Mass attenuation coefficients of composite materials by Geant4, XCOM and experimental data: comparative study

The main goal of this present study is focused on testing the applicability of Geant4 electromagnetic models for studying mass attenuations coefficients for different types of composite materials at 59.5, 80, 356, 661.6, 1173.2 and 1332.5 keV photon energies. The simulated results of mass attenuation coefficients were compared with the experimental and theoretical XCOM data for the same samples and a good agreement has been observed. The results indicate that this process can be followed to determine the data on the attenuation of gamma rays with the several energies in different materials. The modeling for photon interaction parameters was standard for any type of composite samples. The Geant4 code can be utilized for gamma ray attenuation coefficients for the sample at different energies, which may sometimes be impractical by experiment investigation.     

Medieval glass from the Cathedral in Paderborn: a comparative study using X-ray absorption spectroscopy, X-ray fluorescence, and inductively coupled laser ablation mass spectrometry

We have investigated four stained glass samples recovered from an archaeological excavation at the Cathedral in Paderborn (Germany) between 1978 and 1980. On two of the samples there are parts of paintings. Concentrations of major elements were determined using two independent techniques: LA–ICP–MS (a UV laser ablation microsampler combined with an inductively coupled plasma mass spectrometer) and synchrotron radiation X-ray excited X-ray fluorescence (SR-XRF). The SR-XRF data were quantified by using the program package PyMCA developed by the software group of the ESRF in Grenoble. Significant differences were found between the concentrations determined by the two techniques that can be explained by concentration gradients near the surface of the glasses caused, for example, by corrosion/leaching processes and the different surface sensitivities of the applied techniques. For several of the elements that were detected in the glass and in the colour pigments used for the paintings X-ray absorption near edge structure (XANES) spectra were recorded in order to determine the chemical speciation of the elements of interest. As was expected, most elements in the glass were found as oxides in their most stable form. Two notable exceptions were observed: titanium was not found as rutile—the most stable form of TiO₂—but in the form of anatase, and lead was not found in one defined chemical state but as a complex mixture of oxide, sulphate, and other compounds.     

Xyloglucan degradation using different radiation sources: a comparative study

Tamarind seed xyloglucan was subjected to different radiation sources-ultrasound, gamma-radiation, and microwave heating, and the effects of these energies upon its molecular and structural properties were characterised by gel permeation chromatography, viscometry, sugar analysis, FT-IR and NMR spectroscopic techniques. In dependence on the degradation methods and experimental conditions used, the decrease of the relative molecular mass (RMM) was accompanied with alteration of the primary structure. Depolymerisation by ultrasound at a frequency of 20 kHz yielded after 120 min products with RMM of about 131 x 10(3) without significant alteration of the primary structure of the polysaccharide. Intense degradation of XG started by microwave heating at pH 1.5 yielding polymers with RMM in the range of higher oligosaccharides, however, with changed sugar composition due to cleavage of the glycosyl side chains. At gamma-irradiation doses >40 kGy, next to chain cleavage, very high-molecular mass components exhibiting UV(254)-absorption were formed, and the RMM decreased to about 50 x 10(3) at the highest applied dose (100 kGy). The results of the comparative study suggest that ultrasonication was the most convenient procedure to decrease the RMM of xyloglucan to 130 x 10(3) and preserve the primary structure of the polysaccharide.     

Sonolysis of fluoro-, chloro-, bromo- and iodobenzene: a comparative study

The sonolysis at 520 kHz of the four monohalogenated benzenes, fluoro- (FB), chloro- (CB), bromo- (BB) and iodobenzene (IB) at different initial concentrations, 0.5, 1 and 2 mM, was studied. The sonolysis rate of all four compounds depends on the initial concentration. During sonolysis of FB, CB, BB and IB analogous apolar organic degradation products were determined, indicating that all four monohalogenated benzenes degrade following a similar degradation mechanism. The relative yield of the different degradation products was different, as was shown for the degradation product benzene. A previously developed kinetic model was applied to the sonolysis of the monohalogenated benzenes and a good correlation between experimental and simulated concentration versus time profiles was obtained for all four compounds. By comparing the influence of the different monohalogenated benzenes on their own sonolysis rate, it could be deduced that the proportionality between their concentration in the cavitation bubbles and their concentration in the bulk solution depends on their aqueous diffusion coefficient rather than on their Henry's law coefficient.     

Searches for new particles using cone and cluster jet algorithms: a comparative study

We discuss the reconstruction of the hadronic decays of heavy particles using jet algorithms. The ability to reconstruct the mass of the decaying particles is compared between a traditional cone-type algorithm and a recently proposed cluster-type algorithm. The specific examples considered are the semileptonic decays of a heavy Higgs boson at TeV, and of top quark-antiquark pairs at TeV. We find that the cluster algorithm offers considerable advantages in the former case, and a slight advantage in the latter. We briefly discuss the effects of calorimeter energy resolution, and show that a typical resolution dilutes these advantages, but does not remove them entirely.     

