Discrimination of vegetation strata in a multi-layered Mediterranean forest ecosystem using height and intensity information derived from airborne laser scanning

Height and intensity information derived from Airborne Laser Scanning (ALS) was used to obtain a quantitative vertical stratification of vegetation in a multi-layered Mediterranean ecosystem. A new methodology for the separation of different vegetation strata was implemented using supervised classification of a two-dimensional feature space spanned by ALS return height (terrain corrected) and intensity. The classification was carried out using Gaussian mixture models tuned on a control plot. The approach was validated using extensive field measurements from treated plots, ranging from single vegetation strata to a more complex multi-layered ecosystem. Plot-level canopy profiles derived from ALS and from a geometric reconstruction based on field measurements were in very good agreement, with correlation coefficients ranging from 0.73 (for complex, 3-layered) to 0.96 (simple, single-layered). In addition, it was possible to derive plot-level information on layer height, vertical extent and coverage with absolute accuracies of some decimetres (simple plots) to a meter (complex plots) for both height and vertical extent and about 10 to 15% for layer coverage. The approach was then used to derive maps of the layer height, vertical extent and percentage of ground cover for a larger area, and classification accuracy was evaluated on a per-pixel basis. The method performed best for single-layered plots or dominant layers on multi-layered plots, obtaining an overall accuracy of 80 to 90%. For subdominant layers in the more complex plots, accuracies obtained were as low as 48%.Our results demonstrate the possibility of deriving qualitative (presence and absence of specific vegetation layers) and quantitative, physical data (height, vertical extent and ground cover) describing the vertical structure of complex multi-layered forest ecosystems using ALS-based height and intensity information.     

Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types

Molecular fingerprints have a long history in computational medicinal chemistry and continue to be popular tools for similarity searching. Over the years, a variety of fingerprint types have been introduced. We report an approach to identify preferred bit subsets in fingerprints of different design and “recombine” these bit segments into “hybrid fingerprints”. These compound class‐directed fingerprint representations are found to increase the similarity search performance of their parental fingerprints, which can be rationalized by the often complementary nature of distinct fingerprint features.     

Levels of PCBs and their metabolites in the serum of residents of a highly contaminated area in eastern Slovakia

The over-riding aim of the present investigation was to obtain information concerning exposure that can be used as a basis for studies on the health of individuals residing in the Michalovce area of eastern Slovakia which is heavily contaminated by polychlorinated biphenyls (PCBs). Accordingly, this work focused on determination of serum concentrations of hydroxylated (OH-PCBs) and methylsulfonyl-substituted (MeSO2-PCBs) metabolites of PCBs. One hundred and twenty-two men and women, 20-59 years of age, living in the contaminated area and 175 from the control Stropkov/Svidnik district were selected randomly from 2047 sampled individuals. Following a specially designed cleanup, the levels of various congeners of OH-PCBs and MeSO2-PCBs in their serum were quantitated by gas chromatography and mass spectrometry, with comparison to authentic reference standards. The median concentrations of PCB congeners and their OH-PCB and MeSO2-PCB metabolites were 2-3-fold higher in residents of Michalovce than in the control region. The levels of certain OH-PCB metabolites were in the same high range as those of individual PCB congeners, whereas the MeSO2-PCB levels were significantly lower. The PCB and their metabolites were present at slightly higher concentrations in men than in women, and the serum levels of PCBs and MeSO2-PCBs increased with increasing age. Thus, the environmental contamination resulting from previous industrial production of PCBs has led to elevated concentrations of PCBs and their metabolites in the serum of individuals living in the Michalovce area.     

Electrospray tandem mass spectrometry of intact beta-chain hemoglobin variants

In this report, we present data to illustrate how human hemoglobin (Hb) variants can be identified by electrospray tandem mass spectrometry (MS/MS) of the intact Hb chains following the one-step dilution of whole blood. MS/MS spectra were recorded on a series of intact beta-chain human Hb variants. The resultant spectra were interpreted, and using the information gleaned from the fragmentation patterns of known variants, two unknown beta-chain variants were characterized solely by this mass spectrometric method. Fragment ions that serve to identify beta-chain variants were identified. The fragmentation patterns of the intact beta-chain [M + 18H]18+ ions showed classical facile cleavages adjacent to acidic residues and N-terminal to proline residues, with Thr50-Pro51 being the most prominent cleavage site. Abundant product ions were formed by peptide bond cleavage in the regions close to the termini of the beta chain, the central region being less well-represented in the MS/MS spectra. Nearly 50% of the beta-chain primary structure could be determined by MS/MS of the intact chain. However, analysis of the Hb variants where mutations have occurred in the inner region (residues 58-111) of the beta globin proved to be difficult and required mass spectrometric analysis of their tryptic peptides for a complete identification.     

