Search

In-silico optimisation of a two-dimensional high performance liquid chromatography (2D-HPLC) separation protocol has been developed for the interrogation of methamphetamine samples including model, real world seizure, and laboratory synthesised samples. The protocol used Drylab(®) software to rapidly identify the optimum separation conditions from a library of chromatography columns. The optimum separation space was provided by the Phenomonex Kinetex PFP column (first dimension) and an Agilent Poroshell 120 EC-C18 column (second dimension). To facilitate a rapid 2D-HPLC analysis the particle packed C18 column was replaced with a Phenomenex Onyx Monolithic C18 withought sacrificing separation performance. The Drylab(®) optimised and experimental separations matched very closely, highlighting the robust nature of HPLC simulations. The chemical information gained from an intermediate methamphetamine sample was significant and complimented that generated from a pure seizure sample. The influence of the two-dimensional separation on the analytical figures of merit was also investigated. The limits of detection for key analytes in the second dimension determined for methamphetamine (4.59×10(-4)M), pseudoephedrine (4.03×10(-4)M), caffeine (5.16×10(-4)M), aspirin (9.32×10(-4)M), paracetamol (5.93×10(-4)M) and procaine (2.02×10(-3)M). [ABSTRACT FROM AUTHOR]

We discuss two important subjects pioneered by Fadley. As the first topic, we discuss the energy dependence of the intensity ratio observed in Mn 3s multiplet splitting excited from antiferromagnetic MnO, Mn F 2 and KMn F 3. We apply the many-body scattering theory developed by Hedin in order to incorporate the extrinsic effects. We find that the extrinsic effects play an important role to explain the energy dependence of the branching ratio. Preliminary calculations show the smaller energy dependence than that observed. As the second topic we briefly discuss some features in multi-atom resonant photoemission (MARPE) based on the first principle quantum theory. Importance of the local symmetry around an emitter is stressed. • We discuss two important subjects pioneered by Fadley. • As the first topic, we discuss the energy dependence ofthe intensity ratio observed in Mn 3s multiplet splitting excited from antiferromagnetic MnO, MnF 2 and KMnF 3. • We apply the many-body scattering theory developed by Hedin in order to incorporate the extrinsic effects. [ABSTRACT FROM AUTHOR]

Questions whether advanced maternal age affect pregnancy outcome in women with mild hypertension remote from term. Purpose of the study conducted on issue; Participants used in study; Methodology used in study; Findings of the study including information on mean gestational age at enrollment, and hypertension; Where no differences were seen; Conclusions made due to study.

• We apply the Hedin equation to discuss the electron-phonon interaction. • Our framework gives a unified picture of the UPS spectra from organic solids. • We discuss the effects of multiple scatterings on the PAD. A many-body photoemission theory based on Keldysh nonequilibrium Green's functions is developed and applied to photoemission from extended states of organic molecules and their crystals, in particular excited by ultraviolet and soft X-ray radiation. In this energy region, electron-phonon interaction and radiation filed screening play some important roles. To incorporate the latter effects, we should use quantum electrodynamics (QED) approach. To discuss the electron-phonon interaction, we apply the Hedin equation including the screened Coulomb interaction mediated by the electron-phonon interaction. This theoretical framework gives us a unified picture of the UPS spectra from organic solids. Furthermore some illustrative numerical calculations are shown to discuss the relative importance of the multiple scatterings, Debye-Waller factors, the peak width of the quasi-particles, and the angular dependence of the phonon satellites. We demonstrate some specific features of ultraviolet photoemission spectroscopy (UPS) spectra from particularly anisotropic organic solids. [ABSTRACT FROM AUTHOR]

We present an effect of the spin-orbit interaction (SOI) at surrounding atoms on K-edge magnetic extended x-ray absorption fine structure (MEXAFS). A contribution of the SOI to a K-edge MEXAFS spectrum is described by a perturbative way within a multiple scattering (MS) theory. A numerical calculation shows that a photoelectron single scattering by the SOI at surrounding atomic sites has a negligibly small contribution to MEXAFS. Although a negligible contribution of the SOI at surrounding atoms has been attributed to a cancellation of various MS contributions, this small contribution can be understood by the small number of its effective partial wave components, at least within the single scattering approximation. For further detailed analyses of MS with a path expansion method, only the small number of the partial wave components for the SOI is necessary. This leads to faster computations for MEXAFS including the photoelectron scattering by the SOI. • The single scattering term of the spin-orbit interaction at scattering sites has a negligible contribution to magnetic EXAFS. • This result substantially differs from the case of x-ray magnetic circular dichroism. • This small contribution comes from the narrow effective range of the spin-orbit interaction. [ABSTRACT FROM AUTHOR]

