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  • Oxford University Press  (4.236)
  • Blackwell Publishing Ltd
  • International Union of Crystallography
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  • 1
    Publikationsdatum: 2021-03-15
    Beschreibung: In a recent work we computed the relative frequencies with which strong shocks (4.0≤Mw〈5.0), widely felt by the population were followed in the same area by potentially destructive main shocks (Mw≥5.0) in Italy. Assuming the stationarity of the seismic release properties, such frequencies can be tentatively used to estimate the probabilities of potentially destructive shocks after the occurrence of future strong shocks. This allows us to set up an alarm-based forecasting hypothesis related to strong foreshocks occurrence. Such hypothesis is tested retrospectively on the data of a homogenized seismic catalogue of the Italian area against a purely random hypothesis that simply forecasts the target main shocks proportionally to the space-time fraction occupied by the alarms. We compute the latter fraction in two ways a) as the ratio between the average time covered by the alarms in each area and the total duration of the forecasting experiment (60 years) and b) as the same ratio but weighted by the past frequency of occurrence of earthquakes in each area. In both cases the overall retrospective performance of our forecasting algorithm is definitely better than the random case. Considering an alarm duration of three months, the algorithm retrospectively forecasts more than 70% of all shocks with Mw5.5 occurred in Italy from 1960 to 2019 with a total space-time fraction covered by the alarms of the order of 2%. Considering the same space-time coverage, the algorithm is also able to retrospectively forecasts more than 40% of the first main shocks with Mw5.5 of the seismic sequences occurred in the same time interval. Given the good reliability of our results, the forecasting algorithm is set and ready to be tested also prospectively, in parallel to other ongoing procedures operating on the Italian territory.
    Beschreibung: This paper benefitted from funding provided by the European Union within the ambit of the H2020 project RISE (No. 821115), which in particular fully financed the PhD grant of one of the authors (E.B.).
    Beschreibung: Published
    Beschreibung: 1192–1206
    Beschreibung: 6T. Studi di pericolosità sismica e da maremoto
    Beschreibung: JCR Journal
    Schlagwort(e): Earthquake interaction ; Statistical seismology ; forecasting, ; prediction ; 04.06. Seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 2
    Publikationsdatum: 2021-01-18
    Beschreibung: The horizontal to vertical spectral ratio (HVSR) of seismic noise is often used to investigate site effects, and it is usually assumed to be a stable feature of the site considered. Here we show that such an assumption is not always justified, and may lead to incorrect conclusions. The HVSR analysis was performed on ambient seismic noise recordings lasting from weeks to months at many sites in Calabria, Italy. Results show a variety of site effects, from the resonance of a shallow sedimentary layer to the polarized amplification of horizontal ground motion associated with topographic effects. We describe the results of seven sites whose HVSR is characterized by dual content: one that is persistent, and another appearing only occasionally. Two sites very near the coast of the Tyrrhenian sea and five sites in the Calabrian Arc mountains show the most remarkable results. The shape of the HVSR changes significantly at these sites when the amplitude of background noise increases in a broad frequency band during periods of bad weather. The occasional contribution to the HVSR consists of one or more peaks, depending on the site, that appear only when the amplitude of ambient noise is higher than usual. The seven sites where we observe the HVSR variability are all located in complex geological environments, on mountains, ridges or foothills. A variation of the HVSR correlated with the day–night cycle is also observed at some of these sites.
    Beschreibung: Published
    Beschreibung: 2162–2171
    Beschreibung: 1T. Struttura della Terra
    Beschreibung: JCR Journal
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 3
    Publikationsdatum: 2021-02-10
    Beschreibung: The 2007 caldera-forming eruption of Piton de la Fournaise (PdF) erupted the largest volume of magma (210 Mm3)recorded at this volcano in at least three centuries. Major and trace element and Sr^Nd isotope data for bulk-rocks, groundmasses and olivine phenocrysts have been combined with melt inclusion data (major, trace and volatile elements) to track magma evolution over the whole eruptive sequence. We show that each eruptive phase had a distinctive geochemical and petrological signature and that caldera collapse on 5 April was preceded by a marked shift in bulk magma composition and crystal content and size. Aphyric basalt erupted at the beginning of the sequence (February 2007) had relatively high Sr isotope ratio (87Sr/86Sr ¼ 0·70420^0·704180) and low Nd isotopic ratio(143Nd/144Nd ¼ 0·51285^0·51286). Olivine-basalts extruded on2^5 April just before caldera collapse are less enriched in radiogenic Sr (87Sr/86Sr ¼ 0·70412^0·70416), but characterized by the same Nd isotopic composition. This magma is interpreted as a new deep input, which pressurized the shallow PdF plumbing system and triggered the 2007 activity. Post-collapse oceanite lavas represent the main volume of magma extruded in 2007. Their bulk-rocks and groundmasses have 87Sr/86Sr (0·70418) intermediate between those of February and 5 April, and similar to those of the March 2007 and 2001^2006 lavas.We show that the Steady State Basalts (SSB) commonly erupted at PdF are hybrid melts, which result from multistep mixing between ‘alkaline’and ‘transitional’end-members. Our results lead us to propose a new model of the PdF plumbing system to reconcile the petrological, geochemical and geophysical observations: (1) the shallow portion (above sea level) of the PdF plumbing system hosts several small sills, in which magma experiences variable degrees of degassing, cooling and crystallization; (2) oceanite lavas result from the withdrawal of shallow harrisitic mushes stored at low pressures (548 MPa; 51800^2400 m depth) below both the volcano summit and its eastern flank; (3) water degassing plays a major role in fast magma crystallization at shallow depths. Multistep ascent and periodic extrusion of the shallow magmas is promoted by injections of deeper and hotter basaltic magma, containing up to 1·3 wt % H2O and 1630 ppm S. In 2007, the new deep input was the ultimate source of the large excess in sulfur degassing detected by satellites. Lateral draining and intrusion of magma below the eastern flank of the volcano are the cause of major volcano deformation, flank sliding and summit caldera collapse.
    Beschreibung: Published
    Beschreibung: 1287-1315
    Beschreibung: 2V. Struttura e sistema di alimentazione dei vulcani
    Beschreibung: 3V. Proprietà chimico-fisiche dei magmi e dei prodotti vulcanici
    Beschreibung: 4V. Processi pre-eruttivi
    Beschreibung: 6A. Geochimica per l'ambiente e geologia medica
    Beschreibung: JCR Journal
    Schlagwort(e): Piton de la Fournaise ; plumbing system ; magma reservoir ; caldera collapse ; melt inclusions ; volatile budget ; isotope geochemistry ; basalt
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 4
    Publikationsdatum: 2021-02-23
    Beschreibung: The preparation, initiation, and occurrence dynamics of earthquakes in Italy are governed by several frequently unknown physical mechanisms and parameters. Understanding these mechanisms is crucial for developing new techniques and approaches for earthquake monitoring and hazard assessments. Here, we develop a first-order numerical model simulating quasi-static crustal interseismic loading, coseismic brittle episodic dislocations, and postseismic relaxation for extensional and compressional earthquakes in Italy based on a common framework of lithostatic and tectonic forces. Our model includes an upper crust, where the fault is locked, and a deep crust, where the fault experiences steady shear.
    Beschreibung: Published
    Beschreibung: 627–645
    Beschreibung: 2T. Deformazione crostale attiva
    Beschreibung: JCR Journal
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 5
    Publikationsdatum: 2021-03-24
    Beschreibung: The 2016–17 central Italy earthquake sequence began with the first mainshock near the town of Amatrice on August 24 (MW 6.0), and was followed by two subsequent large events near Visso on October 26 (MW 5.9) and Norcia on October 30 (MW 6.5), plus a cluster of 4 events with MW 〉 5.0 within few hours on January 18, 2017. The affected area had been monitored before the sequence started by the permanent Italian National Seismic Network (RSNC), and was enhanced during the sequence by temporary stations deployed by the National Institute of Geophysics and Volcanology and the British Geological Survey. By the middle of September, there was a dense network of 155 stations, with a mean separation in the epicentral area of 6–10 km, comparable to the most likely earthquake depth range in the region. This network configuration was kept stable for an entire year, producing 2.5 TB of continuous waveform recordings. Here we describe how this data was used to develop a large and comprehensive earthquake catalogue using the Complete Automatic Seismic Processor (CASP) procedure. This procedure detected more than 450,000 events in the year following the first mainshock, and determined their phase arrival times through an advanced picker engine (RSNI-Picker2), producing a set of about 7 million P- and 10 million S-wave arrival times. These were then used to locate the events using a non-linear location (NLL) algorithm, a 1D velocity model calibrated for the area, and station corrections and then to compute their local magnitudes (ML). The procedure was validated by comparison of the derived data for phase picks and earthquake parameters with a handpicked reference catalogue (hereinafter referred to as ‘RefCat’). The automated procedure takes less than 12 hours on an Intel Core-i7 workstation to analyse the primary waveform data and to detect and locate 3000 events on the most seismically active day of the sequence. This proves the concept that the CASP algorithm can provide effectively real-time data for input into daily operational earthquake forecasts, The results show that there have been significant improvements compared to RefCat obtained in the same period using manual phase picks. The number of detected and located events is higher (from 84,401 to 450,000), the magnitude of completeness is lower (from ML 1.4 to 0.6), and also the number of phase picks is greater with an average number of 72 picked arrival for a ML = 1.4 compared with 30 phases for RefCat using manual phase picking. These propagate into formal uncertainties of ± 0.9km in epicentral location and ± 1.5km in depth for the enhanced catalogue for the vast majority of the events. Together, these provide a significant improvement in the resolution of fine structures such as local planar structures and clusters, in particular the identification of shallow events occurring in parts of the crust previously thought to be inactive. The lower completeness magnitude provides a rich data set for development and testing of analysis techniques of seismic sequences evolution, including real-time, operational monitoring of b-value, time-dependent hazard evaluation and aftershock forecasting.
    Beschreibung: Published
    Beschreibung: 555–571
    Beschreibung: 3T. Fisica dei terremoti e Sorgente Sismica
    Beschreibung: JCR Journal
    Schlagwort(e): 04.06. Seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 6
    Publikationsdatum: 2021-05-12
    Beschreibung: erratum paper
    Beschreibung: Published
    Beschreibung: 1090-1092
    Beschreibung: 1T. Struttura della Terra
    Beschreibung: JCR Journal
    Schlagwort(e): Theoretical seismology ; Seismic attenuation ; Seismic noise ; Surface waves ; Free oscillations ; Seismic interferometry ; 04.06. Seismology ; 04.01. Earth Interior
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 7
    Publikationsdatum: 2021-05-12
    Beschreibung: This article has been accepted for publication inGeophysical Journal International ©The Author(s) 2020. Published by Oxford University Press on behalf of the Royal Astronomical Society. All rights reserved.