Mass spectrometry study of the kinetics of CdTe molecular-beam epitaxy: Part I. Cd, Te2, and CdTe

Surface processes in CdTe molecular-beam epitaxy were studied using in situ mass spectrometry. Modulated molecular Cd and Te₂ beams were used for measuring kinetic parameters. The experiments were performed at crystal temperatures of 600–730 K. The results were processed within a model in which condensation and evaporation occur through adsorption and desorption stages. The desorption rate was 2–10 s^?1 for Te₂ and more than 30 s^?1 for Cd. The CdTe evaporation activation energy and desorption energies were determined as E _ev = 1.1 eV, E _d (Cd) = 1.0 eV, and E _d (Te) = 0.6 eV. The adsorbate coverage was estimated as n(Cd) < 0.01 and n(Te) = 0.1–1 Te.     

MALDI-MS of drugs: Profiling,imaging, and steps towards quantitative analysis

Matrix-assisted laser desorption/ionization (MALDI) is a soft ionization technique which can be used in mass spectrometry to produce ions from biomolecules without inducing the fragmentation associated with traditional methods of ionization. When used with small molecules, the lack of fragmentation allows identification of specific molecules against a background of alternative signals; thus, for example, the presence of drug molecules and metabolites can be distinguished from a range of alternative biomolecules present within a tissue sample. Using highly collimated lasers in matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) allows imaging of a tissue sample whereby the laser is rastered across the sample and individual mass spectra are collected in a serial manner. Thus, the distribution of the molecules within the tissue sample can be presented in the form of a 2D image. While the detection of specific drug molecules and metabolites within biological samples has its uses, quantification of those same molecules would be of greater benefit in a clinical setting. However, accurate quantification presents additional challenges. We present an overview of the MALDI-MS technique followed by recent progress in profiling drugs and their metabolites through imaging drug distributions within tissues and finish with recent developments in the quantification of drugs in tissues by MALDI-MSI.     

Mass spectrometry study of the kinetics of CdTe molecular-beam epitaxy: Part II. Cd, Te2, Te, and CdTe

The results of an in situ mass-spectrometric study of surface processes occurring during CdTe molecular beam epitaxy are presented. The measurements of kinetic parameters are performed with modulated Cd and Te₂ molecular beams with an intensity of 0.1–5.0 ML/s at a crystal temperature of 550–730 K. The experimental results are treated using a model in which condensation and evaporation proceed through adsorption and desorption steps. The desorption rates are 2–15 and 150 s^?1 for Te₂ and Cd, respectively. The activation energy of CdTe “evaporation” is found to be 1.2 eV; the desorption energies are E _d(Cd) = 1.0 eV and E _d(Te₂) = 0.3 eV. The adsobate coverage with cadmium atoms and tellurium molecules is estimated to be n(Cd) < 0.01, n(Te₂) = 0.02–0.20, and n(Te) = 0.2–1.0.     

Nanosized ceria-based ceramics: a comparative study

Ce_(1−x)Gd/Sm _x O_2−δ (x = 0.05–0.2, GDC/SDC) nanometric powder was prepared by glycine-nitrates combustion synthesis, by strictly following uniformity in the preparation route. The thermochemical properties of the obtained precursor were studied by TGA/DTA. Crystallization of the fluorite phase occurred on heating at 800 °C or higher temperature. The grain size of calcined powder was found to be about 15 nm. Densification was studied as a function of dopant content. SDC was found more sinterable than GDC. Crystal structure and microstructure were characterized by means of X-ray diffraction (XRD) and scanning electron microscopy (SEM). Electrical characterization was carried out using the impedance spectroscopy method in the frequency range of 50 Hz–13 MHz. The bulk conductivity of SDC is higher than GDC pellet for all concentration ranges. The results were analyzed by using the concept of change of the chemical bond ionicity due to the replacement of the host by dopant. Guest/host ionic size, valence mismatch ratio and their consequences are counted semiquantitatively into the configurational and thermal entropy.     

Magnetism of free and supported clusters: a comparative study

The presented work investigates the differences in magnetic properties of free and supported clusters via ab-initio calculations. The electronic structure of the clusters was calculated using a spin polarized relativistic multiple-scattering Green’s function formalism. We focus on Fe clusters of 2–9 atoms, either free or supported by Ni(001), and on Co clusters of 2–7 atoms, either free or supported by Au(111). For the supported clusters, the spin and orbital magnetic moments depend on the cluster size nearly monotonically, while for the free clusters large quasi-oscillations of magnetic moments with the cluster size were observed. Similarly, for supported clusters, the local spin magnetic moments decrease nearly linearly with increasing coordination number, while for free clusters of the same size range the trend is much more complicated. These findings are consistent with the fact that the spectral distribution function contains much sharper features for free clusters than for supported clusters.      

