Atomistic modelling of the Fe-Cr-C system

For the purpose of modelling the impact of carbon on radiation damage phenomena in steels, we have performed an extensive set of first principle calculations on the Fe-Cr-C system. The calculated solution and diffusion enthalpies of carbon in iron and in chromium agree well with experimental data, as do the relative formation energies of mono-carbides, cementite, Hägg and M₂₃C₆ carbides. Our data further indicate that interstitial carbon is attracted to a solute iron atom in bcc chromium, while the reaction between carbon and a solute chromium atom in bcc iron is repulsive. An empirical potential fitted to data for iron carbides is capable of reproducing melting behaviour of cementite, while the predicted interaction with point defects agrees less well with DFT data than a potential recently published by Hepburn and Ackland.     

Regioisomeric structure determination of alpha- and gamma-linolenoyldilinoleoylglycerol in blackcurrant seed oil by silver ion high-performance liquid chromatography and mass spectrometry

Gamma-linolenic acid (Gla) and oils containing Gla have evident positive effects on a variety of disorders, and therefore, the structure of triacylglycerols (TAGs) containing Gla is of special interest. The regioisomeric structures of TAGs 18:3(n-3)/18:2/18:2 (Ala/L/L) and 18:3(n-6)/18:2/18:2 (Gla/L/L) in blackcurrant seed oil were determined by Ag-HPLC/APCI-MS and Ag-HPLC/ESI-MS/MS techniques. In the latter, silver ion adducts were prepared by adding silver nitrate to the postcolumn flow. A new Ag-HPLC solvent system containing nonchlorinated solvents for the separation of Gla- and Ala-containing TAGs is introduced. Ag-HPLC separation of Ala/L/L and Gla/L/L was sufficient and regioisomers sn-LnLL + sn-LLLn and sn-LLnL (Ln, linolenic acid) could be differentiated well with the MS methods used. No discrimination was made between the sn-1 and sn-3 positions. The results show that the methods used are suitable to discriminate and determine the regioisomeric structure of TAGs. The regioisomeric structure of TAG with the fatty acid combination Gla/L/L in blackcurrant seed oil was considered to be practically random (32.7-37.8% of sn-LGlaL). In the fatty acid combination Ala/L/L, the regioisomeric structure is nonrandom (7.3-12.1% of sn-LAlaL) with Ala preferentially in a primary position. It can be concluded that the positional distribution of Ala and Gla is different in Ln/L/L TAGs of blackcurrant seed oil.     

Clustering based on conditional distributions in an auxiliary space.

We study the problem of learning groups or categories that are local in the continuous primary space but homogeneous by the distributions of an associated auxiliary random variable over a discrete auxiliary space. Assuming that variation in the auxiliary space is meaningful, categories will emphasize similarly meaningful aspects of the primary space. From a data set consisting of pairs of primary and auxiliary items, the categories are learned by minimizing a Kullback-Leibler divergence-based distortion between (implicitly estimated) distributions of the auxiliary data, conditioned on the primary data. Still, the categories are defined in terms of the primary space. An online algorithm resembling the traditional Hebb-type competitive learning is introduced for learning the categories. Minimizing the distortion criterion turns out to be equivalent to maximizing the mutual information between the categories and the auxiliary data. In addition, connections to density estimation and to the distributional clustering paradigm are outlined. The method is demonstrated by clustering yeast gene expression data from DNA chips, with biological knowledge about the functional classes of the genes as the auxiliary data.     

Impact and visibility of Norwegian,Finnish and Spanish journals in the fields of humanities

Scientometrics - This article analyses the impact and visibility of scholarly journals in the humanities that are publishing in the national languages in Finland, Norway and Spain. Three types of...     

Ultrasonic assessment of cortical bone thickness in vitro and in vivo

In osteoporosis, total bone mass decreases and the thickness of the cortical layer diminishes in the shafts of the long bones. In this study, a simple ultrasonic in vivo method for determining the thickness of the cortical bone layer was applied, and the suitability of two different signal analysis techniques, i.e., envelope and cepstral methods, for measuring cortical thickness was compared. The values of cortical thickness, as determined with both techniques, showed high linear correlations (r ges 0.95) with the thickness values obtained from in vitro measurements with a caliper or in vivo measurements by peripheral quantitative CT (pQCT). No systematic errors that could be related to the cortical thickness were found. The in vivo accuracy of the measurements was 6.6% and 7.0% for the envelope and cepstral methods, respectively. Further, the in vivo precision for the envelope and cepstral methods was 0.26 mm and 0.28 mm, respectively. Although the results are similar for both of the techniques, the simplicity of the envelope method makes it more attractive for clinical applications. In conclusion, a simple ultrasound measurement provides an accurate estimate of the cortical bone thickness. The techniques investigated may have clinical potential for osteoporosis screening and therefore warrant more extensive clinical investigations with healthy and osteoporotic individuals.     