    Beschreibung: Determining the crustal structure of ocean island volcanoes is important to understand the formation and tectonic evolution of the oceanic lithosphere and tectonic swells in marine settings, and to assess seismic hazard in the islands. The Azores Archipelago is located near a triple junction system and is possibly under the influence of a mantle plume, being at the locus of a wide range of geodynamic processes. However, its crustal structure is still poorly constrained and debated due to the limited seismic coverage of the region and the peculiar linear geometry of the islands. To address these limitations, in this study we invert teleseismic Rayleigh wave ellipticity measurements for 1-D shear wave speed (VS) crustal models of the Azores Archipelago. Moreover, we test the reliability of these new models by using them in independent moment tensor inversions of local seismic data and demonstrate that our models improve the waveform fit compared to previous models. We find that data from the westernmost seismic stations used in this study require a shallower Moho depth (∼10 km) than data from stations in the eastern part of the archipelago (∼13–16 km). This apparent increase in the Moho depth with increasing distance from the mid-Atlantic ridge (MAR) is expected. However, the rate at which Moho deepens away from the MAR is greater than that predicted from a half-space cooling model, suggesting that local tectonic perturbations have modified crustal structure. The 1-D VS models obtained beneath the westernmost seismic stations also show higher wave speeds than for the easternmost stations, which correlates well with the ages of the islands except Santa Maria Island. We interpret the relatively low VS profile found beneath Santa Maria Island as resulting from underplating, which agrees with previous geological studies of the island. Compared to a recent receiver function study of the region, the shallow structure (top ∼2 km) in our models shows lower shear wave speed, which may have important implications for future hazard studies of the region. More generally, the new seismic crustal models we present in this study will be useful to better understand the tectonics, seismicity, moment tensors and strong ground motions in the region.
    Beschreibung: Published
    Beschreibung: 1232–1247
    Beschreibung: 5T. Sismologia, geofisica e geologia per l'ingegneria sismica
    Beschreibung: JCR Journal
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 8
    Publikationsdatum: 2021-05-12
    Beschreibung: The island of Pantelleria, located in the Sicily Channel Rift Zone (Italy), has been the site of violent peralkaline silicic magmatism alternating with minor effusive to low-intensity Strombolian erup- tions of basaltic composition. The basaltic rock suites exposed on the island were sampled to in- vestigate the plumbing system dynamics through the study of chemical stratigraphy and temporal records of olivine crystals. Our petrographic and geochemical observations, together with the com- positional variability of olivine, suggest different evolutionary histories for basaltic magmas erupted over two major periods divided by the 􏰃45 ka Green Tuff (GT) eruption. Core-to-rim com- positional traverses across olivine crystals document different types of zoning. We recognized oliv- ine zones affected by Fo oscillations at very fine scales in the inner cores, rims and/or in intermedi- ate portions of crystals and used them to reconstruct the residence and passage of crystals through different magmatic environments, with P–T–ƒO2 and compositional characteristics con- strained by thermodynamic modeling. The sequence of magmatic environments evidenced by oliv- ine zoning indicate that the pre-GT volcanic period was dominated by injection at shallow crustal levels (􏰃300–200 MPa) of primitive melts, initially moving from a deep storage zone at the crust- mantle boundary. Supply of this magma significantly decreased after the GT eruption, while the dy- namics of magma transfer within the upper portion of the plumbing system were greatly enhanced. The diffusive relaxation of olivine zoning provided the timing of storage and migration of a crystal through different environments. For magmas feeding the ancient (〉45 ka) basaltic activ- ity we retrieved transfer histories that are much longer (up to 􏰃3 years) if compared with those cal- culated for the post-GT basalts (1–9 months). The compositional and temporal dataset presented in this study supports the idea that the GT eruption and the subsequent collapse of the volcanic edi- fice could have caused major changes to the internal structural setting of Pantelleria, creating more favorable conditions for the migration of magmas in the upper portions of the plumbing system.
    Beschreibung: Published
    Beschreibung: egaa05
    Beschreibung: 2V. Struttura e sistema di alimentazione dei vulcani
    Beschreibung: JCR Journal
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 9
    Publikationsdatum: 2021-05-12
    Beschreibung: Ischia, a volcanic island located 18 miles SW of Naples (Southern Italy), is a densely populated active caldera that last erupted in AD 1302. Melt inclusions in phenocrysts of the Vateliero and Cava Nocelle shoshonite^latite eruptive products (6th to 4th centuries BC) constrain the structure and nature of the Ischia deep magmatic feeding system.Their geochemical characteristics make Ischia a natural borehole for probing the physico-chemical conditions of magma generation in mantle contaminated by slab-derived fluids or melts, largely dominated by CO2.Volatile concentrations in olivine-hosted melt inclusions require gas^melt equilibria at between 3 and 18 km depth. In agreement with what has already been demonstrated at the other neighboring Neapolitan volcanoes (Procida, Campi Flegrei caldera and Somma^Vesuvius volcanic complex), a major crystallization depth at 8^10 km has been identified.The analyzed melt inclusions provide clear evidence for CO2-dominated gas fluxing and consequent dehydration of magma batches stagnating at crustal discontinuities. Gas fluxing is further supported by selective enrichment in K owing to fluid-transfer during magma differentiation.This takes place under oxidized conditions (Fe3þ /Fe 0·3) that can be fixed by an equimolar proportion of divalent and trivalent iron in the melt if post-entrapment crystallization of the host olivine is discarded.The melt inclusion data, together with data from the literature for other Neapolitan volcanoes, show that magmatism and volcanism in the Neapolitan area, despite differences in composition and eruption dynamics, are closely linked to supercritical CO2-rich fluids. These fluids are produced by devolatilization of subducting terrigenous^pelagic metasediments and infiltrate the overlying mantle wedge, generate magmas and control their ascent up to eruption. Geochemical characteristics of Ischia and the other Neapolitan volcanoes reveal that the extent of fluid or melt contamination of the pre-subduction asthenospheric mantle wedge was similar among these volcanoes. However, differences in the isotopic compositions of the erupted magmas (more enriched in radiogenic Sr at Ischia, Campi Flegrei and Somma^Vesuvius with respect to Procida) and the amount of H2O in the plumbing system of these volcanoes (almost double at Ischia, Campi Flegrei and Somma^Vesuvius than at Procida) reflect the different flow-rates of deep slab-derived fluids or melts through the mantle wedge, which, in turn, control the amount of generated magma.The high bulk permeability of the lithosphere below Ischia, Campi Flegrei and Somma^Vesuvius, determined by the occurrence of intersecting NW^SE and NE^SW regional fault systems, favours fluid ascent and accumulation at crustal levels, with consequent larger magma production and storage than at Procida, located along the NE^SW system.
    Beschreibung: Published
    Beschreibung: 951-984
    Beschreibung: 2V. Struttura e sistema di alimentazione dei vulcani
    Beschreibung: 3V. Proprietà chimico-fisiche dei magmi e dei prodotti vulcanici
    Beschreibung: 4V. Processi pre-eruttivi
    Beschreibung: 6A. Geochimica per l'ambiente e geologia medica
    Beschreibung: JCR Journal
    Schlagwort(e): CO2-fluxing ; melt inclusions ; redox state ; trachybasalts
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 10
    Publikationsdatum: 2021-06-21
    Beschreibung: Sulphur behaviour and variations in redox conditions during magma differentiation and degassing in the Mt Etna (Italy) volcanic system have been explored by integrating the study of olivine-hosted melt inclusions (MIs) with an experimental survey of sulphur solubility in hydrous basaltic magmas. Sulphur solubility experiments were performed at conditions relevant to the Etnean plumbing system (1200 C, 200MPa and oxygen fugacity between NNOþ0 2 and NNOþ1 7, with NNO being the nickel–nickel oxide buffer), and their results confirm the important control of oxygen fugacity (fO2) on S abundance in mafic magmas and on S partitioning between fluid and melt phases (DSfluid/melt). The observed DSfluid/melt value increases from 5164 to 14666 when fO2 decreases from NNOþ1 760 5 to NNOþ0 3. Based on the calculated DSfluid/melt and a careful selection of previously published data, an empirical model is proposed for basaltic magmas to predict the variation of DSfluid/melt values with variations in P (25–300 MPa), T (1030–1200 C) and fO2 (between NNO– 0 8 and NNOþ2 4). Olivine-hosted melt inclusions (Fo89-91) from tephra of the prehistoric (4 ka BP) sub-plinian picritic eruption, named FS (‘Fall Stratified’), have been investigated for their major element compositions, volatile contents and iron speciation (expressed as Fe3þ/PFe ratio). These primitive MIs present S content from 235677 to 34456168 ppm, and oxygen fugacity values, estimated from Fe3þ/PFe ratios, range from NNOþ0 760 2 to NNOþ1 660 2. Iron speciation has also been investigated in more evolved and volatile-poorer Etnean MIs. The only primitive melt inclusion from the Mt Spagnolo eruption (4–15 ka BP) presents a S content of 1515649ppm and an estimated fO2 of NNOþ1 460 1. The more evolved MIs (from 2002–2003, 2006, 2008–2009 and 2013 eruptions) have S content lower than 500 ppm, and their Fe3þ/RFe ratios result in fO2 between NNO– 0 960 1 and NNOþ0 460 1. Redox conditions and S behaviour in Etnean magmas during degassing and fractional crystallization were modelled coupling MELTS code with our empirical DSfluid/melt model. Starting from an FS-type magma composition and upon decrease of T and P, fractional crystallization of olivine, clinopyroxene, spinel and plagioclase causes a significant fO2 decrease. The fO2 reduction, in turn, causes a decrease in sulphur solubility and an increase in DSfluid/melt, promoting S exsolution during magma ascent, which further enhances the reduction of fO2. For the evolved MIs of 2002–2013 eruptions, magma differentiation may therefore have played a crucial role in decreasing redox conditions and favouring efficient S degassing. Differently, during the unusual FS eruption, only limited melt evolution is observed and S exsolution seems to have been triggered by a major pressure decrease accompanied by H2O and CO2 exsolution during fast magmatic ascent.
    Beschreibung: Published
    Beschreibung: egaa095
    Beschreibung: 4V. Processi pre-eruttivi
    Beschreibung: JCR Journal
    Schlagwort(e): melt inclusions ; sulphur solubility experiments ; XANES ; Mt. Etna ; 04.08. Volcanology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 11
    Publikationsdatum: 2021-04-14
    Beschreibung: The scaling of earthquake parameters with seismic moment and its interpretation in terms of self- similarity is still debated in the literature. We address this question by examining a worldwide compilation of corner frequency-based and elastic rebound theory (ERT)-based fault slip, area and stress drop values for earthquakes ranging in magnitude from -0.7 to 7.8. We find that corner frequency estimates of slip (and stress drop) scale differently than those inferred from the ERT approach, where the latter deviates from the generally accepted constant stress drop behavior of so- called self-similar scaling models. We also find that average slips from finite-source models are consistent with corner frequency scaling, whereas peak slip values are more consistent with the ERT scaling. The different scaling of corner frequency- and ERT-based estimates of slip and stress drop with earthquake size is interpreted in terms of heterogeneity of the rupture process. ERT-based estimates of stress drop decrease with seismic moment suggesting a self-affine behavior. Despite the inferred heterogeneity at all scales, we do not observe a clear effect on the Brune stress drop scaling with earthquake size.
