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  • Other Sources  (76)
  • 5 Abbey Square, Chester, Cheshire CH1 2HU, England  (38)
  • John Wiley & Sons, Ltd.  (38)
  • English  (76)
  • 1
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    Crystal structure of a calcium(II)–pyrroloquinoline quinone (PQQ) complex outside a protein environment (2021)
    5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-04-14
    Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases, and has been known for over 30 years. Crystal structures of Ca–MDH enzymes (MDH is methanol dehydrogenase) have been known for some time; however, crystal structures of PQQ with biorelevant metal ions have been lacking in the literature for decades. We report here the first crystal structure analysis of a Ca–PQQ complex outside the protein environment, namely, poly[[undecaaquabis(μ‐4,5‐dioxo‐4,5‐dihydro‐1H‐pyrrolo[2,3‐f]quinoline‐2,7,9‐tricarboxylato)tricalcium(II)] dihydrate], {[Ca3(C14H3N2O8)2(H2O)11]·2H2O}n. The complex crystallized as Ca3PQQ2·13H2O with Ca2+ in three different positions and PQQ3−, including an extensive hydrogen‐bond network. Similarities and differences to the recently reported structure with biorelevant europium (Eu2PQQ2) are discussed.
    Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases. The crystal structure of a Ca–PQQ complex (Ca3PQQ2·13H2O) is reported for the first time outside a protein environment. image
    Description: research
    Keywords: 548 ; pyrroloquinoline quinone ; calcium ; PQQ ; methanol dehydrogenase ; crystal structure ; FID-GEO-DE-7
    Language: English
    Type: article , publishedVersion
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  • 2
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    Feasibility of pXRF to evaluate chosen heavy metals in soil highly influenced by municipal waste disposal—A monitoring study of a former sewage farm (2022)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2022-04-04
    Description: Sewage disposal onto agricultural land may result in the high accumulation of organic wastes, which questions the applicability of typical elemental analysis used for the soil components. To monitor the contamination status of agricultural soils at a former sedimentation basin, after the long‐term cessation of wastewater irrigation, 110 locations (15–20 cm depth) and 4 boreholes (up to 100 cm depth) were sampled to determine pH, loss on ignition, and concentration of Ni, Cu, Pb, Zn, and Cr. Additionally, the applicability of portable X‐ray fluorescence (pXRF) for the soil samples highly influenced by the organic wastes was evaluated. The study revealed the presence of a relatively homogenous sewage waste layer (depth of 20 cm), characterized by slightly acidic to neutral pH (6.3–7.5), high organic matter (OM) accumulation (up to 49%), and elevated concentration (mg kg −1) ranges between: Pb (5–321), Cu (31–2828), Ni (10–193), Cr (14–966), and Zn (76–6639). The pXRF analysis revealed metal concentration increase in mineral samples (up to 50%). The regression models and correction factors demonstrated high correlation and significance of pXRF measurement with response to increasing OM content, with the lowest r 2 = 0.86 obtained for Ni. Correlation of pXRF and AES measurement illustrated element‐dependent response for soils high in organics. Zn, Cu, and Cr pXRF analysis led to a slight underestimation in lower values, but overall good correlations (0.87; 0.89; and 0.88 respectively). Pb and Ni pXRF measurement revealed higher deviation from the reference in both lower and higher concentrations (0.74 and 0.70, respectively).
