able to simulate velocity and the salinity fields with a reasonable accuracy. The analysis of residual currents in the river, when forced by freshwater discharge and astronomical tide, shows that the flow discharge takes place mainly over the shallower areas of the river and that the saline water is advected up-river through the deeper channels. The numerical simulations show that the winds from the South-West and North-East quadrants have a great influence over the salinity and velocity fields.     

New formulation of iterative substructuring methods without Lagrange multipliers: Neumann–Neumann and FETI

This article is devoted to introduce a new approach to iterative substructuring methods that, without recourse to Lagrange multipliers, yields positive definite preconditioned formulations of the Neumann–Neumann and FETI types. To my knowledge, this is the first time that such formulations have been made without resource to Lagrange multipliers. A numerical advantage that is concomitant to such multipliers‐free formulations is the reduction of the degrees of freedom associated with the Lagrange multipliers. Other attractive features are their generality, directness, and simplicity. The general framework of the new approach is rather simple and stems directly from the discretization procedures that are applied; in it, the differential operators act on discontinuous piecewise‐defined functions. Then, the Lagrange multipliers are not required because in such an environment the functions‐discontinuities are not an anomaly that need to be corrected. The resulting algorithms and equations‐systems are also derived with considerable detail. © 2007 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2008     

A Novel and Adaptive Angle Diversity-Based Receiver for 6G Underground Mining VLC Systems

Visible light communication (VLC) is considered an enabling technology for future 6G wireless systems. Among the many applications in which VLC systems are used, one of them is harsh environments such as Underground Mining (UM) tunnels. However, these environments are subject to degrading environmental and intrinsic challenges for optical links. Therefore, current research should focus on solutions to mitigate these problems and improve the performance of Underground Mining Visible Light Communication (UM-VLC) systems. In this context, this article presents a novel solution that involves an improvement to the Angle Diversity Receivers (ADRs) based on the adaptive orientation of the Photo-Diodes (PDs) in terms of the Received Signal Strength Ratio (RSSR) scheme. Specifically, this methodology is implemented in a hemidodecahedral ADR and evaluated in a simulated UM-VLC scenario. The performance of the proposed design is evaluated using metrics such as received power, user data rate, and bit error rate (BER). Furthermore, our approach is compared with state-of-the-art ADRs implemented with fixed PDs and with the Time of Arrival (ToA) reception method. An improvement of at least 60% in terms of the analyzed metrics compared to state-of-the-art solutions is obtained. Therefore, the numerical results demonstrate that the hemidodecahedral ADR, with adaptive orientation PDs, enhances the received optical signal. Furthermore, the proposed scheme improves the performance of the UM-VLC system due to its optimum adaptive angular positioning, which is completed according to the strongest optical received signal power. By improving the performance of the UM-VLC system, this novel method contributes to further consideration of VLC systems as potential and enabling technologies for future 6G deployments.     

Activity concentrations of 226Ra, 228Ra, 222Rn and their health impact in the groundwater of Jordan

The activity concentrations of ²²⁶Ra, ²²⁸Ra and ²²²Rn were measured in 87 groundwater samples to estimate the activity concentrations of these radionuclides and health impact due to intake of these radionuclides in groundwater of Jordan. The mean activity concentrations of ²²⁶Ra, ²²⁸Ra and ²²²Rn in groundwater were found to be 0.293?±?0.005 Bq L^?1, 0.508?±?0.009 Bq L^?1 and 58.829?±?8.824 Bq L^?1, respectively. They give a mean annual effective dose of 0.481 mSv with mean lifetime risk of 24.599?×?10^?4, exceeding the admissible limit of 10^?4. Most of the received annual effective dose (59.15% of the total) is attributed to ²²⁸Ra.

     

Enhanced metabolite identification with MS(E) and a semi-automated software for structural elucidation

The identification of metabolites is almost exclusively done with liquid chromatography/tandem mass spectrometry (LC/MSMS) and despite the enormous progress in the development of these techniques and software for handling of data this is a time-consuming task. In this study the use of quadrupole time-of-flight (QTOF)-generated MS(E) and MS/MS data were compared with respect to rationalization of metabolites. In addition Mass-MetaSite, a semi-automated software for metabolite identification, was evaluated. The program combines the information from MS raw data, in the form of collision-induced dissociation spectra, with a prediction of the site of metabolism in order to assign the structure of a metabolite. The aim of the software is to mimic the rationalization of fragment ions performed by a biotransformation scientist in the process of structural elucidation. For this evaluation, metabolite identification in human liver microsomes was accomplished for 19 commercially available compounds and 15 in-house compounds. The results were very encouraging and for 96% of the metabolites the same structures were assigned using MS(E) compared with MSMS acquired data. The possibility of using MS(E) could considerably reduce the analysis time. Moreover, Mass-MetaSite performed well and the correct assigned structure, compared to manual inspection of the data, was picked in the first rank in ～80% of the cases. In conclusion MS(E) could be successfully used for metabolite identification in order to reduce time of analysis and Mass-MetaSite could alleviate the work of a biotransformation scientist and decrease the workload by assigning the structure for a majority of the metabolites.