    Beschreibung: Published
    Beschreibung: 1771–1781
    Beschreibung: 2T. Deformazione crostale attiva
    Beschreibung: JCR Journal
    Schlagwort(e): Earthquake dynamics ; Earthquake source observations ; Dynamics and mechanics of faulting ; 04.06. Seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 12
    Publikationsdatum: 2021-05-12
    Beschreibung: We have constructed a 3-D shear wave velocity (Vs) model for the crust and uppermost mantle beneath the Middle East using Rayleigh wave records obtained from ambient-noise cross-correlations and regional earthquakes. We combined one decade of data collected from 852 permanent and temporary broad-band stations in the region to calculate group-velocity dispersion curves. A compilation of 〉54 000 ray paths provides reliable group-velocity measurements for periods between 2 and 150 s. Path-averaged group velocities calculated at different periods were inverted for 2-D group-velocity maps. To overcome the problem of heterogeneous ray coverage, we used an adaptive grid parametrization for the group-velocity tomographic inversion. We then sample the period-dependent group-velocity field at each cell of a predefined grid to generate 1-D group-velocity dispersion curves, which are subsequently inverted for 1-D Vs models beneath each cell and combined to approximate the 3-D Vs structure of the area. The Vs model shows low velocities at shallow depths (5–10 km) beneath the Mesopotamian foredeep, South Caspian Basin, eastern Mediterranean and the Black Sea, in coincidence with deep sedimentary basins. Shallow high-velocity anomalies are observed in regions such as the Arabian Shield, Anatolian Plateau and Central Iran, which are dominated by widespread magmatic exposures. In the 10–20 km depth range, we find evidence for a band of high velocities (〉4.0 km s–1) along the southern Red Sea and Arabian Shield, indicating the presence of upper mantle rocks. Our 3-D velocity model exhibits high velocities in the depth range of 30–50 km beneath western Arabia, eastern Mediterranean, Central Iranian Block, South Caspian Basin and the Black Sea, possibly indicating a relatively thin crust. In contrast, the Zagros mountain range, the Sanandaj-Sirjan metamorphic zone in western central Iran, the easternmost Anatolian plateau and Lesser Caucasus are characterized by low velocities at these depths. Some of these anomalies may be related to thick crustal roots that support the high topography of these regions. In the upper mantle depth range, high-velocity anomalies are obtained beneath the Arabian Platform, southern Zagros, Persian Gulf and the eastern Mediterranean, in contrast to low velocities beneath the Red Sea, Arabian Shield, Afar depression, eastern Turkey and Lut Block in eastern Iran. Our Vs model may be used as a new reference crustal model for the Middle East in a broad range of future studies.
    Beschreibung: Published
    Beschreibung: 1349-1365
    Beschreibung: 1T. Struttura della Terra
    Beschreibung: JCR Journal
    Schlagwort(e): 04.01. Earth Interior ; 04.06. Seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 13
    Publikationsdatum: 2021-07-23
    Beschreibung: Marine aquaculture holds great promise for meeting increasing demand for healthy protein that is sustainably produced, but reaching necessary production levels will be challenging. The ecosystem approach to aquaculture is a framework for sustainable aquaculture development that prioritizes multiple-stakeholder participation and spatial planning. These types of approaches have been increasingly used to help guide sustainable, persistent, and equitable aquaculture planning, but most countries have difficulties in setting or meeting longer-term development goals. Scenario analysis (SA) for future planning uses similar approaches and can complement holistic methods, such as the ecosystem approach to aquaculture framework, by providing a temporal analogue to the spatially robust design. Here we define the SA approach to planning in aquaculture, outline how SA can benefit aquaculture planning, and review how this tool is already being used. We track the use of planning tools in the 20 International Council for the Exploration of the Sea member nations, with particular attention given to Norway’s development goals to 2050. We conclude that employing a combination of an ecosystem framework with scenario analyses may help identify the scale of development aquaculture goals over time, aid in evaluating the feasibility of the desired outcomes, and highlight potential social-ecological conflicts and trade-offs that may otherwise be overlooked.
    Repository-Name: EPIC Alfred Wegener Institut
    Materialart: Article , isiRev
    Format: application/pdf
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  • 14
    Publikationsdatum: 2021-06-28
    Beschreibung: Efforts to collaboratively manage the risk of flooding are ultimately based on individuals learning about risks, the decision process, and the effectiveness of decisions made in prior situations. This article argues that much can be learned about a governance setting by explicitly evaluating the relationships through which influential individuals and their immediate contacts receive and send information to one another. We define these individuals as “brokers,” and the networks that emerge from their interactions as “learning spaces.” The aim of this article is to develop strategies to identify and evaluate the properties of a broker's learning space that are indicative of a collaborative flood risk management arrangement. The first part of this article introduces a set of indicators, and presents strategies to employ this list so as to systematically identify brokers, and compare their learning spaces. The second part outlines the lessons from an evaluation that explored cases in two distinct flood risk management settings in Germany. The results show differences in the observed brokers' learning spaces. The contacts and interactions of the broker in Baden‐Württemberg imply a collaborative setting. In contrast, learning space of the broker in North Rhine‐Westphalia lacks the same level of diversity and polycentricity.
    Beschreibung: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Beschreibung: MWK Baden‐Württemberg
    Schlagwort(e): 333.91 ; brokerage ; collaborative water governance ; comanagement ; comparative analysis ; social networks
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  • 15
    Publikationsdatum: 2021-03-30
    Beschreibung: In the past two decades, most of the steps in a macromolecular crystallography experiment have undergone tremendous development with respect to speed, feasibility and increase of throughput. The part of the experimental workflow that is still a bottleneck, despite significant efforts, involves the manipulation and harvesting of the crystals for the diffraction experiment. Here, a novel low‐cost device is presented that functions as a cover for 96‐well crystallization plates. This device enables access to the individual experiments one at a time by its movable parts, while minimizing evaporation of all other experiments of the plate. In initial tests, drops of many typically used crystallization cocktails could be successfully protected for up to 6 h. Therefore, the manipulation and harvesting of crystals is straightforward for the experimenter, enabling significantly higher throughput. This is useful for many macromolecular crystallography experiments, especially multi‐crystal screening campaigns.
    Beschreibung: A simple and low‐cost device has been developed to minimize evaporation in microtiter plates for easy crystal handling and harvesting. image
    Schlagwort(e): 548 ; evaporation reduction ; crystal handling ; crystal harvesting ; crystallographic fragment screening
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  • 16
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-03-30
    Beschreibung: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Semiconductors from this group of materials are promising candidates for photovoltaic applications. Their properties strongly depend on point defects, in particular related to cation order–disorder. However, Cu+, Zn2+ and Fe2+ have very similar scattering factors and are all but indistinguishable in usual X‐ray diffraction experiments. Anomalous diffraction utilizes the dependency of the atomic scattering factors f′ and f′′ of the energy of the radiation, especially close to the element‐specific absorption edges. In the MEAD technique, individual Bragg peaks are tracked over an absorption edge. The intensity changes depending on the structure factor can be highly characteristic for Miller indices selected for a specific structural problem, but require very exact measurements. Beamline KMC‐2 at synchrotron BESSY II, Berlin, has been recently upgraded for this technique. Anomalous X‐ray powder diffraction and XAFS compliment the data. Application of this technique confirmed established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS). In contrast to the literature, cation distribution in Cu2ZnSiSe4 (CZSiSe) is shown to adopt a highly ordered wurtz‐kesterite structure type.
    Beschreibung: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Application of this technique confirms established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS), but in Cu2ZnSiSe4 (CZSiSe) the cation distribution is shown to adopt a highly ordered wurtz‐kesterite structure type in contrast to the literature. image
    Schlagwort(e): 548 ; synchrotron ; anomalous diffraction ; semiconductor ; MEAD
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  • 17
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-03-27
    Beschreibung: The growth of diffraction‐quality crystals and experimental phasing remain two of the main bottlenecks in protein crystallography. Here, the high‐affinity copper(II)‐binding tripeptide GHK was fused to the N‐terminus of a GFP variant and an MBP‐FG peptide fusion. The GHK tag promoted crystallization, with various residues (His, Asp, His/Pro) from symmetry molecules completing the copper(II) square‐pyramidal coordination sphere. Rapid structure determination by copper SAD phasing could be achieved, even at a very low Bijvoet ratio or after significant radiation damage. When collecting highly redundant data at a wavelength close to the copper absorption edge, residual S‐atom positions could also be located in log‐likelihood‐gradient maps and used to improve the phases. The GHK copper SAD method provides a convenient way of both crystallizing and phasing macromolecular structures, and will complement the current trend towards native sulfur SAD and MR‐SAD phasing.
    Beschreibung: A novel three‐residue tag containing the residues GHK that can be used to promote crystallization and in SAD phasing experiments using its tightly bound copper ion is described. image
    Schlagwort(e): 548 ; phasing ; crystallization ; GHK ; SAD
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  • 18
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    Unbekannt
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-03-30
    Beschreibung: Recently, the authors reported on the development of crystallinity in mixed‐tacticity polyhydroxybutyrates. Comparable values reported in the literature vary depending on the manner of determination, the discrepancies being partially attributable to scattering from paracrystalline portions of the material. These portions can be qualified by peak profile fitting or quantified by allocation of scattered X‐ray intensities. However, the latter requires a good quality of the former, which in turn must additionally account for peak broadening inherent in the measurement setup, and due to limited crystallite sizes and the possible presence of microstrain. Since broadening due to microstrain and paracrystalline order both scale with scattering vector, they are easily confounded. In this work, a method to directionally discern these two influences on the peak shape in a Rietveld refinement is presented. Allocating intensities to amorphous, bulk and paracrystalline portions with changing tactic disturbance provided internal validations of the obtained directional numbers. In addition, the correlation between obtained thermal factors and Young's moduli, determined in earlier work, is discussed.
    Beschreibung: A method to robustly determine paracrystalline contents from Rietveld‐refined powder X‐ray data is presented and discussed for the example of mixed‐tacticity polyhydroxybutyrates. image
    Schlagwort(e): 548 ; polyhydroxybutyrates ; mixed tacticity ; paracrystallinity ; Rietveld refinement ; thermal factors
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  • 19
    Publikationsdatum: 2021-03-27
    Beschreibung: Two evaluation concepts for nondestructive depth‐resolved X‐ray residual stress analysis in the near‐surface region of materials with cubic symmetry and nearly single crystalline structure are introduced by simulated examples. Both concepts are based on the same data acquisition strategy, which consists in the determination of lattice‐spacing depth profiles along the ⟨hkl⟩ poles by stepwise sample rotation around the scattering vector. Segmentation of these profiles parallel to the sample surface provides the lattice strain state as a function of depth. The first evaluation concept extends the crystallite group method developed for materials with pronounced crystallographic texture by the feature of depth resolution and can be applied to samples with arbitrary orientation. The second evaluation concept, which adapts the linear regression approach of the sin2ψ method for the case of single crystalline materials, is restricted to samples with (001) orientation. The influence of the strain‐free lattice parameter a0 on residual stress analysis using both evaluation concepts is discussed on the basis of explicitly derived relations.
    Beschreibung: Two data evaluation concepts are proposed for nondestructive and depth‐resolved X‐ray residual stress analysis by means of energy‐dispersive diffraction on materials featuring cubic symmetry and a nearly single crystalline structure. image
    Schlagwort(e): 548 ; residual stress ; X‐ray diffraction ; depth‐resolved analysis ; mosaic crystals
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  • 20
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-03-30
    Beschreibung: Dichroism is one of the most important optical effects in both the visible and the X‐ray range. Besides absorption, scattering can also contribute to dichroism. This paper demonstrates that, based on the example of polyimide, materials can show tiny dichroism even far from electronic resonances due to scattering. Although the effect is small, it can lead to a measurable polarization change and might have influence on highly sensitive polarimetric experiments.