    Description: German Federation of Industrial Research Associations http://dx.doi.org/10.13039/501100002723
    Description: Federal Ministry for Economic Affairs and Energy http://dx.doi.org/10.13039/501100006360
    Keywords: ddc:577.14
    Language: English
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  • 3
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    On incoherent diffractive imaging (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2022-04-07
    Description: Incoherent diffractive imaging (IDI) promises structural analysis with atomic resolution based on intensity interferometry of pulsed X‐ray fluorescence emission. However, its experimental realization is still pending and a comprehensive theory of contrast formation has not been established to date. Explicit expressions are derived for the equal‐pulse two‐point intensity correlations, as the principal measured quantity of IDI, with full control of the prefactors, based on a simple model of stochastic fluorescence emission. The model considers the photon detection statistics, the finite temporal coherence of the individual emissions, as well as the geometry of the scattering volume. The implications are interpreted in view of the most relevant quantities, including the fluorescence lifetime, the excitation pulse, as well as the extent of the scattering volume and pixel size. Importantly, the spatiotemporal overlap between any two emissions in the sample can be identified as a crucial factor limiting the contrast and its dependency on the sample size can be derived. The paper gives rigorous estimates for the optimum sample size, the maximum photon yield and the expected signal‐to‐noise ratio under optimal conditions. Based on these estimates, the feasibility of IDI experiments for plausible experimental parameters is discussed. It is shown in particular that the mean number of photons per detector pixel which can be achieved with X‐ray fluorescence is severely limited and as a consequence imposes restrictive constraints on possible applications.
    Description: Starting from a simple model of stochastic fluorescence emission, a theory is derived of contrast formation and signal‐to‐noise ratio for incoherent diffractive imaging; its feasibility for plausible experimental parameters is discussed. image
    Keywords: ddc:548
    Language: English
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  • 4
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    Habitat availability determines food chain length and interaction strength in food webs of a large lowland river (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2022-04-07
    Description: Many large rivers used for navigation have lost their hydromorphological heterogeneity, which has led to the widespread loss of native biodiversity and the concurrent establishment of non‐native communities. While the effects on biodiversity are well‐described, we know little about how the loss of natural habitats and the restructuring of communities cumulate into effects on riverine food webs. We constructed binary and ingestion webs for benthic macroinvertebrates and their resources in the Elbe River (Germany) and compared if food chain length, food web complexity, robustness, ingestion rates, and consumer‐resource interaction strength differ among three shoreline engineering practices. Food webs at profoundly altered shorelines were significantly less complex and had significantly shorter food chains than the food web at the semi‐natural shoreline. However, food web robustness to a simulated loss of species was comparable at all shorelines. Total ingestion rates were up to eight times lower at highly altered shorelines due to significantly lower ingestion rates by native species. Predator–prey interaction strength was comparable among shorelines due to higher shares of non‐native predators, indicating that non‐native predators can be functionally equivalent to native predators. We attributed the observed food web differences to the absence of complex habitats at profoundly altered shorelines and the accompanied absence of specialized consumers. Our study provides empirical evidence that hydromorphological modifications reduce the efficiency of food webs to control organic matter dynamics and may ultimately affect the provisioning of riverine ecosystem services.
    Keywords: ddc:339.95 ; ddc:551.483
    Language: English
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  • 5
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    Adoption of multiple sustainable land management practices among irrigator rural farm households of Ethiopia (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2022-04-01
    Description: Using a household and plot‐level survey conducted in Ethiopia, this study analyses the difference in farmers' adoption of sustainable land management (SLM) practices between their rainfed and irrigated plots. The paper also investigates the varying influence of different types of irrigation water management systems and associated irrigation technologies on the adoption of SLM practices in irrigated plots. After controlling for heterogeneity among different irrigation water management systems and technologies, we found that access to irrigation play major role in enhancing farmers' motivation to adopt more SLM practices. Furthermore, the combined effect of irrigation water management system and irrigation technology on type and number of SLM practices adopted is quite varied and very significant. The evidence highlights that farmers adopt more SLM practices in their plots with pump irrigation compared with those plots where gravity irrigation is applied because pump irrigation systems enhance complementarities with SLM practices. Finally, the findings underscore that the type of irrigation water management and the irrigation technology applied play an important role in restoring degraded lands and maintaining soil fertility, even when farmers' adoption of irrigation was not explicitly triggered by concerns for soil health.