Identification and assay of carbohydrates in olive drupes by cesium attachment electrospray tandem mass spectrometry (ESI-MS/MS)

Identification and assay of sugars in olive drupes during their ripening phase is evaluated by tandem mass spectrometry. Recent achievements have shown that the quality of an extra virgin olive oil can be directly correlated to the ripening degree of the drupes that is likely linked to their saccharides content. An innovation in this peculiar food chain is now proposed that considers a high throughput assessment of the carbohydrate content by a recently introduced protocol based on the gas-phase chemistry of sugar-cesium adducts by ESI-MS/MS. Copyright ? 2012 John Wiley & Sons, Ltd.     

Texture analysis of multiple sclerosis: a comparative study

The difficulty of using magnetic resonance imaging (MRI) to support early diagnosis of multiple sclerosis (MS) stems from the subtle pathological changes in the central nervous system (CNS). In this study, texture analysis was performed on MR images of MS patients and normal controls and a combined set of texture features were explored in order to better discriminate tissues between MS lesions, normal appearing white matter (NAWM) and normal white matter (NWM). Features were extracted from gradient matrix, run-length (RL) matrix, gray level co-occurrence matrix (GLCM), autoregressive (AR) model and wavelet analysis, and were selected based on greatest difference between different tissue types. The results of the combined set of texture features were compared with our previous results of GLCM-based features alone. The results of this study demonstrated that (1) with the combined set of texture features, classification was perfect (100%) between MS lesions and NAWM (or NWM), less successful (88.89%) among the three tissue types and worst (58.33%) between NAWM and NWM; (2) compared with GLCM-based features, the combined set of texture features were better at discriminating MS lesions and NWM, equally good at discriminating MS lesions and NAWM and at all three tissue types, but less effective in classification between NAWM and NWM. This study suggested that texture analysis with the combined set of texture features may be equally good or more advantageous than the commonly used GLCM-based features alone in discriminating MS lesions and NWM/NAWM and in supporting early diagnosis of MS.     

Tuning of pnicogen and chalcogen bonds by an aerogen-bonding interaction: a comparative ab initio study

Using high-level ab initio calculations, the cooperativity effects between an aerogen-bonding and a pnicogen- or chalcogen-bonding interactions are studied in ternary Y···PH₂CN···ZO₃ and Y···SHCN···ZO₃ complexes (Y?=?NH₃, N₂ and Z?=?Ar, Kr, Xe). A detailed analysis of the structures, interaction energies and bonding properties is performed on these systems. For each set of the complexes, a favourable cooperativity is observed between Z···N and P/S···N interactions, especially in complexes involving NH₃ and XeO₃ molecules. It is found that for a given Y or Z, the amount of cooperativity effects in Y···PH₂CN···ZO₃ complexes are important than Y···SHCN···ZO₃ ones. For each ternary complex considered, the effect of a Z···N aerogen bond on a P/S···N bond is more pronounced than that of a P/S···N bond on a Z···N bond. The mechanism of the cooperativity effects in the ternary complexes is studied by electron density difference, quantum theory of atoms in molecules and natural bond orbital analyses. The solvent effects are also studied on the interaction energy and cooperativity of Z···N and P/S···N bonds in the ternary systems.     

The study of zirconium alloy coatings produced by microarc oxidation using Rutherford and nuclear backscattering spectrometry

The effect of the electrolyte composition during microarc oxidation of the E110 zirconium alloy on the corrosion resistance of coatings is investigated using proton Rutherford backscattering spectrometry, nuclear backscattering spectrometry, and other methods.     

Identification and structural characterization of in vivo metabolites of ketorolac using liquid chromatography electrospray ionization tandem mass spectrometry (LC/ESI-MS/MS)

In vivo metabolites of ketorolac (KTC) have been identified and characterized by using liquid chromatography positive ion electrospray ionization high resolution tandem mass spectrometry (LC/ESI-HR-MS/MS) in combination with online hydrogen/deuterium exchange (HDX) experiments. To identify in vivo metabolites, blood urine and feces samples were collected after oral administration of KTC to Sprague-Dawley rats. The samples were prepared using an optimized sample preparation approach involving protein precipitation and freeze liquid separation followed by solid-phase extraction and then subjected to LC/HR-MS/MS analysis. A total of 12 metabolites have been identified in urine samples including hydroxy and glucuronide metabolites, which are also observed in plasma samples. In feces, only O-sulfate metabolite and unchanged KTC are observed. The structures of metabolites were elucidated using LC-MS/MS and MS(n) experiments combined with accurate mass measurements. Online HDX experiments have been used to support the structural characterization of drug metabolites. The main phase I metabolites of KTC are hydroxylated and decarbonylated metabolites, which undergo subsequent phase II glucuronidation pathways.