    Beschreibung: Aligned molecules, for example in polyimide foils, lead to small dichroism even far from resonances, which can be revealed by high‐precision X‐ray polarimetry. image
    Schlagwort(e): 548 ; polyimide ; polarization ; X‐ray polarimetry ; wide‐angle scattering ; X‐ray dichroism
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  • 21
    Publikationsdatum: 2021-03-27
    Beschreibung: The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high‐energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients (e.g. Brillouin spectroscopy, inelastic X‐ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Using high‐energy photons extends the applicability of the TDS‐based approach to organic compounds which would suffer from radiation damage at lower photon energies.
    Beschreibung: The elastic stiffness coefficients of thiourea are determined from thermal diffuse scattering. image
    Schlagwort(e): 548 ; thermal diffuse scattering ; elastic stiffness ; thiourea
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  • 22
    Publikationsdatum: 2021-07-03
    Beschreibung: X‐ray reflectivity (XRR) is a powerful and popular scattering technique that can give valuable insight into the growth behavior of thin films. This study shows how a simple artificial neural network model can be used to determine the thickness, roughness and density of thin films of different organic semiconductors [diindenoperylene, copper(II) phthalocyanine and α‐sexithiophene] on silica from their XRR data with millisecond computation time and with minimal user input or a priori knowledge. For a large experimental data set of 372 XRR curves, it is shown that a simple fully connected model can provide good results with a mean absolute percentage error of 8–18% when compared with the results obtained by a genetic least mean squares fit using the classical Parratt formalism. Furthermore, current drawbacks and prospects for improvement are discussed.
    Beschreibung: Artificial neural networks trained with simulated data are shown to correctly and quickly determine film parameters from experimental X‐ray reflectivity curves.
    Schlagwort(e): 548 ; X‐ray reflectivity ; machine learning ; organic semi‐conductors ; neural networks
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  • 23
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-05
    Beschreibung: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Apparent singularities, all removable, are discussed in detail. Cancellation near the singularities causes a loss of precision that can be avoided by using series expansions. An important application domain is small‐angle scattering by nanocrystals.
    Beschreibung: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Series expansions are used to ensure numeric precision close to apparent singularities. image
    Schlagwort(e): 548 ; form factors ; polyhedra ; Fourier shape transform
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  • 24
    Publikationsdatum: 2021-06-30
    Beschreibung: ROBL‐II provides four different experimental stations to investigate actinide and other alpha‐ and beta‐emitting radionuclides at the new EBS storage ring of ESRF within an energy range of 3 to 35 keV. The XAFS station consists of a highly automatized, high sample throughput installation in a glovebox, to measure EXAFS and conventional XANES of samples routinely at temperatures down to 10 K, and with a detection limit in the sub‐p.p.m. range. The XES station with its five bent‐crystal analyzer, Johann‐type setup with Rowland circles of 1.0 and 0.5 m radii provides high‐energy resolution fluorescence detection (HERFD) for XANES, XES, and RIXS measurements, covering both actinide L and M edges together with other elements accessible in the 3 to 20 keV energy range. The six‐circle heavy duty goniometer of XRD‐1 is equipped for both high‐resolution powder diffraction as well as surface‐sensitive CTR and RAXR techniques. Single crystal diffraction, powder diffraction with high temporal resolution, as well as X‐ray tomography experiments can be performed at a Pilatus 2M detector stage (XRD‐2). Elaborate radioprotection features enable a safe and easy exchange of samples between the four different stations to allow the combination of several methods for an unprecedented level of information on radioactive samples for both fundamental and applied actinide and environmental research.
    Beschreibung: ROBL‐II at ESRF provides four experimental stations to investigate actinides with X‐ray absorption and emission spectroscopy, and with surface, high‐resolution powder, and single‐crystal X‐ray diffractometry.
    Schlagwort(e): 549 ; actinides ; EXAFS ; XANES ; HERFD‐XANES ; XAS ; XES ; RIXS ; XRD ; CTR ; RAXR ; surface diffraction
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  • 25
    Publikationsdatum: 2021-03-30
    Beschreibung: The ATSAS software suite encompasses a number of programs for the processing, visualization, analysis and modelling of small‐angle scattering data, with a focus on the data measured from biological macromolecules. Here, new developments in the ATSAS 3.0 package are described. They include IMSIM, for simulating isotropic 2D scattering patterns; IMOP, to perform operations on 2D images and masks; DATRESAMPLE, a method for variance estimation of structural invariants through parametric resampling; DATFT, which computes the pair distance distribution function by a direct Fourier transform of the scattering data; PDDFFIT, to compute the scattering data from a pair distance distribution function, allowing comparison with the experimental data; a new module in DATMW for Bayesian consensus‐based concentration‐independent molecular weight estimation; DATMIF, an ab initio shape analysis method that optimizes the search model directly against the scattering data; DAMEMB, an application to set up the initial search volume for multiphase modelling of membrane proteins; ELLLIP, to perform quasi‐atomistic modelling of liposomes with elliptical shapes; NMATOR, which models conformational changes in nucleic acid structures through normal mode analysis in torsion angle space; DAMMIX, which reconstructs the shape of an unknown intermediate in an evolving system; and LIPMIX and BILMIX, for modelling multilamellar and asymmetric lipid vesicles, respectively. In addition, technical updates were deployed to facilitate maintainability of the package, which include porting the PRIMUS graphical interface to Qt5, updating SASpy – a PyMOL plugin to run a subset of ATSAS tools – to be both Python 2 and 3 compatible, and adding utilities to facilitate mmCIF compatibility in future ATSAS releases. All these features are implemented in ATSAS 3.0, freely available for academic users at https://www.embl‐hamburg.de/biosaxs/software.html.
    Beschreibung: ATSAS is a comprehensive software suite for the processing, visualization, analysis and modelling of small‐angle scattering data. This article describes developments in the ATSAS 3.0 release, including new programs for data simulation and for the structural modelling of lipids, nucleic acids and polydisperse systems. image
    Schlagwort(e): 548 ; small‐angle scattering ; data analysis ; biological macromolecules ; structural modelling ; ATSAS
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  • 26
    Publikationsdatum: 2021-07-04
    Beschreibung: Most common machine learning (ML) algorithms usually work well on balanced training sets, that is, datasets in which all classes are approximately represented equally. Otherwise, the accuracy estimates may be unreliable and classes with only a few values are often misclassified or neglected. This is known as a class imbalance problem in machine learning and datasets that do not meet this criterion are referred to as imbalanced data. Most datasets of soil classes are, therefore, imbalanced data. One of our main objectives is to compare eight resampling strategies that have been developed to counteract the imbalanced data problem. We compared the performance of five of the most common ML algorithms with the resampling approaches. The highest increase in prediction accuracy was achieved with SMOTE (the synthetic minority oversampling technique). In comparison to the baseline prediction on the original dataset, we achieved an increase of about 10, 20 and 10% in the overall accuracy, kappa index and F‐score, respectively. Regarding the ML approaches, random forest (RF) showed the best performance with an overall accuracy, kappa index and F‐score of 66, 60 and 57%, respectively. Moreover, the combination of RF and SMOTE improved the accuracy of the individual soil classes, compared to RF trained on the original dataset and allowed better prediction of soil classes with a low number of samples in the corresponding soil profile database, in our case for Chernozems. Our results show that balancing existing soil legacy data using synthetic sampling strategies can significantly improve the prediction accuracy in digital soil mapping (DSM). Highlights Spatial distribution of soil classes in Iran can be predicted using machine learning (ML) algorithms. The synthetic minority oversampling technique overcomes the drawback of imbalanced and highly biased soil legacy data. When combining a random forest model with synthetic sampling strategies the prediction accuracy of the soil model improves significantly. The resulting new soil map of Iran has a much higher spatial resolution compared to existing maps and displays new soil classes that have not yet been mapped in Iran.
    Beschreibung: Alexander von Humboldt‐Stiftung http://dx.doi.org/10.13039/100005156
    Beschreibung: German Research Foundation http://dx.doi.org/10.13039/501100001659
    Beschreibung: Soil and Water Research Institute, Agricultural Research, Education and Extension Organization, Karaj, Iran
    Schlagwort(e): 631.4 ; covariates ; imbalanced data ; machine learning ; random forest ; soil legacy data
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  • 27
    Publikationsdatum: 2021-03-27
    Beschreibung: Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each crystal. A novel automatic indexing algorithm is presented, which in tests usually gives significantly higher indexing rates than alternative programs currently available for this task. The algorithm does not require prior knowledge of the lattice parameters but can make use of that information if provided, and also allows indexing of diffraction patterns generated by several crystals in the beam. Cases with a small number of Bragg spots per pattern appear to particularly benefit from the new approach. The algorithm has been implemented and optimized for fast execution, making it suitable for real‐time feedback during serial crystallography experiments. It is implemented in an open‐source C++ library and distributed under the LGPLv3 licence. An interface to it has been added to the CrystFEL software suite.
    Beschreibung: A description and evaluation are given of XGANDALF, extended gradient descent algorithm for lattice finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns. image
    Schlagwort(e): 548 ; indexing ; XGANDALF ; CrystFEL ; multiple lattices ; serial crystallography
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  • 28
    Publikationsdatum: 2021-03-27
    Beschreibung: A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink‐beam X‐ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit‐cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink‐beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi‐monochromatic X‐rays and with electrons the algorithm indexed more patterns than other programs tested.
    Beschreibung: pinkIndexer, an algorithm developed for indexing of snapshot diffraction patterns recorded with pink‐beam X‐rays, monochromatic X‐rays and electrons, is described and its use evaluated. image
    Schlagwort(e): 548 ; indexing ; pinkIndexer ; CrystFEL ; pink X‐ray beam ; serial electron diffraction
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  • 29
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-17
    Beschreibung: CRM1 is a nuclear export receptor that has been intensively targeted over the last decade for the development of antitumor and antiviral drugs. Structural analysis of several inhibitor compounds bound to CRM1 revealed that their mechanism of action relies on the covalent modification of a critical cysteine residue (Cys528 in the human receptor) located in the nuclear export signal‐binding cleft. This study presents the crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP at 2.58 Å resolution. The results demonstrate that buffer components can interfere with the characterization of cysteine‐dependent inhibitor compounds.
    Beschreibung: The covalent modification of human CRM1 by 2‐mercaptoethanol interferes with the characterization of cysteine‐dependent inhibitor compounds. image
    Schlagwort(e): 548 ; nuclear export ; cancer ; exportin 1 ; cysteine modification
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  • 30
    Publikationsdatum: 2021-06-16
    Beschreibung: The application of biochar to agricultural soils to increase nutrient availability, crop production and carbon sequestration has gained increasing interest but data from field experiments on temperate, marginal soils are still under‐represented. In the current study, biochar, produced from organic residues (digestates) from a biogas plant, was applied with and without digestates at low (3.4 t ha−1) and intermediate (17.1 t ha−1) rates to two acidic and sandy soils in northern Germany that are used for corn (Zea mays L.) production. Soil nutrient availability, crop yields, microbial biomass and carbon dioxide (CO2) emissions from heterotrophic respiration were measured over two consecutive years. The effects of biochar application depended on the intrinsic properties of the two tested soils and the biochar application rates. Although the soils at the fallow site, with initially low nutrient concentrations, showed a significant increase in pH, soil nutrients and crop yield after low biochar application rates, a similar response was found at the cornfield site only after application of substantially larger amounts of biochar. The effect of a single dose of biochar at the beginning of the experiment diminished over time but was still detectable after 2 years. Whereas plant available nutrient concentrations increased after biochar application, the availability of potentially phytotoxic trace elements (Zn, Pb, Cd, Cr) decreased significantly, and although slight increases in microbial biomass carbon and heterotrophic CO2 fluxes were observed after biochar application, they were mostly not significant. The results indicate that the application of relatively small amounts of biochar could have positive effects on plant available nutrients and crop yields of marginal arable soils and may decrease the need for mineral fertilizers while simultaneously increasing the sequestration of soil organic carbon. Highlights A low rate of biochar increased plant available nutrients and crop yield on marginal soils. Biochar application reduced the availability of potentially harmful trace elements. Heterotrophic respiration showed no clear response to biochar application. Biochar application may reduce fertilizer need and increase carbon sequestration on marginal soils.