    Description: Center for Development Research (ZEF), University of Bonn
    Description: CGIAR Research Program on Water, Land, and Ecosystems
    Description: Deutscher Akademischer Austauschdienst (DAAD) http://dx.doi.org/10.13039/501100001655
    Description: Dr. Hermann Eiselen Doctoral Program of the Foundation Fiat
    Description: Federal Ministry for Economic Cooperation and Development (BMZ) of Germany, The Water‐Energy‐Food Nexus: Global, Basin and Local Case Studies of Resource Use Efficiency Under Growing Natural Resource Scarcity
    Keywords: ddc:631
    Language: English
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  • 6
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    The HydroEcoSedimentary tool: An integrated approach to characterise interstitial hydro‐sedimentary and associated ecological processes (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2022-04-01
    Description: Increased deposition of fine sediments in rivers and streams affects a range of key ecosystem processes across the sediment–water interface, and it is a critical aspect of river habitat degradation and restoration. Understanding the mechanisms leading to fine sediment accumulation along and across streambeds and their effect on ecological processes is essential for comprehending human impacts on river ecosystems and informing river restoration. Here, we introduce the HydroEcoSedimentary tool (HEST) as an integrated approach to assess hydro‐sedimentary and ecologically relevant processes together. The HEST integrates the estimation of sedimentary processes in the interstitial zone, as well as hydraulic, geochemical and ecological assessments, with a focus on brown trout early life stages. Compared to other methods, the HEST expands the possibilities to monitor and quantify fine sediment deposition in streambeds by differentiating between vertical, lateral and longitudinal infiltration pathways, and distinguishing between the depth (upper vs. lower layers) at which interstitial processes occur within the sediment column. By testing the method in two rivers with different degrees of morphological degradation, we detail the possible measurements and uses of the HEST, demonstrate its feasibility and discuss its reliability.
    Description: Alexander von Humboldt‐Stiftung http://dx.doi.org/10.13039/100005156
    Description: Bavarian State Ministry of Science and Arts (Bayerisches Staatsministerium für Wissenschaft und Kunst)
    Keywords: ddc:551.48 ; ddc:550.724
    Language: English
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  • 7
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    The effect of stream shading on the inflow characteristics in a downstream reservoir (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2022-04-01
    Description: In thermally stratified reservoirs, inflows form density currents according to the interplay between inflow temperature and reservoir stratification. The temperature of inflowing water is affected by catchment properties, including shading by riparian vegetation. We hypothesize that the degree of shading in the catchment can affect the inflow dynamics in downstream reservoirs by changing inflow temperature and consequently the nature of the density current. We test it for a subtropical drinking water reservoir by combining catchment‐scale hydrological and stream temperature modeling with observations of reservoir stratification. We analyze the formation of density currents, defined as under, inter and overflow, for scenarios with contrasting shading conditions in the catchment. Inflow temperatures were simulated with the distributed water‐balance model LARSIM‐WT, which integrates heat‐balance and water temperature. River temperature measurements and simulations are in good agreement with a RMSE of 0.58°C. In simulations using the present state of shading, underflows are the most frequent flow path, 63% of the annual period. During the remaining time, river intrusion form interflows. In a scenario without stream shading, average inflow temperature increased by 2.2°C. Thus, interflows were the most frequent flow path (51%), followed by underflows (34%) and overflows (15%). With this change, we would expect a degradation of reservoir water quality, as overflows promote longer periods of anoxia and nutrient loads would be delivered to the photic zone, a potential trigger for algae blooms. This study revealed a potentially important, yet unexplored aspect of catchment management for controlling reservoir water quality.
