Determinant Representation for Some Transition Probabilities in the TASEP with Second Class Particles

We study the transition probabilities for the totally asymmetric simple exclusion process (TASEP) on the infinite integer lattice with a finite, but arbitrary number of first and second class particles. Using the Bethe ansatz we present an explicit expression of these quantities in terms of the Bethe wave function. In a next step it is proved rigorously that this expression can be written in a compact determinantal form for the case where the order of the first and second class particles does not change in time. An independent geometrical approach provides insight into these results and enables us to generalize the determinantal solution to the multi-class TASEP.     

Probabilistic clustering via Pareto solutions and significance tests

The present paper proposes a new strategy for probabilistic (often called model-based) clustering. It is well known that local maxima of mixture likelihoods can be used to partition an underlying data set. However, local maxima are rarely unique. Therefore, it remains to select the reasonable solutions, and in particular the desired one. Credible partitions are usually recognized by separation (and cohesion) of their clusters. We use here the p values provided by the classical tests of Wilks, Hotelling, and Behrens–Fisher to single out those solutions that are well separated by location. It has been shown that reasonable solutions to a clustering problem are related to Pareto points in a plot of scale balance vs. model fit of all local maxima. We briefly review this theory and propose as solutions all well-fitting Pareto points in the set of local maxima separated by location in the above sense. We also design a new iterative, parameter-free cutting plane algorithm for the multivariate Behrens–Fisher problem.     

Pharmacogenetics, adverse drug reactions and public health

Adverse drug reactions (ADRs) are a major public health problem. Pharmacogenetic testing prior to drug treatment is supposed to considerably alleviate this problem. The state of pharmacogenetic development was assessed by a systematic literature review, supplemented by expert interviews. Analysis of three case examples revealed that - with the exception of thiopurine methyltransferase (TPMT) - studies are lacking which unambiguously prove the clinical value of pharmacogenetic testing. Testing can prevent some, but by far not all ADRs. Since it does not compensate for clinical monitoring, pharmacogenetics can be regarded as add-on technology, applied in addition to established methods. A non-representative, explorative survey conducted amongst members of the German Society of Laboratory Medicine revealed that the demand for testing is limited and has not increased much, although a certain increase is expected in the future.     

Properties of alkali metal atoms deposited on a MgO surface: a systematic experimental and theoretical study

The adsorption of small amounts of alkali metal atoms (Li, Na, K, Rb, and Cs) on the surface of MgO powders and thin films has been studied by means of EPR spectroscopy and DFT calculations. From a comparison of the measured and computed g values and hyperfine coupling constants (hfccs), a tentative assignment of the preferred adsorption sites is proposed. All atoms bind preferentially to surface oxide anions, but the location of these anions differs as a function of the deposition temperature and alkali metal. Lithium forms relatively strong bonds with MgO and can be stabilized at low temperatures on terrace sites. Potassium interacts very weakly with MgO and is stabilized only at specific sites, such as at reverse corners where it can interact simultaneously with three surface oxygen atoms (rubidium and cesium presumably behave in the same way). Sodium forms bonds of intermediate strength and could, in principle, populate more than a single site when deposited at room temperature. In all cases, large deviations of the hfccs from the gas-phase values are observed. These reductions in the hfccs are due to polarization effects and are not connected to ionization of the alkali metal, which would lead to the formation of an adsorbed cation and a trapped electron. In this respect, hydrogen atoms behave completely differently. Under similar conditions, they form (H(+))(e(-)) pairs. The reasons for this different behavior are discussed.     

Li atoms deposited on single crystalline MgO(0 0 1) surface. A combined experimental and theoretical study

In this Letter the interaction of Li atoms with terrace sites of MgO(0 0 1) surfaces is characterized by combining EPR spectroscopy with theoretical calculations. The Li atoms adsorbed to MgO terrace sites show a reduction of the isotropic hyperfine coupling constant by approximately 50% with respect to Li atoms in the gas phase. In combination with theoretical calculations it can be shown that this reduction of the hyperfine coupling constant is not due to a charge transfer between Li and MgO but can be understood by a polarization of the Li atoms which are essentially neutral.     