    Beschreibung: German Academic Exchange Service http://dx.doi.org/10.13039/501100001655
    Beschreibung: Institute Strategic Programme grants, “Soils to Nutrition”
    Schlagwort(e): 631.4 ; black carbon ; carbon sequestration ; corn ; digestate ; heterotrophic respiration ; marginal soils ; microbial biomass
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  • 31
    Publikationsdatum: 2021-06-26
    Beschreibung: Owing to the development of X‐ray focusing optics during the past decades, synchrotron‐based X‐ray microscopy techniques allow the study of specimens with unprecedented spatial resolution, down to 10 nm, using soft and medium X‐ray photon energies, though at the expense of the field of view (FOV). One of the approaches to increase the FOV to square millimetres is raster‐scanning of the specimen using a single nanoprobe; however, this results in a long data acquisition time. This work employs an array of inclined biconcave parabolic refractive multi‐lenses (RMLs), fabricated by deep X‐ray lithography and electroplating to generate a large number of long X‐ray foci. Since the FOV is limited by the pattern height if a single RML is used by impinging X‐rays parallel to the substrate, many RMLs at regular intervals in the orthogonal direction were fabricated by tilted exposure. By inclining the substrate correspondingly to the tilted exposure, 378000 X‐ray line foci were generated with a length in the centimetre range and constant intervals in the sub‐micrometre range. The capability of this new X‐ray focusing device was first confirmed using ray‐tracing simulations and then using synchrotron radiation at BL20B2 of SPring‐8, Japan. Taking account of the fact that the refractive lens is effective for focusing high‐energy X‐rays, the experiment was performed with 35 keV X‐rays. Next, by scanning a specimen through the line foci, this device was used to perform large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy (PSR‐STHXM) with a 780 ± 40 nm spatial resolution within an FOV of 1.64 cm × 1.64 cm (limited by the detector area) and a total scanning time of 4 min. Biomedical implant abutments fabricated via selective laser melting using Ti–6Al–4V medical alloy were measured by PSR‐STHXM, suggesting its unique potential for studying extended and thick specimens. Although the super‐resolution function was realized in one dimension in this study, it can be expanded to two dimensions by aligning a pair of presented devices orthogonally.
    Beschreibung: A new X‐ray focusing device generates hundreds of thousands of line foci, periodically spaced in the sub‐micrometre range, with centimetre length. It enables to achieve large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy. image
    Schlagwort(e): 502.82 ; inclined refractive X‐ray multi‐lens array ; pixel super‐resolution ; scanning transmission hard X‐ray microscopy ; deep X‐ray lithography and electroplating
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  • 32
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-07-02
    Beschreibung: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented. First experimental tests of the concept yield a diffraction efficiency of 0.18%; however, the calculations indicate a theoretical efficiency and contrast of 〉30% and 10−5, respectively. The full efficiency of the pulse picker has not been reached yet due to a long‐range thermal deformation of the sample after absorption of the excitation laser. This method can be implemented in a broad spectral range (100 eV to 20 keV) and is only minimally invasive to an existing setup.
    Beschreibung: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented.
    Schlagwort(e): 548 ; synchrotron ; time‐resolved ; thermal deformation ; transient grating ; pulse picking
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  • 33
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-06
    Beschreibung: The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP for optical pump/X‐ray probe experiments at the electron storage ring BESSY II is dedicated to investigating the structural response of thin film samples and heterostructures after their excitation with ultrashort laser pulses and/or electric field pulses. It enables experiments with access to symmetric and asymmetric Bragg reflections via a four‐circle diffractometer and it is possible to keep the sample in high vacuum and vary the sample temperature between ∼15 K and 350 K. The femtosecond laser system permanently installed at the beamline allows for optical excitation of the sample at 1028 nm. A non‐linear optical setup enables the sample excitation also at 514 nm and 343 nm. A time‐resolution of 17 ps is achieved with the `low‐α' operation mode of the storage ring and an electronic variation of the delay between optical pump and hard X‐ray probe pulse conveniently accesses picosecond to microsecond timescales. Direct time‐resolved detection of the diffracted hard X‐ray synchrotron pulses use a gated area pixel detector or a fast point detector in single photon counting mode. The range of experiments that are reliably conducted at the endstation and that detect structural dynamics of samples excited by laser pulses or electric fields are presented.
    Beschreibung: The KMC‐3 XPP endstation of the synchrotron BESSY II is dedicated to time‐resolved studies of structural dynamics of matter upon optical and/or electrical excitation using hard X‐ray diffraction with an accessible time range from 17 ps to several microseconds. image
    Schlagwort(e): 548 ; beamline instrumentation ; time‐resolved X‐ray diffraction ; optical excitation ; thermal transport ; ferroelectric switching
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  • 34
    Publikationsdatum: 2021-06-27
    Beschreibung: Social inequalities lead to flood resilience inequalities across social groups, a topic that requires improved documentation and understanding. The objective of this paper is to attend to these differences by investigating self‐stated flood recovery across genders in Vietnam as a conceptual replication of earlier results from Germany. This study employs a regression‐based analysis of 1,010 respondents divided between a rural coastal and an urban community in Thua Thien‐Hue province. The results highlight an important set of recovery process‐related variables. The set of relevant variables is similar across genders in terms of inclusion and influence, and includes age, social capital, internal and external support after a flood, perceived severity of previous flood impacts, and the perception of stress‐resilience. However, women were affected more heavily by flooding in terms of longer recovery times, which should be accounted for in risk management. Overall, the studied variables perform similarly in Vietnam and Germany. This study, therefore, conceptually replicates previous results suggesting that women display slightly slower recovery levels as well as that psychological variables influence recovery rates more than adverse flood impacts. This provides an indication of the results' potentially robust nature due to the different socio‐environmental contexts in Germany and Vietnam.
    Schlagwort(e): 333.7 ; flood recovery ; resilience ; societal equity ; vulnerability
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  • 35
    Publikationsdatum: 2021-03-27
    Beschreibung: The crystal structures of sodium ethoxide (sodium ethanolate, NaOEt), sodium n‐propoxide (sodium n‐propanolate, NaOnPr), sodium n‐butoxide (sodium n‐butanolate, NaOnBu) and sodium n‐pentoxide (sodium n‐amylate, NaOnAm) were determined from powder X‐ray diffraction data. NaOEt crystallizes in space group P421m, with Z = 2, and the other alkoxides crystallize in P4/nmm, with Z = 2. To resolve space‐group ambiguities, a Bärnighausen tree was set up, and Rietveld refinements were performed with different models. In all structures, the Na and O atoms form a quadratic net, with the alkyl groups pointing outwards on both sides (anti‐PbO type). The alkyl groups are disordered. The disorder becomes even more pronounced with increasing chain length. Recrystallization from the corresponding alcohols yielded four sodium alkoxide solvates: sodium ethoxide ethanol disolvate (NaOEt·2EtOH), sodium n‐propoxide n‐propanol disolvate (NaOnPr·2nPrOH), sodium isopropoxide isopropanol pentasolvate (NaOiPr·5iPrOH) and sodium tert‐amylate tert‐amyl alcohol monosolvate (NaOtAm·tAmOH, tAm = 2‐methyl‐2‐butyl). Their crystal structures were determined by single‐crystal X‐ray diffraction. All these solvates form chain structures consisting of Na+, –O− and –OH groups, encased by alkyl groups. The hydrogen‐bond networks diverge widely among the solvate structures. The hydrogen‐bond topology of the iPrOH network in NaOiPr·5iPrOH shows branched hydrogen bonds and differs considerably from the networks in pure crystalline iPrOH.
    Beschreibung: The crystal structures of NaOEt, NaOPr, NaOBu and NaOAm (Am = amyl = pentyl) were determined from powder data. These compounds crystallize in an anti‐PbO structure in the space groups P21m and P4/nmm. Additionally, solvates with the composition NaOEt·2EtOH, NaOPr·2PrOH, NaOiPr·5iPrOH and NaOtAm·tAmOH were synthesized, and their structures were determined from single crystals. They form interesting chain structures of different compositions and topologies. image
    Schlagwort(e): 548 ; sodium alkoxide ; powder data ; solvate ; isopropanol ; Bärnighausen tree ; PXRD
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  • 36
    Publikationsdatum: 2021-07-05
    Beschreibung: Nitrogen (N) fertilization is the major contributor to nitrous oxide (N2O) emissions from agricultural soil, especially in post‐harvest seasons. This study was carried out to investigate whether ryegrass serving as cover crop affects soil N2O emissions and denitrifier community size. A microcosm experiment was conducted with soil planted with perennial ryegrass (Lolium perenne L.) and bare soil, each with four levels of N fertilizer (0, 5, 10 and 20 g N m−2; applied as calcium ammonium nitrate). The closed‐chamber approach was used to measure soil N2O fluxes. Real‐time PCR was used to estimate the biomass of bacteria and fungi and the abundance of genes involved in denitrification in soil. The results showed that the presence of ryegrass decreased the nitrate content in soil. Cumulative N2O emissions of soil with grass were lower than in bare soil at 5 and 10 g N m−2. Fertilization levels did not affect the abundance of soil bacteria and fungi. Soil with grass showed greater abundances of bacteria and fungi, as well as microorganisms carrying narG, napA, nirK, nirS and nosZ clade I genes. It is concluded that ryegrass serving as a cover crop holds the potential to mitigate soil N2O emissions in soils with moderate or high NO3− concentrations. This highlights the importance of cover crops for the reduction of N2O emissions from soil, particularly following N fertilization. Future research should explore the full potential of ryegrass to reduce soil N2O emissions under field conditions as well as in different soils. Highlights This study was to investigate whether ryegrass serving as cover crop affects soil N2O emissions and denitrifier community size; Plant reduced soil N substrates on one side, but their root exudates stimulated denitrification on the other side; N2O emissions were lower in soil with grass than bare soil at medium fertilizer levels, and growing grass stimulated the proliferation of almost all the denitrifying bacteria except nosZ clade II; Ryegrass serving as a cover crop holds the potential to mitigate soil N2O emissions.