    Description: Bundesministerium für Bildung und Forschung http://dx.doi.org/10.13039/501100002347
    Description: https://doi.org/10.5281/zenodo.4746288
    Keywords: ddc:628.1 ; ddc:551.48
    Language: English
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  • 8
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    Impact of a large artificial lake on regional climate: A typical meteorological year Meso‐NH simulation results (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2022-04-01
    Description: Large artificial lakes and reservoirs affect the meteorological regime of the shore area and the local climate takes on a number of new features that were previously absent. This work focuses on the weather impact of the Alqueva reservoir, the largest artificial lake in Western Europe. An extensive set of numerical simulations using Meso‐NH mesoscale atmospheric model coupled with FLake (Freshwater Lake) scheme was carried out. The simulations covered a 12‐month period that was chosen to compose a so‐called Typical Meteorological Year. This artificial time period is meant to represent the typical meteorological conditions in the region and the model results are used to assess the changes in the local climate. To evaluate the raw impact of the reservoir, two different scenarios of simulations were compared: (A) with the reservoir as it exists nowadays and (B) without the reservoir using the older surface dataset. The results show decrease of air temperature during daytime (10–9°C) and nighttime increase (up to 10°C). In nearest towns, daily maximum temperature decreased and daily minimum temperature increased, which refers to milder weather conditions. Alqueva mainly showed suppression in fog formation in the nearby area. Local breeze regime was studied and monthly lake/land breezes were described.
    Description: Large lakes and artificial reservoirs can affect the meteorological regime of their coastal areas and impact the local climate. This work focuses on the weather impact of the Alqueva reservoir, the largest artificial lake in Western Europe, studied on the basis of mesoscale atmospheric modelling data over the 12‐month period composed in a typical meteorological year for the region of interest.
    Description: ALOP project
    Description: COMPETE 2020 ICT project
    Description: Fundação para a Ciência e a Tecnologia http://dx.doi.org/10.13039/501100001871
    Description: TOMAQAPA
    Description: http://mesonh.aero.obs-mip.fr/mesonh54/Download
    Keywords: ddc:551.6
    Language: English
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  • 9
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    Targeted covariance inflation for 3D‐volume radar reflectivity assimilation with the LETKF (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2022-03-31
    Description: The local ensemble transform Kalman filter (LETKF) suggested by Hunt et al., 2007 is a very popular method for ensemble data assimilation. It is the operational method for convective‐scale data assimilation at Deutscher Wetterdienst (DWD). At DWD, based on the LETKF, three‐dimensional volume radar observations are assimilated operationally for the operational ICON‐D2. However, one major challenge for the LETKF is the situation where observations show precipitation (reflectivity) whereas all ensemble members do not show such reflectivity at a given point in space. In this case, there is no sensitivity of the LETKF with respect to the observations, and the analysis increment based on the observed reflectivity is zero. The goal of this work is to develop a targeted covariance inflation (TCI) for the assimilation of 3D‐volume radar data based on the LETKF, adding artificial sensitivity and making the LETKF react properly to the radar observations. The basic idea of the TCI is to employ an additive covariance inflation as entrance point for the LETKF. Here, we construct perturbations to the simulated observation which are used by the core LETKF assimilation step. The perturbations are constructed such that they exhibit a correlation between humidity and reflectivity. This leads to a change in humidity in such a way that precipitation is more likely to occur. We describe and demonstrate the theoretical basis of the method. We then present a case study where targeted covariance inflation leads to a clear improvement of the LETKF and precipitation forecast. All examples are based on the German radar network and the ICON‐D2 model over Central Europe.
    Description: The goal of this work is to develop a targeted covariance inflation (TCI) for the assimilation of 3D‐volume radar data based on the local ensemble transform Kalman filter (LETKF), adding artificial sensitivity and making the LETKF react properly to the radar observations. Perturbations to the simulated observations are constructed such that they exhibit an empirically derived correlation between humidity and reflectivity. This leads to a change in humidity in such a way that precipitation is more likely to occur.
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Keywords: ddc:551.5
    Language: English
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  • 10
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    Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features (2019)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2022-03-24
    Description: The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer‐reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.
    Description: The article discusses how theoretical crystal data are supplementing experimental data for simulation and prediction of structures of inorganic solids in the Inorganic Crystal Structure Database.
    Keywords: ddc:548
    Language: English
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