Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits,Strategies, and Prospects

The ab-initio crystal structure solution by powder diffraction data requires great efforts because of the collapse of the experimental information onto the one dimensional 2θ axis of the pattern. Different strategies will be described aiming at improving the process of extraction of the integrated intensities from the experimental pattern in order to make more straightforward the structure solution process by direct methods. Particular attention will be devoted to the EXPO program. Some of its performance will be analysed and results will be shown.     

Laser irradiation of oligosiloxane copolymer thin films functionalized with side chain bulky carbosilane moieties

Linear oligosiloxanes functionalized with bulky side chain tris(trimethylsilyl)hexyl (TTSH) substituents were transformed into cross-linked materials by UV 193 nm excimer pulsed laser ablation. The process occurred without any catalyst, by reactions of radicals formed in UV laser induced photolysis of side tris(trimethylsilyl)hexyl groups. Chemical changes were monitored by FTIR, LC/UV, GC/MS and solubility tests.     

Green Tax Reforms and Computational Economics A Do-it-yourself Approach

The double or even triple dividend hypothesis of green tax reforms has beena major issue of dispute in both the scientific community and the politicalarena during the last decade. Theoretical analysis has provided a number ofimportant qualitative insights to the debate but lacks of actual policyrelevance due to very restrictive assumptions. Applied research that takes thestep from stylized analytical to complex numerical models usually comes as ablackbox to non-expert modelers. This paper aims at bridging the gap betweenstylized theoretical work and numerical analysis. We develop a flexible,interactive simulation model which is accessible underhttp://brw.zew.de. Users can specify their own green tax reforms andevaluate the induced economic and environmental effects. Based on illustrativesimulations, we demonstrate the usefulness of our do-it-yourself approach fora better understanding of the double (triple) dividend hypothesis.     

Bioactive compounds in rye flours with different extraction rates

Rye flours with extraction rate of 100% (wholemeal flour), 95% (brown flour), 90% (brown flour) and 70% (light flour) were prepared in order to study the relation between flour extraction rates and content of bioactive compounds. The following compounds were analysed: total phenolic compounds (TPC), total flavonoids (TF), inositol hexaphosphate (IP6), reduced (GSH) and oxidized (GSSG) glutathione, tocopherols (T) and tocotrienols (T3). The reduced/oxidized glutathione status (GSH/GSSG) of the flours was examined as a potential index of flour resistance against oxidative stress. The following observations were made in relation to the flour extraction rates and bioactive compounds contents: (a) milling process caused decrease in content in TPC, TF, IP6, GSH and GSSG, T and T3, (b) the most resistant against oxidation processes were suggested a brown flours, then light and finally wholemeal flour, (c) the ratio of tocotrienols to tocopherols (T3/T) was the highest in rye flours with extraction rate of 100–90% whereas light flour was the poorest source of tocopherols and tocotrienols. The provided data support current trend to increase number of rye products from wholemeal or brown flours.     

Antiwear Action of Mineral Lubricants Modified by Conventional and Uncoventional Additives

The authors of this paper investigated the influence of esters of rapeseed oil fatty acids on the lubricating properties of mineral lubricants containing chosen AW/EP additives. Methyl esters, ethylene glycol esters, and glycerol esters as well as some commercial AW/EP packages based on zinc dialkyldithiophosphate, S–P organic compounds, and sulphurized esters of fatty acids were tested. The tribological tests were carried out with the use of a four-ball machine. Antiwear (AW) properties of tested compositions were determined using their limiting load of wear (G_oz(40)). It appears that the AW action of esters of rapeseed oil fatty acids depends on their structure. The best AW action is shown by compositions of mineral oil lubricants containing AW/EP additives and methyl esters of rapeseed oil fatty acids. The SEM/EDS analysis of the scar surface layer indicated that the presence of these esters in lubricants causes a change in the interaction between AW/EP additives and the metal surface. These observations were confirmed by the XPS surface analysis.     

On-Line LC-GC for the Analysis of the Minor Components in Edible Oils and Fats – The Direct Method Involving Silylation

The previous on-line LC-GC method for the direct analysis of the minor components in oils and fats (without cleavage of esters) was modified: The free alcohols/sterols were silylated instead of acylated, and the LC fraction transferred to GC is widened to range from the beginning of the LC chromatogram up to the sterol esters. Silylation eliminated the problem that acylation may esterify some free alcohols with free fatty acids from the oil if the oil or fat is of high acidity. Widening of the LC fraction to include squalene and the tocopherols added information to that previously obtained.     

Analysis of a homologous series of non-reducing oligosaccharides from Arnica montana L. Roots

The oligosaccharide component compositions of a series of non-reducing oligosaccharides extracted from the roots of Arnica montana L. has been determined by gel permeation chromatography (g.p.c.). The range of oligosaccharides present was found to extend beyond the octasaccharide previously reported. with 16% to 19% of the oligosaccharides having a degree of polymerisation of between 11 and 19 and almost 3% having a degree of polymerisation greater than 20. The chromatographic behaviour of this series of oligosaccharides is compared with that observed for series of D-gluco-oligosaccharides.     

Identifying a putative common binding site shared by substance P receptor and an anti-substance P monoclonal antibody

Substance P G-protein coupled receptor and the antigen recognitionsite of a monoclonal antibody raised against substance P sharea stretch of five contiguous identical amino acids. This observationprompted us to build an atomic model of both the receptor andthe antibody and to analyse their common features. In particular,we report here that a pocket of similar size and compositionis present in both proteins, strongly suggesting a similarityin the mode of binding of both macromolecules to substance P.From the analysis of our models, the available data on the modeof binding of the antibody to substance P and recent data onsubstance P receptor mutants, we concluded that the pocket isvery likely to be involved in binding of the C-terminal 'messagesequence' of the tachykinin. This allowed us to suggest specificsite-directed mutants of the receptor which should shed somelight on the mechanism of peptide recognition by G-protein coupledreceptors.     

Identification environment and robust forecasting for nonlinear time series

In this paper, the methods of time series for nonlinearity are briefly surveyed, with particular attention paid to a new test design based on a neural network specification. The proposed integrated expert system contains two main components: an identification environment and a robust forecasting design. The identification environment can be viewed as a integrated dynamic design in which cognitive capabilities arise as a direct consequence of their self-organizational properties. The integrated framework used for discussing the similarities and differences in the nonlinear time series behavior is presented. Moreover, its performance in prediction proves to be superior than the former work. For the investigation of robust forecasting, we perform a simulation study to demonstrate the applicability and the forecasting performance.