• In this work, we have developed a one-step manybody quantum scattering theory to discuss MARX-Raman. • We should point out the differences in the structure factors in the MARPE and MARX-Raman. • Both MARPE and MARX-Raman can provide decisive information on nearby atomic identities and local symmetries. We theoretically study X-ray resonant Raman scattering where the incident photon energy ω λ is tuned near deep core threshold, and the scattered one ω λ ′ is tuned so that ω λ − ω λ ′ should be near shallow core threshold: In contrast to ordinary resonant inelastic X-ray scattering (RIXS), they are on different atomic sites. The many-body scattering theory developed by Almbladh and Hedin has been extended to include multi-atom resonant effects. A quite similar formula to multi-atom resonant photoemission (MARPE) was obtained, which cannot be observed in the highly symmetric environment around the shallow core hole sites. In comparison with RIXS, a further non-radiative processes has to be taken into account between the two radiative interactions in the scattering amplitude. The structure factors severely control the possibility to observe MARX-Raman scatterings. They are in the order of R −2 which is in contrast to the order of R −3 for the structure factors in MARPE: R is the distance to the nearby atoms. The condition where we cannot observe MARX-Raman spectra is different from that for MARPE spectra. For the systems with spatial inversion symmetry around the shallow core hole site, we cannot expect to observe the MARX-Raman spectra. For some oxides including heavy metals like PbO and Ag 2 O, though they are in low symmetries around oxygens, we cannot expect to observe the MARX-Raman spectra due to the structure factors. [ABSTRACT FROM AUTHOR]

Lebensspuren ('life traces') are biologically formed physical imprints or structures left behind in sediments, the origins of which are often unknown or speculative. During a biodiversity survey on Chatham Rise (a deepsea submarine ridge off SE Aotearoa New Zealand) in winter 2013, distinctive 'iron-shaped' lebensspuren, often with a central 'bitemark' where a plug of sediment had apparently been removed, were observed during towed camera transects at depths of 450–562 m. We link these impressions in soft deep-sea sediments to the head shape of grenadiers, and infer they resulted from grenadiers foraging on benthic prey. The imprints varied in shape, depth, and clarity. Two very clearly defined impressions were matched to Coelorinchus aspercephalus and C. biclinozonalis using ventral head profiles, and the size of the fish estimated. Grenadier foraging marks were frequently seen but their occurrence and densities have not yet been mapped. • Iron-shaped impressions are found in deepsea soft sediments off New Zealand. • Impressions were matched to head shapes of deep-sea fish (grenadiers). • Impressions are likely life traces ('lebensspuren') of benthic foraging grenadiers. [ABSTRACT FROM AUTHOR]

Angle resolved photoemission spectroscopy (ARPES) gives detailed information about the surface electronic structures and oriented molecules. In the so-called orbital tomography method, the ARPES intensity is obtained by a simple Fourier transform of the initial state molecular orbital. While this method has given good results for a number of π-orbital systems, it is known to have strong limitations because the final state is approximated as a plane wave and thus photoelectron scattering is completely neglected. Here we propose an ARPES theory where the initial states are taken from a quantum chemistry method and the final states are calculated in multiple scattering theory. The initial molecular orbitals are reexpanded in a multi-site spherical wave basis and the multiple scattering potential is constructed from the ab initio charge density. These computations are performed algebraically using newly developed algorithms. The method is applied to pentance and the results are compared with the plane wave approximation. [ABSTRACT FROM AUTHOR]

Interleukin (IL)-18 is produced by leukocytes and renal parenchymal cells (tubular epithelial cells, podocytes, and mesangial cells). The IL-18 receptor (IL-18R) is expressed on these cells in cisplatin-induced acute kidney injury, but the role of IL-18R is unknown. To help define this, we compared IL-18Rα knockout with wild-type mice in cisplatin-induced acute kidney injury and found deteriorated kidney function, tubular damage, increased accumulation of leukocytes (CD4(+) and CD8(+) T-cells, macrophages, and neutrophils), upregulation of early kidney injury biomarkers (serum TNF, urinary IL-18, and KIM-1 levels), and increased expression of pro-inflammatory molecules downstream of IL-18. In vitro, leukocytes from the spleen and kidneys of the knockout mice produced greater amounts of pro-inflammatory cytokines upon stimulation with concanavalin A compared to that in wild-type mice. Levels of the suppressor of cytokine signaling 1 and 3 (negative regulators of cytokine signaling) were reduced in the spleen and kidneys of IL-18Rα-deficient compared to wild-type mice. Adoptive transfer of wild-type splenocytes by IL-18Rα-deficient mice led to decreased cisplatin nephrotoxicity compared to control IL-18Rα-deficient mice. In contrast, anti-IL-18Rα and anti-IL-18Rβ antibody treatment tended to increase cisplatin nephrotoxicity in wild-type mice. Thus, signaling through IL-18Rα activates both inflammation-suppressing and pro-injury pathways in cisplatin-induced acute kidney injury. [ABSTRACT FROM AUTHOR]

The performance of the RNB facility at KEK-Tanashi, which is a pilot facility for the E-arena in the KEK–JAERI joint project, is presented. The muonic X-ray spectroscopy of unstable nuclei by combining the RNB with muon-beam from the M-arena in the joint project is introduced. [Copyright &y& Elsevier]

We measured an Al K-edge x-ray absorption near edge structure (XANES) spectrum of Al doped NiO for anode materials of lithium ion batteries. We found that the spectrum of the Al doped NiO is similar to that of γ -Al 2 O 3. Calculated site-specific XANES spectra strongly correspond to the coordination nature around the absorbing Al ion, indicating aggregation of cation vacancies surrounded by Al ions in the Al doped NiO. These finding could be useful to understand how Li ions migrate in the anode. • An Al K-edge XANES spectrum of Al doped NiO with cation vacancies is relatively close to that of -Al 2 O 3. • By using XANES analyses, distribution of cation vacancies in the aluminium compounds can be determined. • In the Al doped NiO, Ni vacancies aggregate and are surrounded by Al ions. [ABSTRACT FROM AUTHOR]