    Beschreibung: China Scholarship Council http://dx.doi.org/10.13039/501100004543
    Beschreibung: The National Science Project for University of Anhui Province
    Schlagwort(e): 551.9 ; 631.4 ; denitrification ; perennial ryegrass (Lolium perenne L.) ; soil bacteria ; soil CO2 emissions ; soil N2O emissions
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  • 37
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    Unbekannt
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-03-27
    Beschreibung: Small‐angle X‐ray scattering from GaN nanowires grown on Si(111) is measured in the grazing‐incidence geometry and modelled by means of a Monte Carlo simulation that takes into account the orientational distribution of the faceted nanowires and the roughness of their side facets. It is found that the scattering intensity at large wavevectors does not follow Porod's law I(q) ∝ q−4. The intensity depends on the orientation of the side facets with respect to the incident X‐ray beam. It is maximum when the scattering vector is directed along a facet normal, reminiscent of surface truncation rod scattering. At large wavevectors q, the scattering intensity is reduced by surface roughness. A root‐mean‐square roughness of 0.9 nm, which is the height of just 3–4 atomic steps per micrometre‐long facet, already gives rise to a strong intensity reduction.
    Beschreibung: The intensity of small‐angle X‐ray scattering from GaN nanowires on Si(111) depends on the orientation of the side facets with respect to the incident beam. This reminiscence of truncation rod scattering gives rise to a deviation from Porod's law. A roughness of just 3–4 atomic steps per micrometre‐long side facet notably changes the intensity curves. image
    Schlagwort(e): 548 ; nanowires ; Porod's law ; facet truncation rods ; small‐angle X‐ray scattering ; SAXS ; grazing‐incidence small‐angle X‐ray scattering ; GISAXS
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  • 38
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-28
    Beschreibung: Recent developments in cryogenic electron microscopy (cryo‐EM) have enabled structural studies of large macromolecular complexes at resolutions previously only attainable using macromolecular crystallography. Although a number of methods can already assist in de novo building of models into high‐resolution cryo‐EM maps, automated and reliable map interpretation remains a challenge. Presented here is a systematic study of the accuracy of models built into cryo‐EM maps using ARP/wARP. It is demonstrated that the local resolution is a good indicator of map interpretability, and for the majority of the test cases ARP/wARP correctly builds 90% of main‐chain fragments in regions where the local resolution is 4.0 Å or better. It is also demonstrated that the coordinate accuracy for models built into cryo‐EM maps is comparable to that of X‐ray crystallographic models at similar local cryo‐EM and crystallographic resolutions. The model accuracy also correlates with the refined atomic displacement parameters.
    Schlagwort(e): 548 ; ARP/wARP ; model building ; cryo‐EM ; model accuracy ; sequence assignment
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  • 39
    Publikationsdatum: 2021-06-05
    Beschreibung: Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single‐crystal X‐ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.
    Beschreibung: A new orthocarbonate, Sr2CO4, was synthesized under extreme pressure and temperature conditions of 92 GPa and 2500 K, respectively. The crystal structure of the compound s fully characterized in situ by synchrotron single‐crystal X‐ray diffraction and DFT calculations were employed to provide insight into its equation of state, Raman and IR spectra, and bonding. image
    Schlagwort(e): 548 ; orthocarbonates ; crystal structure ; single‐crystal X‐ray diffraction ; high pressure ; Sr2CO4
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  • 40
    Publikationsdatum: 2021-06-28
    Beschreibung: Small‐angle X‐ray scattering (SAXS) is an established method for studying nanostructured systems and in particular biological macromolecules in solution. To obtain element‐specific information about the sample, anomalous SAXS (ASAXS) exploits changes of the scattering properties of selected atoms when the energy of the incident X‐rays is close to the binding energy of their electrons. While ASAXS is widely applied to condensed matter and inorganic systems, its use for biological macromolecules is challenging because of the weak anomalous effect. Biological objects are often only available in small quantities and are prone to radiation damage, which makes biological ASAXS measurements very challenging. The BioSAXS beamline P12 operated by the European Molecular Biology Laboratory (EMBL) at the PETRA III storage ring (DESY, Hamburg) is dedicated to studies of weakly scattering objects. Here, recent developments at P12 allowing for ASAXS measurements are presented. The beamline control, data acquisition and data reduction pipeline of the beamline were adapted to conduct ASAXS experiments. Modelling tools were developed to compute ASAXS patterns from atomic models, which can be used to analyze the data and to help designing appropriate data collection strategies. These developments are illustrated with ASAXS experiments on different model systems performed at the P12 beamline.
    Schlagwort(e): 548 ; ASAXS ; biological SAXS ; metalloproteins ; gold nanoparticles ; anomalous scattering ; beamline development
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  • 41
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    Unbekannt
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-27
    Beschreibung: Binary III–V nitrides such as AlN, GaN and InN in the wurtzite‐type structure have long been considered as potent semiconducting materials because of their optoelectronic properties, amongst others. With rising concerns over the utilization of scarce elements, a replacement of the trivalent cations by others in ternary and multinary nitrides has led to the development of different variants of nitrides and oxide nitrides crystallizing in lower‐symmetry variants of wurtzite. This work presents the symmetry relationships between these structural types specific to nitrides and oxide nitrides and updates some prior work on this matter. The non‐existence of compounds crystallizing in Pmc21, formally the highest subgroup of the wurtzite type fulfilling Pauling's rules for 1:1:2 stoichiometries, has been puzzling scientists for a while; a rationalization is given, from a crystallographic basis, of why this space group is unlikely to be adopted.
    Schlagwort(e): 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 42
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    Unbekannt
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-20
    Beschreibung: An approach for the comparison of pair distribution functions (PDFs) has been developed using a similarity measure based on cross‐correlation functions. The PDF is very sensitive to changes in the local structure, i.e. small deviations in the structure can cause large signal shifts and significant discrepancies between the PDFs. Therefore, a comparison based on pointwise differences (e.g. R values and difference curves) may lead to the assumption that the investigated PDFs as well as the corresponding structural models are not in agreement at all, whereas a careful visual inspection of the investigated structural models and corresponding PDFs may reveal a relatively good match. To quantify the agreement of different PDFs for those cases an alternative approach is introduced: the similarity measure based on cross‐correlation functions. In this paper, the power of this application of the similarity measure to the analysis of PDFs is highlighted. The similarity measure is compared with the classical Rwp values as representative of the comparison based on pointwise differences as well as with the Pearson product‐moment correlation coefficient, using polymorph IV of barbituric acid as an example.
    Beschreibung: A novel approach to the quantification of the agreement between pair distribution functions by a similarity measure based on cross‐correlation functions is introduced and evaluated. image
    Schlagwort(e): 548 ; pair distribution functions ; similarity measures ; total scattering techniques ; cross‐correlation functions ; R values
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  • 43
    Publikationsdatum: 2021-06-26
    Beschreibung: The high‐precision X‐ray diffraction setup for work with diamond anvil cells (DACs) in interaction chamber 2 (IC2) of the High Energy Density instrument of the European X‐ray Free‐Electron Laser is described. This includes beamline optics, sample positioning and detector systems located in the multipurpose vacuum chamber. Concepts for pump–probe X‐ray diffraction experiments in the DAC are described and their implementation demonstrated during the First User Community Assisted Commissioning experiment. X‐ray heating and diffraction of Bi under pressure, obtained using 20 fs X‐ray pulses at 17.8 keV and 2.2 MHz repetition, is illustrated through splitting of diffraction peaks, and interpreted employing finite element modeling of the sample chamber in the DAC.
    Beschreibung: The high‐precision X‐ray diffraction (XRD) setup for work with diamond anvil cells (DACs) in Interaction Chamber 2 of the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser is described. image
    Schlagwort(e): 548 ; diamond anvil cells ; X‐ray free‐electron lasers ; high‐precision X‐ray diffraction ; finite element modeling
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  • 44
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-26
    Beschreibung: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from orientation‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. Owing to the anisotropy of the crystal structure in the (100) and (001) directions, a significant deviation of the measured reflectance at the Si L2,3 and O K absorption edges is observed. The anisotropy in the optical constants reconstructed from these data is also confirmed by ab initio Bethe–Salpeter equation calculations for the O K edge. This new experimental data set expands the existing literature data for quartz crystal optical constants significantly, particularly in the near‐edge regions.
    Beschreibung: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from polarization‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. The reconstructed anisotropy in the optical constants is also confirmed by ab initio Bethe–Salpeter equation calculations of the O K edge. image
    Schlagwort(e): 548 ; optical constants ; quartz ; anisotropy ; soft X‐ray reflectometry
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  • 45
    Publikationsdatum: 2021-07-05
    Beschreibung: Mixed ionic electronic conducting ceramics Nd6−yWO12−δ (δ is the oxygen deficiency) provide excellent stability in harsh environments containing strongly reactive gases such as CO2, CO, H2, H2O or H2S. Due to this chemical stability, they are promising and cost‐efficient candidate materials for gas separation, catalytic membrane reactors and protonic ceramic fuel cell technologies. As in La6−yWO12−δ, the ionic/electronic transport mechanism in Nd6−yWO12−δ is expected to be largely controlled by the crystal structure, the conclusive determination of which is still lacking. This work presents a crystallographic study of Nd5.8WO12−δ and molybdenum‐substituted Nd5.7W0.75Mo0.25O12−δ prepared by the citrate complexation route. High‐resolution synchrotron and neutron powder diffraction data were used in combined Rietveld refinements to unravel the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ. Both investigated samples crystallize in a defect fluorite crystal structure with space group Fm3m and doubled unit‐cell parameter due to cation ordering. Mo replaces W at both Wyckoff sites 4a and 48h and is evenly distributed, in contrast with La6−yWO12−δ. X‐ray absorption spectroscopy as a function of partial pressure pO2 in the near‐edge regions excludes oxidation state changes of Nd (Nd3+) and W (W6+) in reducing conditions: the enhanced hydrogen permeation, i.e. ambipolar conduction, observed in Mo‐substituted Nd6−yWO12−δ is therefore explained by the higher Mo reducibility and the creation of additional – disordered – oxygen vacancies.
    Beschreibung: The crystal structures of non‐substituted and Mo‐substituted neodymium tungstates are described in detail through neutron diffraction and high‐resolution X‐ray diffraction. Combined X‐ray and neutron diffraction refinements and electron probe micro‐analysis were employed to locate Mo atoms in the crystal structure of Nd6−yW1−zMozO12−δ (z = 0, 0.25), while X‐ray absorption spectroscopy in the near‐edge regions confirmed no changes in the oxidation states of Nd and W.
    Schlagwort(e): 548 ; powder diffraction ; mixed conductors ; X‐ray absorption spectroscopy (XAS) ; Nd6−yWO12−δ
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  • 46
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    Unbekannt
    Blackwell Publishing Ltd | Malden, US
    Publikationsdatum: 2021-07-04
    Beschreibung: High‐performance numerical codes are an indispensable tool for hydrogeologists when modeling subsurface flow and transport systems. But as they are written in compiled languages, like C/C++ or Fortran, established software packages are rarely user‐friendly, limiting a wider adoption of such tools. OpenGeoSys (OGS), an open‐source, finite‐element solver for thermo‐hydro‐mechanical–chemical processes in porous and fractured media, is no exception. Graphical user interfaces may increase usability, but do so at a dramatic reduction of flexibility and are difficult or impossible to integrate into a larger workflow. Python offers an optimal trade‐off between these goals by providing a highly flexible, yet comparatively user‐friendly environment for software applications. Hence, we introduce ogs5py, a Python‐API for the OpenGeoSys 5 scientific modeling package. It provides a fully Python‐based representation of an OGS project, a large array of convenience functions for users to interact with OGS and connects OGS to the scientific and computational environment of Python.
