Descriptive statistics for multivariate distributions

The purpose of this paper is to study the concepts location, scatter, skewness and kurtosis of multivariate distributions. Measures of these properties are introduced which include some new generalizations of well-known univariate statistics. Previous work is briefly reviewed.     

Atomic and electronic structure of gold clusters: understanding flakes, cages and superatoms from simple concepts

Atomic structure and electronic structure are intimately interrelated properties of nanoclusters and nanoparticles, defining their stability, electronic, optical and chemical properties, in other words, their usability as potential components for nanoscale devices. This tutorial review attempts to describe the development in understanding the structures of bare and ligand-protected gold clusters over the past decade, based on selected density-functional-theory calculations. This review should be of interest both to newcomers in the field and to an interdisciplinary community of researchers working in synthesis, characterization and utilization of ligand-protected gold clusters.     

Spectral analysis of 1H coupled 13C spectra of the amino acids: adaptive spectral library of amino acid 13C isotopomers and positional fractional 13C enrichments

The natural abundance 1H-coupled 13C NMR spectra of all proteogenic amino acids were measured in D2O at pH* 1. The accurate 1H,13C spin-spin coupling constants were analyzed using total-line-shape fitting. The obtained spectral parameters can be used to establish a spectral library of amino acid 13C isotopomers. The adaptive spectral library principle is introduced and discussed in this article. The simulated spectra can be applied to quantification of 13C isotopomer mixtures of amino acids and, thus, for exploring metabolic pathways. Also a protocol for amino acid 13C isotopomer metabolomic profiling in 13C labeled glucose feeding experiments is outlined. The approach is suggested to give invaluable information about positional fractional 13C enrichments, which are not easily available by any other method.     

Studies of a Large Odd‐Numbered Odd‐Electron Metal Ring: Inelastic Neutron Scattering and Muon Spin Relaxation Spectroscopy of Cr8Mn

The spin dynamics of Cr₈Mn, a nine‐membered antiferromagnetic (AF) molecular nanomagnet, are investigated. Cr₈Mn is a rare example of a large odd‐membered AF ring, and has an odd‐number of 3d‐electrons present. Odd‐membered AF rings are unusual and of interest due to the presence of competing exchange interactions that result in frustrated‐spin ground states. The chemical synthesis and structures of two Cr₈Mn variants that differ only in their crystal packing are reported. Evidence of spin frustration is investigated by inelastic neutron scattering (INS) and muon spin relaxation spectroscopy (μSR). From INS studies we accurately determine an appropriate microscopic spin Hamiltonian and we show that μSR is sensitive to the ground‐spin‐state crossing from S=1/2 to S=3/2 in Cr₈Mn. The estimated width of the muon asymmetry resonance is consistent with the presence of an avoided crossing. The investigation of the internal spin structure of the ground state, through the analysis of spin‐pair correlations and scalar‐spin chirality, shows a non‐collinear spin structure that fluctuates between non‐planar states of opposite chiralities.     

Comprehensive Two-Dimensional Gas Chromatography–Mass Spectrometry Analysis of Exhaled Breath Compounds after Whole Grain Diets

Exhaled breath is a potential noninvasive matrix to give new information about metabolic effects of diets. In this pilot study, non-targeted analysis of exhaled breath volatile organic compounds (VOCs) was made by comprehensive two-dimensional gas chromatography–mass spectrometry (GCxGC-MS) to explore compounds relating to whole grain (WG) diets. Nine healthy subjects participated in the dietary intervention with parallel crossover design, consisting of two high-fiber diets containing whole grain rye bread (WGR) or whole grain wheat bread (WGW) and 1-week control diets with refined wheat bread (WW) before both diet periods. Large interindividual differences were detected in the VOC composition. About 260 VOCs were detected from exhaled breath samples, in which 40 of the compounds were present in more than half of the samples. Various derivatives of benzoic acid and phenolic compounds, as well as some furanones existed in exhaled breath samples only after the WG diets, making them interesting compounds to study further.     

Ultrasonically aided mineral processing technique for remediation of soil contaminated by heavy metals

In this study, power ultrasound was used as aiding method for the mineral processing technique, which have recently been developed for the remediation of soil contaminated by heavy metal containing bullets, their broken parts and alteration products. Power ultrasound was used to disperse the soil to remove metals and metal compounds from soil particle surfaces instead of attrition conditioning. The soil diluted with water was treated using 22 kHz ultrasound power of 100 W up to 500 W. The effect of different ultrasonic treatment time and pulsation of ultrasound were studied on the purity of sink and float fractions in heavy medium separation process, screen fractions, and mineral concentrates and tailings from flotation process. Ultrasound enhanced the remediation of soil fractions in all the studied cases. Optimisation of the ultrasonic power will be done in the continuation study.     

