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Analysis Schemes (analysis + scheme)
Selected AbstractsValidation of ECMWF (re)analysis surface climate data, 1979,1998, for Greenland and implications for mass balance modelling of the ice sheetINTERNATIONAL JOURNAL OF CLIMATOLOGY, Issue 2 2001Edward Hanna Abstract Climate (re)analysis products are potentially valuable tools, when properly verified, for helping to constrain the surface mass balance of the Greenland Ice Sheet (GIS). Monthly surface fields from European Centre for Medium-Range Weather Forecasts (ECMWF) operational- and re-analyses spanning 1979,1998 were validated using in situ data (surface air pressure and temperature, precipitation, cloud cover, short-/all-wave radiation, and wind speed/direction). These validation data are from coastal or near-coastal Danish Meteorological Institute (DMI) synoptic stations, inland Greenland Climate Network (GC-Net) and University of Wisconsin Automatic Weather Stations (AWSs), and two energy balance stations near the southern ice margin. The ECMWF analyses closely reproduce the seasonal patterns and interannual variations of much of the in situ data. Differences in the mean values of surface air pressure and temperature can mainly be ascribed to orography errors in the analyses' schemes, compared with the latest available accurate digital elevation model. Much of the GIS margin as modelled by ECMWF was too cold, on average by 4°C, and ECMWF precipitation averaged some 136% of the DMI station values. The misrepresentation of the (relatively) steep ice-sheet margin, which tends to be broadened and systematically over-elevated by several hundred metres, orographically reduced temperature and enhanced precipitation there in the ECMWF models. The cloud-cover comparison revealed not dissimilar annual mean cloud covers (ECMWF ,8%) but the ECMWF analyses had too little cloud and were too ,sunny' during the critical summer melt-season. ECMWF-modelled surface albedo in summer was ,11% lower than GC-Net values, which was mainly responsible for the disagreement of modelled surface short-wave radiation fluxes with observations. Model albedo and cloud errors need to be rectified if the analyses are to be used effectively to drive energy balance models of Greenland snowmelt. ECMWF wind speed averaged 66% (62%) of the DMI station (AWS) values. The validation results provide useful insights into how one can best improve the ECMWF Greenland climate data for use in glaciological and climatological studies. Copyright © 2001 Royal Meteorological Society [source] Quantum chemical studies on molecular structural conformations and hydrated forms of salicylamide and O-hydroxybenzoyl cyanideINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2005K. Anandan Abstract Ab initio and density functional theory (DFT) methods have been employed to study the molecular structural conformations and hydrated forms of both salicylamide (SAM) and O-hydroxybenzoyl cyanide (OHBC). Molecular geometries and energetics have been obtained in the gaseous phase by employing the Møller,Plesset type 2 MP2/6-311G(2d,2p) and B3LYP/6-311G(2d,2p) levels of theory. The presence of an electron-releasing group (SAM) leads to an increase in the energy of the molecular system, while the presence of an electron-withdrawing group (OHBC) drastically decreases the energy. Chemical reactivity parameters (, and ,) have been calculated using the energy values of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) obtained at the Hartree,Fock (HF)/6-311G(2d,2p) level of theory for all the conformers and the principle of maximum hardness (MHP) has been tested. The condensed Fukui functions have been calculated using the atomic charges obtained through the natural bond orbital (NBO) analysis scheme for all the optimized structures at the B3LYP/6-311G(2d,2p) level of theory, and the most reactive sites of the molecules have been identified. Nuclear magnetic resonance (NMR) studies have been carried out at the B3LYP/6-311G(2d,2p) level of theory for all the conformers in the gaseous phase on the basis of the method of Cheeseman and coworkers. The calculated chemical shift values have been used to discuss the delocalization activity of the electron clouds. The dimeric structures of the most stable conformers of both SAM and OHBC in the gaseous phase have been optimized at the B3LYP/6-311G(2d,2p) level of theory, and the interaction energies have been calculated. The most stable conformers of both compounds bear an intramolecular hydrogen bond, which gives rise to the formation of a pseudo-aromatic ring. These conformers have been allowed to interact with the water molecule. Special emphasis has been given to analysis of the intermolecular hydrogen bonds of the hydrated conformers. Self-consistent reaction field (SCRF) theory has been employed to optimize all the conformers in the aqueous phase (, = 78.39) at the B3LYP/6-311G(2d,2p) level of theory, and the solvent effect has been studied. Vibrational frequency analysis has been performed for all the optimized structures at MP2/6-311G(2d,2p) level of theory, and the stationary points corresponding to local minima without imaginary frequencies have been obtained for all the molecular structures. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source] Numerical analysis of sleeve monopole in parallel-plate waveguideINTERNATIONAL JOURNAL OF RF AND MICROWAVE COMPUTER-AIDED ENGINEERING, Issue 2 2001Zhi Ning Chen Abstract A monopole with double sleeves, which consists of a resonant loading and a conventional sleeve monopole, is experimentally investigated. The loaded monopole is put vertically in a parallel-plate waveguide and driven by a coaxial feeder. The new structure exhibits a remarkably broad impedance bandwidth. In this paper, a modal expansion technique is used to numerically evaluate the impedance characteristics of the monopole by modeling the fields between the plates using cylindrical harmonic functions. A Fourier least-square integration is applied to finding the expansion coefficients by the boundary and continuity conditions. Prior to modeling the proposed sleeve monopole, the developed analysis scheme is examined for its convergence and accuracy. Calculated results are validated by the measurements. For the optimum design at 5.8 Ghz, we investigate the effects of the structure parameters on the impedance characteristics. © 2001 John Wiley & Sons, Inc. Int J RF and Microwave CAE 11: 86,98, 2001. [source] Litigation related to airway and respiratory complications of anaesthesia: an analysis of claims against the NHS in England 1995,2007ANAESTHESIA, Issue 6 2010T. M. Cook Summary Claims notified to the NHS Litigation Authority in England between 1995 and 2007 and filed under anaesthesia were analysed to explore patterns of