    Beschreibung: German Federal Environmental Foundation http://dx.doi.org/10.13039/100007636
    Beschreibung: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Schlagwort(e): 551.49 ; hydrogeology ; subsurface flow ; modeling ; software
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  • 47
    Publikationsdatum: 2021-06-30
    Beschreibung: Niobium metal foils were heat‐treated at 900°C under different conditions and in situ investigated with time‐resolved X‐ray absorption fine‐structure (EXAFS and XANES) measurements. The present study aims to mimic the conditions usually applied for heat treatments of Nb materials used for superconducting radiofrequency cavities, in order to better understand the evolving processes during vacuum annealing as well as for heat treatments in controlled dilute gases. Annealing in vacuum in a commercially available cell showed a substantial amount of oxidation, so that a designated new cell was designed and realized, allowing treatments under clean high‐vacuum conditions as well as under well controllable gas atmospheres. The experiments performed under vacuum demonstrated that the original structure of the Nb foils is preserved, while a detailed evaluation of the X‐ray absorption fine‐structure data acquired during treatments in dilute air atmospheres (10−5 mbar to 10−3 mbar) revealed a linear oxidation with the time of the treatment, and an oxidation rate proportional to the oxygen (air) pressure. The structure of the oxide appears to be very similar to that of polycrystalline NbO. The cell also permits controlled exposures to other reactive gases at elevated temperatures; here the Nb foils were exposed to dilute nitrogen atmospheres after a pre‐conditioning of the studied Nb material for one hour under high‐vacuum conditions, in order to imitate typical conditions used for nitrogen doping of cavity materials. Clear structural changes induced by the N2 exposure were found; however, no evidence for the formation of niobium nitride could be derived from the EXAFS and XANES experiments. The presented results establish the feasibility to study the structural changes of the Nb materials in situ during heat treatments in reactive gases with temporal resolution, which are important to better understand the underlaying mechanisms and the dynamics of phase formation during those heat treatments in more detail.
    Schlagwort(e): 548 ; in situ EXAFS ; high temperature ; time‐resolved EXAFS ; niobium
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  • 48
    Publikationsdatum: 2021-06-27
    Beschreibung: Transport processes that lead to exchange of mass between surface water and groundwater play a significant role for the ecological functioning of aquatic systems, for hydrological processes and for biogeochemical transformations. In this study, we present a novel integral modeling approach for flow and transport at the sediment–water interface. The model allows us to simultaneously simulate turbulent surface and subsurface flow and transport with the same conceptual approach. For this purpose, a conservative transport equation was implemented to an existing approach that uses an extended version of the Navier–Stokes equations. Based on previous flume studies which investigated the spreading of a dye tracer under neutral, losing and gaining flow conditions the new solver is validated. Tracer distributions of the experiments are in close agreement with the simulations. The simulated flow paths are significantly affected by in‐ and outflowing groundwater flow. The highest velocities within the sediment are found for losing condition, which leads to shorter residence times compared to neutral and gaining conditions. The largest extent of the hyporheic exchange flow is observed under neutral condition. The new solver can be used for further examinations of cases that are not suitable for the conventional coupled models, for example, if Reynolds numbers are larger than 10. Moreover, results gained with the integral solver provide high‐resolution information on pressure and velocity distributions at the rippled streambed, which can be used to improve flow predictions. This includes the extent of hyporheic exchange under varying ambient groundwater flow conditions.
    Beschreibung: Technische Universität Berlin, Germany
    Beschreibung: German Research Foundation http://dx.doi.org/10.13039/501100001659
    Schlagwort(e): 551.4 ; aquatic systems ; sediment-water interface ; transport model
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  • 49
    Publikationsdatum: 2021-03-27
    Beschreibung: High‐pressure single‐crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator‐to‐semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory‐based calculations show that at ambient conditions the channels in the structure host the stereochemically‐active Pb 6s2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
    Beschreibung: The structure of Pb2SnO4 is found to strongly distort on compression and a structural phase transition with a change of space group from Pbam to Pnam occurs at ∼11 GPa. Our complementary DFT‐based calculations show that at ambient conditions, the channels in the structure host the stereochemically active Pb 6s2 lone electron pairs which form bonds between the Pb2+ ions with increasing pressure. image
    Schlagwort(e): 548 ; lead stannate (Pb2SnO4) ; density functional theory ; high‐pressure X‐ray diffraction ; pressure‐induced phase transition ; insulator–semiconductor transition
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  • 50
    Publikationsdatum: 2021-07-05
    Beschreibung: Sustainable arable cropping relies on repeated liming. Yet, the associated increase in soil pH can reduce the availability of iron (Fe) to plants. We hypothesized that repeated liming, but not pedogenic processes such as lessivage (i.e., translocation of clay particles), alters the Fe cycle in Luvisol soil, thereby affecting Fe isotope composition in soils and crops. Hence, we analysed Fe concentrations and isotope compositions in soil profiles and winter rye from the long‐term agricultural experimental site in Berlin‐Dahlem, Germany, where a controlled liming trial with three field replicates per treatment has been conducted on Albic Luvisols since 1923. Heterogeneity in subsoil was observed at this site for Fe concentration but not for Fe isotope composition. Lessivage had not affected Fe isotope composition in the soil profiles. The results also showed that almost 100 years of liming lowered the concentration of the HCl‐extractable Fe that was potentially available for plant uptake in the surface soil (0–15 cm) from 1.03 (standard error (SE) 0.03) to 0.94 (SE 0.01) g kg−1. This HCl‐extractable Fe pool contained isotopically lighter Fe (δ56Fe = −0.05 to −0.29‰) than the bulk soil (δ56Fe = −0.08 to 0.08‰). However, its Fe isotope composition was not altered by the long‐term lime application. Liming resulted in relatively lower Fe concentrations in the roots of winter rye. In addition, liming led to a heavier Fe isotope composition of the whole plants compared with those grown in the non‐limed plots (δ56FeWholePlant_ + Lime = −0.12‰, SE 0.03 vs. δ56FeWholePlant_‐Lime = −0.21‰, SE 0.01). This suggests that the elevated soil pH (increased by one unit due to liming) promoted the Fe uptake strategy through complexation of Fe(III) from the rhizosphere, which favoured heavier Fe isotopes. Overall, the present study showed that liming and a related increase in pH did not affect the Fe isotope compositions of the soil, but may influence the Fe isotope composition of plants grown in the soil if they alter their Fe uptake strategy upon the change of Fe availability. Highlights Fe concentrations and stocks, but not Fe isotope compositions, were more heterogeneous in subsoil than in topsoil. Translocation of clay minerals did not result in Fe isotope fractionation in the soil profile of a Luvisol. Liming decreased Fe availability in topsoil, but did not affect its δ56Fe values. Uptake of heavier Fe isotopes by graminaceous crops was more pronounced at elevated pH.
    Beschreibung: Bundesministerium für Bildung und Forschung http://dx.doi.org/10.13039/501100002347
    Schlagwort(e): 551.9 ; liming ; plant‐available Fe pool in soil ; winter rye ; δ56Fe
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  • 51
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    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-05
    Beschreibung: Heterovalent ternary nitrides are considered one of the promising classes of materials for photovoltaics, combining attractive physical properties with low toxicity and element abundance. One of the front‐runner systems under consideration is ZnSnN2. Although it is nominally a ternary compound, no clear crystallographic evidence for cation ordering has been observed so far. An attempt to elucidate this discrepancy [Quayle (2020). Acta Cryst. A76, 410–420] was the trigger for an intensive discussion between the authors, and an agreement was reached to elaborate on some points in order to set things in perspective. Rather than using a conventional comment–answer scheme, this is published in the form of a joint discussion to celebrate constructive criticism and collegiality.
    Beschreibung: A scientific exchange on an earlier paper [Quayle (2020). Acta Cryst. A76, 410–420] has led to the clarification of some of the points. image
    Schlagwort(e): 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 52
    Publikationsdatum: 2021-06-26
    Beschreibung: X‐SPEC is a high‐flux spectroscopy beamline at the KIT (Karlsruhe Institute of Technology) Synchrotron for electron and X‐ray spectroscopy featuring a wide photon energy range. The beamline is equipped with a permanent magnet undulator with two magnetic structures of different period lengths, a focusing variable‐line‐space plane‐grating monochromator, a double‐crystal monochromator and three Kirkpatrick–Baez mirror pairs. By selectively moving these elements in or out of the beam, X‐SPEC is capable of covering an energy range from 70 eV up to 15 keV. The flux of the beamline is maximized by optimizing the magnetic design of the undulator, minimizing the number of optical elements and optimizing their parameters. The beam can be focused into two experimental stations while maintaining the same spot position throughout the entire energy range. The first experimental station is optimized for measuring solid samples under ultra‐high‐vacuum conditions, while the second experimental station allows in situ and operando studies under ambient conditions. Measurement techniques include X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS).
    Beschreibung: X‐SPEC is a high‐flux undulator beamline for electron and X‐ray spectroscopy with an energy range from 70 eV to 15 keV. It offers X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS) for in vacuo, in situ and operando sample environments. image
    Schlagwort(e): 548 ; undulator beamline ; soft X‐ray ; tender X‐ray ; hard X‐ray ; in situ ; operando ; HAXPES ; RIXS ; XAS ; XES
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  • 53
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    Unbekannt
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-06-26
    Beschreibung: A method for the ab initio crystal structure determination of organic compounds by a fit to the pair distribution function (PDF), without prior knowledge of lattice parameters and space group, has been developed. The method is called `PDF‐Global‐Fit' and is implemented by extension of the program FIDEL (fit with deviating lattice parameters). The structure solution is based on a global optimization approach starting from random structural models in selected space groups. No prior indexing of the powder data is needed. The new method requires only the molecular geometry and a carefully determined PDF. The generated random structures are compared with the experimental PDF and ranked by a similarity measure based on cross‐correlation functions. The most promising structure candidates are fitted to the experimental PDF data using a restricted simulated annealing structure solution approach within the program TOPAS, followed by a structure refinement against the PDF to identify the correct crystal structure. With the PDF‐Global‐Fit it is possible to determine the local structure of crystalline and disordered organic materials, as well as to determine the local structure of unindexable powder patterns, such as nanocrystalline samples, by a fit to the PDF. The success of the method is demonstrated using barbituric acid as an example. The crystal structure of barbituric acid form IV solved and refined by the PDF‐Global‐Fit is in excellent agreement with the published crystal structure data.
    Schlagwort(e): 548 ; pair distribution function analysis ; structure determination ; total scattering technique ; similarity measures ; PDF‐Global‐Fit
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  • 54
    Publikationsdatum: 2021-07-01
    Beschreibung: Vibrio species play a crucial role in maintaining the carbon and nitrogen balance between the oceans and the land through their ability to employ chitin as a sole source of energy. This study describes the structural basis for the action of the GH20 β‐N‐acetylglucosaminidase (VhGlcNAcase) in chitin metabolism by Vibrio campbellii (formerly V. harveyi) strain ATCC BAA‐1116. Crystal structures of wild‐type VhGlcNAcase in the absence and presence of the sugar ligand, and of the unliganded D437A mutant, were determined. VhGlcNAcase contains three distinct domains: an N‐terminal carbohydrate‐binding domain linked to a small α+β domain and a C‐terminal (β/α)8 catalytic domain. The active site of VhGlcNAcase has a narrow, shallow pocket that is suitable for accommodating a small chitooligosaccharide. VhGlcNAcase is a monomeric enzyme of 74 kDa, but its crystal structures show two molecules of enzyme per asymmetric unit, in which Gln16 at the dimeric interface of the first molecule partially blocks the entrance to the active site of the neighboring molecule. The GlcNAc unit observed in subsite −1 makes exclusive hydrogen bonds to the conserved residues Arg274, Tyr530, Asp532 and Glu584, while Trp487, Trp546, Trp582 and Trp505 form a hydrophobic wall around the −1 GlcNAc. The catalytic mutants D437A/N and E438A/Q exhibited a drastic loss of GlcNAcase activity, confirming the catalytic role of the acidic pair (Asp437–Glu438).