Stable carbon isotopic composition of peat columns,subsoil and vegetation on natural and forestry-drained boreal peatlands

ABSTRACT

We studied natural and forestry-drained peatlands to examine the effect of over 34 years lowered water table on the δ¹³C values of vegetation, bulk peat and subsoil. In the seven studied sites, δ¹³C in the basal peat layer was 1.1 and 1.2?‰ lower than that of the middle-layer and surface layer, respectively. Furthermore, there was a positive correlation between the δ¹³C values of the basal and surface peat layers, possibly due to carbon (C) recycling within the peat column. In the same mire complex, natural fen peat δ¹³C values were lower than those of the nearby bog, possibly due to the dominance of vascular plants on fen and the generally larger share of recycled C in the fens than in the bogs. Furthermore, natural and 51 years previously drained fen and bog, on the opposite sides of a ditch on the same mire complex, showed no significant differences in δ¹³C values. Plant δ¹³C values were lower, while δ¹³C values of subsoil were higher in the drained than in the natural site of the fen.     

Frequency-domain Fourier-transform terahertz spectroscopy of the single-molecule magnet (NEt4)[Mn2(5-Brsalen)2(MeOH)2Cr(CN)6

We have investigated the novel single-molecule magnet (NEt(4))[Mn(2)(5-Brsalen)(2)(MeOH)(2)Cr(CN)(6)] (1; 5-Brsalen = N,N'-ethylenebis(5-bromosalicylidene)iminato anion) using spectroscopic as well as magnetization and susceptibility measurements. Frequency-domain Fourier-transform terahertz electron paramagnetic resonance (FDFT THz-EPR) based on the generation of THz radiation from a synchrotron in combination with inelastic neutron scattering (INS) allows for the discrimination between intermultiplet and intramultiplet transitions. Together with ac/dc magnetic susceptibility measurements the obtained set of data provides a complete characterization of the lowest energetic magnetic excitations. We find that the new compound 1 exhibits much weaker intermolecular interactions than found in the closely related compound: K[Mn(2)(5-Brsalen)(2)(H(2)O)(2)Cr(CN)(6)] (2). Furthermore, two phonon lines in the vicinity of the magnetic excitations are detected.     

Nanostructures increase water droplet adhesion on hierarchically rough superhydrophobic surfaces

Hierarchical roughness is known to effectively reduce the liquid-solid contact area and water droplet adhesion on superhydrophobic surfaces, which can be seen for example in the combination of submicrometer and micrometer scale structures on the lotus leaf. The submicrometer scale fine structures, which are often referred to as nanostructures in the literature, have an important role in the phenomenon of superhydrophobicity and low water droplet adhesion. Although the fine structures are generally termed as nanostructures, their actual dimensions are often at the submicrometer scale of hundreds of nanometers. Here we demonstrate that small nanometric structures can have very different effect on surface wetting compared to the large submicrometer scale structures. Hierarchically rough superhydrophobic TiO(2) nanoparticle surfaces generated by the liquid flame spray (LFS) on board and paper substrates revealed that the nanoscale surface structures have the opposite effect on the droplet adhesion compared to the larger submicrometer and micrometer scale structures. Variation in the hierarchical structure of the nanoparticle surfaces contributed to varying droplet adhesion between the high- and low-adhesive superhydrophobic states. Nanoscale structures did not contribute to superhydrophobicity, and there was no evidence of the formation of the liquid-solid-air composite interface around the nanostructures. Therefore, larger submicrometer and micrometer scale structures were needed to decrease the liquid-solid contact area and to cause the superhydrophobicity. Our study suggests that a drastic wetting transition occurs on superhydrophobic surfaces at the nanometre scale; i.e., the transition between the Cassie-Baxter and Wenzel wetting states will occur as the liquid-solid-air composite interface collapses around nanoscale structures. Consequently, water adheres tightly to the surface by penetrating into the nanostructure. The droplet adhesion mechanism presented in this paper gives valuable insight into a phenomenon of simultaneous superhydrophobicity and high water droplet adhesion and contributes to a more detailed comprehension of superhydrophobicity overall.     

Fourier Transform Infrared Spectroscopy of Aliphatic bis(Amidinohydrazones) and Their Deuterated Analogues

The first study on the infrared spectroscopy of the bis(amidinohydrazones) of various glyoxals is reported. The compounds studied include the antileukemic agents glyoxal bis(amidinohydrazone) and methylglyoxal bis(amidinohydrazone) (Mitoguazone) as well as seven mono-and dialkylglyoxal analogues thereof. Free bases as well as doubly protonated species (divalent salts) were investigated. Selectively deuterated analogues were also studied and were synthesized by exchanging nitrogen-bound hydrogen atoms for deuterium atoms. The effects of substituents, protonation and deuteration on the FT-IR spectra of the compounds are discussed.