A multigrid solver for phase field simulation of microstructure evolution

This paper presents a semi-implicit numerical method for the simulation of grain growth in two dimensions with a multi-phase field model. To avoid the strong stability condition of traditional explicit methods, a first-order, semi-implicit discretisation scheme is employed, which offers a good compromise with regard to memory intensity and computational requirements. A nonlinear multigrid solver based on the Full Approximation Scheme is implemented to solve the equations resulting from this discretisation. Simulations with the multigrid solver show that the solver has grid size independent convergence properties and is faster than a standard first-order explicit solver. As such, the multigrid solver promises to be a reliable additional computational tool for the simulation of microstructural evolution. A comparison with existing alternatives remains, however, subject of further investigation. To validate the implementation, the results of specific test cases are studied.     

Oxidative metabolism of the mycotoxins alternariol and alternariol-9-methyl ether in precision-cut rat liver slices in vitro

Scope: Monohydroxylation of alternariol (AOH) and alternariol‐9‐methyl ether (AME) has previously been reported as a prominent metabolic route under cell‐free conditions. This pathway gives rise to several catechol metabolites and may therefore be of toxicological relevance. Methods and results: To clarify whether hydroxylation of AOH and AME occurs under in vivo‐like conditions in the presence of conjugation reactions, the metabolism of the Alternaria toxins has now been studied in precision‐cut rat liver slices. Four catechol metabolites of AOH and two of AME, together with several of their O‐methylation products, as catalyzed by catechol‐O‐methyl transferase, were clearly identified after incubation of the liver slices with AOH and AME. These metabolites were predominantly present as conjugates with glucuronic acid and/or sulfate. In preliminary studies with bile duct‐cannulated male rats dosed with AOH by gavage, the four monohydroxylated metabolites of AOH could also be demonstrated in the bile either as catechols or as O‐methyl ethers. Conclusion: These experiments clearly show that AOH and AME undergo catechol formation in vivo and warrant closer examination of the toxicological significance of this metabolic pathway.     

Comparison of toxicity and release rates of Cu and Zn from anti-fouling paints leached in natural and artificial brackish seawater

Biocide-containing anti-fouling paints are regulated and approved according to the added active ingredients, such as Cu. Biocide-free paints are considered to be less environmentally damaging and do not need an approval. Zn, a common ingredient in paints with the potential of causing adverse effects has received only minor attention. Laboratory experiments were conducted in artificial brackish seawater (ASW) and natural brackish seawater (NSW) to quantify release rates of Cu and Zn from biocide-containing and biocide-free labeled eroding anti-fouling paints used on commercial vessels as well as leisure boats. In addition, organisms from three trophic levels, the crustacean Nitocra spinipes, the macroalga Ceramium tenuicorne and the bacteria Vibrio fischeri, were exposed to Cu and Zn to determine the toxicity of these metals. The release rate of Cu in NSW was higher from the paints for professional use (3.2-3.6 µg cm⁻² d^− 1) than from the biocide leaching leisure boat paint (1.1 µg cm⁻² d^− 1). Biocide-free paints did leach considerably more Zn (4.4-8.2 µg cm⁻² d^− 1) than biocide-containing leisure boat paint (3.0 µg cm⁻² d^− 1) and ship paints (0.7-2.0 µg cm⁻² d^− 1). In ASW the release rates of both metals were notably higher than in NSW for most tested paints. The macroalga was the most sensitive species to both Cu (EC₅₀ = 6.4 µg l^− 1) and Zn (EC₅₀ = 25 µg l^− 1) compared to the crustacean (Cu, LC₅₀ = 2000 µg l^− 1 Zn, LC₅₀ = 890 µg l^− 1), and the bacteria (Cu, EC₅₀ = 800 µg l^− 1 and Zn, EC₅₀ = 2000 µg l^− 1). The results suggest that the amounts of Zn and Cu leached from anti-fouling paints may attain toxic concentrations in areas with high boat density. To fully account for potential ecological risk associated with anti-fouling paints, Zn as well as active ingredients should be considered in the regulatory process.