injury and cost related to airway or respiratory events. Of 841 interpretable claims the final dataset contained 96 claims of dental damage, 67 airway-related claims and 24 respiratory claims. Claims of dental damage contributed a numerically important (11%), but financially modest (0.5%) proportion of claims. These claims predominantly described injury during tracheal intubation or extubation; a minority associated with electroconvulsive therapy led to substantial cost per claim. The total cost of (non-dental) airway claims was £4.9 million (84% closed, median cost £30 000) and that of respiratory claims was £3.3 million (81% closed, median £27 000). Airway and respiratory claims account for 12% of anaesthesia-related claims, 53% of deaths, 27% of cost and ten of the 50 most expensive claims in the dataset. Airway claims most frequently described events at induction of anaesthesia, involved airway management with a tracheal tube and typically led to hypoxia and patient death or brain injury. Airway trauma accounted for one third of airway claims and these included deaths from mediastinal injury at intubation. Pulmonary aspiration and tube misplacement, including oesophageal intubation, led to several claims. Among respiratory claims, ventilation problems, combined with hypoxia, were an important source of claims. Although limited clinical details hamper analysis, the data suggest that most airway and respiratory-related claims arise from sentinel events. The absence of clinical detail and denominators limit opportunities to learn from such events; much more could be learnt from a closed claim or sentinel event analysis scheme. [source] Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 9 2009Soumen Saha Abstract In the present article, we report a comparative study between the Hirshfeld and Mulliken population analysis schemes (abbreviated as HPA and MPA, respectively). Trends of atomic charges derived from these two population analysis schemes are compared with those expected from other commonly used chemical concepts like electronegativity, inductive effects, and resonance effects. Although previous studies on intramolecular reactivity sequences demonstrated that HPA generates reliable and non-negative (and thus physically more realistic) condensed Fukui function (FF) values, the present study reveals problems with the HPA charge partitioning technique. Specifically, HPA fails to reproduce reliable intermolecular and intramolecular charge trends in several systems. Reasons for the success and failure of HPA are discussed and a method for improving the Hirshfeld charge partitioning is proposed. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source] Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m , 3) clustersJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 16 2010Dimitrios N. Garbounis Abstract The structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m , 3; n, m = 0,3) clusters were computed in the framework of the density functional theory (DFT) and time-dependent DFT (TD-DFT) using the full-range PBE0 non local hybrid GGA functional combined with the Def2-QZVPP basis sets. Several low-lying states have been investigated and the stability of the ground state spinomers was estimated with respect to all possible fragmentation schemes. Molecular orbital and population analysis schemes along with computed electronic parameters illustrated the details of the bonding mechanisms in the [RunAum]0/+ clusters. The TD-DFT computed UV-visible absorption spectra of the bimetallic clusters have been fully analyzed and compared to those of pure gold and ruthenium clusters. Assignments of all principal electronic transitions are given and interpreted in terms of contribution from specific molecular orbital excitations. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010 [source] Discovering new invertebrate neuropeptides using mass spectrometryMASS SPECTROMETRY REVIEWS, Issue 1 2006Amanda B. Hummon Abstract Neuropeptides are a complex set of messenger molecules controlling a wide array of regulatory functions and behaviors within an organism. These neuromodulators are cleaved from longer protein molecules and often experience numerous post-translational modifications to achieve their bioactive form. As a result of this complexity, sensitive and versatile analysis schemes are needed to characterize neuropeptides. Mass spectrometry (MS) through a variety of approaches has fueled the discovery of hundreds of neuropeptides in invertebrate species in the last decade. Particularly successful are direct tissue and single neuron analyses by matrix-assisted laser desorption/ionization (MALDI) MS, which has been used to elucidate approximately 440 neuropeptides, and examination of neuronal homogenates by electrospray ionization techniques (ESI), also leading to the characterization of over 450 peptides. Additional MS methods with great promise for the discovery of neuropeptides are MS imaging and large-scale peptidomics studies in combination with a sequenced genome. © 2005 Wiley Periodicals, Inc. [source] Can we use diffusion MRI as a bio-marker of neurodegenerative processes?BIOESSAYS, Issue 11-12 2008Yaniv Assaf Magnetic resonance imaging (MRI) is an imaging technique with a rapidly expanding application range. This methodology, which relies on quantum physics and substance magnetic properties, is now being routinely used in the clinics and medical research. With the advent of measuring functional brain activity with MRI (functional MRI), this methodology has reached a larger section of the neuroscience community (e.g. psychologists, neurobiologists). In the past, the use of MRI as a biomarker or as an assay to probe tissue pathophysiological condition was limited. However, with the new applications of MRI: molecular imaging, contrast-enhanced imaging and diffusion imaging, MRI is turning into a powerful tool for in vivo characterization of tissue pathophysiology. This review focuses on the diffusion MRI. Although it only measures the averaged Brownian translational motion of water molecules, using different analysis schemes, one can extract a wide range of quantitative indices that represent tissue morphology and compartmentalization. Statistical and visualization routines help to relate these indices to biologically relevant measures such as cell density, water content and size distribution. The aim of this review is to shed light on the potential of this methodology to be used in biological research. To that end, this review is intended for the non-MRI specialists who wish to pursue biological research with this methodology. We will overview the current applications of diffusion MRI and its relation to cellular biology of brain tissue. BioEssays 30:1235,1245, 2008. © 2008 Wiley Periodicals, Inc. [source] | ||||||||||