Synthesis,Structure, and Properties of the High‐Pressure Modification of CePdSn – a 5 K Antiferromagnet

The high‐pressure (HP) modification of CePdSn was synthesized under multianvil high‐pressure (10.5 GPa) high‐temperature (1100 °C) conditions from the normal‐pressure (NP) modification. The structures of both modifications were studied by X‐ray powder and single crystal diffraction: TiNiSi type, Pnma, a = 754.1(2), b = 470.6(1), c = 798.4(3) pm, wR2 = 0.0333, 945 F² values, 20 variables for NP‐CePdSn and ZrNiAl type, , a = 760.03(5), c = 416.06(3) pm, wR2 = 0.0443, 248 F² values, 13 variables for HP‐CePdSn. The structural chemistry of both modifications is goverened by platinum centered trigonal prisms. The platinum and tin atoms in NP‐CePdSn and HP‐CePdSn build up a three‐dimensional [PdSn] network in which the cerium atoms fill channels. Susceptibility measurements on HP‐CePdSn reveal an experimental magnetic moment of 2.55(1) μ_B/Ce atom in the paramagnetic region. At 5 K a paramagnetic‐to‐antiferromagnetic transition is evident from magnetization and specific heat measurements.     

Gold atoms and clusters on MgO(100) films; an EPR and IRAS study

Single gold atoms deposited on single crystalline MgO(1 0 0) films grown on Mo(1 0 0) are characterized by electron paramagnetic resonance spectroscopy as well as IR spectroscopy using CO as probe molecules. In this article we describe the first angular dependent measurements to determine the principal hyperfine components of a secondary hyperfine interaction, namely, with ¹⁷O of the MgO. The values determined here are in perfect agreement with theoretical expectations and corroborate the previously reported binding mechanism of Au atoms on the oxygen anions of the MgO terrace. The temperature dependent EPR data reveal an onset of Au atom mobility at about 80 K while the formation of Au particles occurs only above 125 K. By an analysis of the EPR line width in combination with STM measurements it is possible to deduce an increase of the interatomic distance above 80 K. The Au/CO complexes show a somewhat smaller temperature stability as compared to the Au atoms. The observed thermal stability is in perfect agreement with theoretical predictions for CO desorption.     

Simulation of Fibrillation of PC/LCP/Kevlar Blends and Its Characterizations

Kevlar fiber was fluorinated and oxy-fluorinated directly in presence of undiluted fluorine and fluorine gas mixture and processed with Polycarbonate and LCP at 320 °C under 20 rpm in a twin-screw extruder. The composites were then injection molded into dumbbell shaped specimens under different conditions like various mold temperatures, injection temperatures, injection speeds and mold filling rates. Various physico-chemical characterizations have been performed under definite processing parameter. Orientation of fibers under different injection parameters was evaluated using mold flow simulation technique. Most injection molded or extruded structures however, exhibit non-uniform fiber orientation across the final parts, with a diverging variety of different local fiber orientation states. Distinct skin and core regions were observed in the injection molded parts and it has also been found out that fiber orientation is different in skin and core region for both unmodified and modified derivative, which affects the flow behavior. Processing parameters significantly affect the fiber orientation pattern in the skin and core region for all blended materials. It is worth mentioning that the maximum fiber orientation occurred during the extrusion process at the wall but different extent of fiber orientation is observed during the injection molding depending on the shape of the dumbbell specimen. This fibrillation has been corroborated by the SEM study in both the skin and core region.     

Mass spectral characterization of phloroglucinol derivatives hyperforin and adhyperforin

Active phloroglucinol constituents of Hypericum perforatum (St. John's wort) extracts, hyperforin and adhyperforin, have been studied following ion activation using tandem mass spectrometry (MS/MS) and complemented by accurate mass measurements. These two compounds were readily analyzed as protonated and deprotonated molecules with electrospray ionization. MS/MS and MS3 data from a quadrupole-linear ion trap tandem mass spectrometer were employed to elucidate fragmentation pathways. Fourier transform ion cyclotron resonance measurements afforded excellent mass accuracies for the confirmation of elemental formulae of product ions formed via infrared multiphoton dissociation and sustained off-resonance irradiation collision-induced dissociation. Fragmentation schemes have been devised for the dissociation of hyperforin and adhyperforin in negative and positive ion modes. This information is expected to be especially valuable for the characterization of related compounds, such as degradation products, metabolites and novel synthetic analogs of hyperforin.