Variation among and within mountain birch trees in foliage phenols,carbohydrates, and amino acids,and in growth ofEpirrita autumnata larvae

Leaf quality of the mountain birch (Betula pubescens ssp.tortuosa) for herbivores was studied at several hierarchical levels: among trees, among ramets within trees, among branches within ramets, and among short shoots within branches. The experimental units at each level were chosen randomly. The indices of leaf quality were the growth rate of the larvae of a geometrid,Epirrita autumnata, and certain biochemical traits of the leaves (total phenolics and individual phenolic compounds, total carbohydrates and individual sugars, free and protein-bound amino acids). We also discuss relationships between larval growth rate and biochemical foliage traits. Larval growth rates during two successive years correlated positively at the level of tree, the ramet, and the branch, indicating that the relationships in leaf quality remained constant between seasons both among and within trees. The distribution of variation at different hierarchical levels depended on the trait in question. In the case of larval growth rate, ramets and short shoots accounted for most of the explained variation. In the case of biochemical compounds, trees accounted for most of the variance in the content of total phenolics and individual low-molecular-weight phenolics. In the content of carbohydrates (total carbohydrates, starch, fructose, glucose, and sucrose) and amino acids, variation among branches was generally larger than variation among trees. Variation among ramets was low for most compounds. No single leaf trait played a paramount role in larval growth. Secondary compounds, represented by phenolic compounds, or primary metabolites, particularly sugars, may both be important in determining the suitability of birch leaves for larvae. If phenols are causally more important, genet-specific analyses of foliage chemistry are needed. If sugars are of primary importance, within-genet sampling and analysis of foliage chemistry are necessary.     

Second-harmonic generation imaging of metal nano-objects with cylindrical vector beams

We introduce an imaging technique based on second-harmonic generation with cylindrical vector beams that is extremely sensitive to three-dimensional orientation and nanoscale morphology of metal nano-objects. Our experiments and second-harmonic field calculations based on frequency-domain boundary element method are in very good agreement. The technique provides contrast for structural features that cannot be resolved by linear techniques or conventional states of polarization and shows great potential for simple and cost-effective far-field optical imaging in plasmonics.     

Young citizens’ knowledge and perceptions of bioenergy and future policy implications

In the past few years extensive discussions on bioenergy has been both positive and negative. In Europe, the image of bioenergy appears to be low with lack of broad public support. Previous studies show that younger people are unsure about many issues surrounding renewable energy. The aim of this study was to investigate the knowledge and perceptions of bioenergy among pupils in North Karelia, Finland. Data drawn from 495 ninth grade students indicate that the majority of them lack in-depth knowledge about different renewable energy sources, including bioenergy. Only a small percentage has a ‘high’ level of knowledge about bioenergy and the majority indicates critical perceptions of it. Statistically significant gender differences are not apparent. Girls appear to be more knowledgeable than boys. Results also show a clear ‘urban’ and ‘rural’ difference in perceptions of bioenergy. Perceptions of urban respondents being more positive than that of their rural counterparts. Developing collaboration between future bioenergy policies and bioenergy education for younger citizens is necessary for their engagement in critical debates on bioenergy.     

Multiple ionization mass spectrometry strategy used to reveal the complexity of metabolomics

A multiple ionization mass spectrometry strategy is presented based on the analysis of human serum extracts. Chromatographic separation was interfaced inline with the atmospheric pressure ionization techniques electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) in both positive (+) and negative (-) ionization modes. Furthermore, surface-based matrix-assisted laser desorption/ionization (MALDI) and desorption ionization on silicon (DIOS) mass spectrometry were also integrated with the separation through fraction collection and offline mass spectrometry. Processing of raw data using the XCMS software resulted in time-aligned ion features, which are defined as a unique m/z at a unique retention time. The ion feature lists obtained through LC-MS with ESI and APCI interfaces in both +/- ionization modes were compared, and unique ion tables were generated. Nonredundant, unique ion features, were defined as mass numbers for which no mass numbers corresponding to [M + H](+), [M - H](-), or [M + Na](+) were observed in the other ionization methods at the same retention time. Analysis of the extracted serum using ESI for both (+) and (-) ions resulted in >90% additional unique ions being detected in the (-) ESI mode. Complementing the ESI analysis with APCI resulted in an additional approximately 20% increase in unique ions. Finally, ESI/APCI ionization was combined with fraction collection and offline-MALDI and DIOS mass spectrometry. The parts of the total ion current chromatograms in the LC-MS acquired data corresponding to collected fractions were summed, and m/z lists were compiled and compared to the m/z lists obtained from the DIOS/MALDI spectra. It was observed that, for each fraction, DIOS accounted for approximately 50% of the unique ions detected. These results suggest that true global metabolomics will require multiple ionization technologies to address the inherent metabolite diversity and therefore the complexity in and of metabolomics studies.