    Beschreibung: Crystal structures of a GH20 β‐N‐acetylglucosaminidase from V. campbellii reveal substrate specificity in chitin utilization.
    Schlagwort(e): 577.14 ; GH20 β‐N‐acetylglucosaminidase ; chitin recycling ; Vibrio spp ; marine bacteria
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  • 55
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    Unbekannt
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-09-29
    Beschreibung: The resolution function of a spectrometer based on a strongly bent single crystal (bending radius of 10 cm or less) is evaluated. It is shown that the resolution is controlled by two parameters: (i) the ratio of the lattice spacing of the chosen reflection to the crystal thickness and (ii) a single parameter comprising crystal thickness, its bending radius, distance to a detector, and anisotropic elastic constants of the chosen crystal. The results allow the optimization of the parameters of bent‐crystal spectrometers for the hard X‐ray free‐electron laser sources.
    Beschreibung: The resolution function of a bent‐crystal spectrometer for pulses of an X‐ray free‐electron laser is evaluated. Under appropriate conditions, the energy resolution reaches the ratio of the lattice spacing to the crystal thickness. image
    Schlagwort(e): 548 ; X‐ray free‐electron lasers ; X‐ray spectroscopy ; bent crystals ; diamond crystal optics ; femtosecond X‐ray diffraction
    Materialart: map
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  • 56
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    Unbekannt
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Publikationsdatum: 2021-09-29
    Beschreibung: To study and control the incoherent inelastic background in small‐angle neutron scattering, which makes a significant contribution to the detected scattering from hydrocarbon systems, the KWS‐2 small‐angle neutron scattering diffractometer operated by the Jülich Centre for Neutron Science (JCNS) at Heinz‐Maier Leibnitz Zentrum (MLZ), Garching, Germany, was equipped with a secondary single‐disc chopper that is placed in front of the sample stage. This makes it possible to record in time‐of‐flight mode the scattered neutrons in the high‐Q regime of the instrument (i.e. short incoming wavelengths and detection distances) and to discard the inelastic component from the measured data. Examples of measurements on different materials routinely used as standard samples, sample containers and solvents in the experiments at KWS‐2 are presented. When only the elastic region of the spectrum is used in the data‐reduction procedure, a decrease of up to two times in the incoherent background of the experimentally measured scattering cross section may be obtained. The proof of principle is demonstrated on a solution of bovine serum albumin in D2O.
    Beschreibung: A new chopper has been installed at the sample position in front of the sample stage at the KWS‐2 small‐angle neutron‐scattering diffractometer of the Jülich Centre for Neutron Science. The pulsed beam and the time‐of‐flight data acquisition enable the separation of elastic and inelastic scattering from hydrogenous samples.
    Schlagwort(e): 548 ; TOF‐SANS ; incoherent neutron scattering ; inelastic neutron scattering ; hydrocarbon systems
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  • 57
    Publikationsdatum: 2021-09-29
    Beschreibung: Coping with the growing impacts of flooding in EU countries, a paradigm shift in flood management can be observed, moving from safety‐based towards risk‐based approaches and holistic perspectives. Flood resilience is a common denominator of most of the approaches. In this article, we present the ‘Flood Resilience Rose’ (FRR), a management tool to promote harmonised action towards flood resilience in European regions and beyond. The FRR is a result of a two‐step process. First, based on scientific concepts as well as analysis of relevant policy documents, we identified three ‘levels of operation’. The first level refers to the EU Floods Directive and an extended multi‐layer safety approach, comprising the four different layers of protection, prevention, preparedness and recovery, and related measures to be taken. This level is not independent but depends both on the institutional (second level) and the wider (third level) context. Second, we used surveys, semi‐structured interviews and group discussions during workshops with experts from Belgium, Denmark, Germany, the Netherlands and the United Kingdom to validate the definitions and the FRR's practical relevance. The presented FRR is thus the result of rigorous theoretical and practical consideration and provides a tool capable to strengthen flood risk management practice.
    Beschreibung: European Regional Development Fund http://dx.doi.org/10.13039/501100008530
    Schlagwort(e): 551.48 ; flood defence measures ; governance and institutions ; integrated flood risk management ; resilience
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  • 58
    Publikationsdatum: 2021-09-29
    Beschreibung: Cubic rare‐earth sesquioxide crystals are strongly demanded host materials for high power lasers, but due to their high melting points investigations on their thermodynamics and the growth of large‐size crystals of high optical quality remain a challenge. Detailed thermal investigations of the ternary system Lu2O3–Sc2O3–Y2O3 revealing a large range of compositions with melting temperatures below 2200°C and a minimum of 2053°C for the composition (Sc0.45Y0.55)2O3 are presented. These reduced temperatures enable for the first time the growth of high optical quality mixed sesquioxide crystals with disordered structure by the conventional Czochralski method from iridium crucibles. An (Er0.07Sc0.50Y0.43)2O3 crystal is successfully grown and characterized with respect to its crystallographic properties as well as its composition, thermal conductivity and optical absorption in the 1 µm range.
    Beschreibung: The phase diagram of the ternary system Lu2O3–Sc2O3–Y2O3 is investigated and compositions with melting points below 2200°C are found. This allows for the first successful growth of the mixed cubic sesquioxide crystal (Er0.07Sc0.50Y0.43)2O3 by the Czochralski method from an iridium crucible. image
    Schlagwort(e): 548 ; crystal growth ; optical materials ; phase diagrams ; melting points ; rare earth sesquioxides
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  • 59
    Publikationsdatum: 2021-08-20
    Beschreibung: Amino acid ̶ (acyl carrier protein) ligases (AALs) are a relatively new family of bacterial amino acid adenylating enzymes with unknown function(s). Here, genomic enzymology tools that employ sequence similarity networks and genome context analyses were used to hypothesize the metabolic function(s) of AALs. In over 50% of species, aal and its cognate acyl carrier protein (acp) genes, along with three more genes, formed a highly conserved AAL cassette. AAL cassettes were strongly associated with surface polysaccharide gene clusters in Proteobacteria and Actinobacteria, yet were prevalent among soil and rhizosphere-associated α- and β-Proteobacteria, including symbiotic α- and β-rhizobia and some Mycolata. Based on these associations, AAL cassettes were proposed to encode a noncanonical Acp-dependent polysaccharide modification route. Genomic-inferred predictions were substantiated by published experimental evidence, revealing a role for AAL cassettes in biosynthesis of biofilm-forming exopolysaccharide in pathogenic Burkholderia and expression of aal and acp genes in nitrogen-fixing Rhizobium bacteroids. Aal and acp genes were associated with dltBD-like homologs that modify cell wall teichoic acids with D-alanine, including in Paenibacillus and certain other bacteria. Characterization of pathways that involve AAL and Acp may lead to developing new plant and human disease-controlling agents as well as strains with improved nitrogen fixation capacity.
    Print ISSN: 0168-6496
    Digitale ISSN: 1574-6941
    Thema: Biologie
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  • 60
    Publikationsdatum: 2021-08-20
    Beschreibung: Aims Unmanned aerial vehicles (UAVs), i.e., drones, have recently emerged as cost-effective and flexible tools for acquiring remote sensing data with fine spatial and temporal resolution. It provides a new method and opportunity for plant ecologists to study issues from individual to regional scales. However, as a new method, UAVs remote sensing applications in plant ecology are still challenged. The needs of plant ecology research and the application development of UAVs remote sensing should be better integrated. This report provides a comprehensive review of UAV-based remote sensing applications in plant ecology to synthesize prospects of applying drones to advance plant ecology research. Important Findings Of the 400 references, 59% were published in remote sensing journals rather than in plant ecology journals, reflecting a substantial gap between the interests of remote sensing experts and plant ecologists. Most of the studies focused on UAV remote sensing's technical aspects, such as data processing and remote sensing inversion, with little attention on answering ecological questions. There were 61% of studies involved community-scale research. RGB and multispectral cameras were the most used sensors (75%). More ecologically meaningful parameters can be extracted from UAV data to better understand the canopy surface irregularity and community heterogeneity, identify geometrical characteristics of canopy gaps, and construct canopy chemical assemblies from living vegetation volumes. More cooperation between plant ecologists and remote sensing experts is needed to promote UAV remote sensing in advancing plant ecology research.
    Print ISSN: 1752-993X
    Digitale ISSN: 1752-9921
    Thema: Biologie
    Publiziert von Oxford University Press
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    Publikationsdatum: 2021-08-20
    Beschreibung: Pre-main sequence (PMS) stars evolve into main sequence (MS) phase over a period of time. Interestingly, we found a scarcity of studies in existing literature that examines and attempts to better understand the stars in PMS to MS transition phase. The purpose of the present study is to detect such rare stars, which we named as ‘Transition Phase’ (TP) candidates – stars evolving from the PMS to the MS phase. We identified 98 TP candidates using photometric analysis of a sample of 2167 classical Be (CBe) and 225 Herbig Ae/Be (HAeBe) stars. This identification is done by analyzing the near- and mid-infrared excess and their location in the optical colour-magnitude diagram. The age and mass of 58 of these TP candidates are determined to be between 0.1–5 Myr and 2–10.5 M⊙, respectively. The TP candidates are found to possess rotational velocity and colour excess values in between CBe and HAeBe stars, which is reconfirmed by generating a set of synthetic samples using the machine learning approach.
    Print ISSN: 0035-8711
    Digitale ISSN: 1365-2966
    Thema: Physik
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  • 63
    Publikationsdatum: 2021-08-20
    Beschreibung: Seismic facies analysis can generate a map to describe the spatial distribution characteristics of reservoirs, and therefore plays a critical role in seismic interpretation. To analyse the characteristics of the horizon of interest, it is usually necessary to extract seismic waveforms along the target horizon using a selected time window. The inaccuracy of horizon interpretation often produces some inconsistent phases and leads to inaccurate classification. Therefore, the developed adaptive phase K-means algorithm proposed a sliding time window to extract seismic waveforms. However, setting the maximum offset of the sliding window is difficult in a real data application. A value that is too large may cause the cross-layer problem, whereas a value that is too small reduces the flexibility of the algorithm. To address this disadvantage, this paper proposes a robust K-means (R-K-means) algorithm with a Gaussian-weighted sliding window for seismic waveform classification. The used weights punish those windows distant from the interpretation horizon in the objective function, consequently producing a smaller range of horizon adjustments even when using relatively large maximum offsets and benefitting the generation of stable and reliable seismic facies maps. The application of real seismic data from the F3 block proves the effectiveness of the proposed algorithm.
    Print ISSN: 1742-2132
    Digitale ISSN: 1742-2140
    Thema: Geologie und Paläontologie
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  • 64
    Publikationsdatum: 2021-08-19
    Print ISSN: 0002-9092
    Digitale ISSN: 1467-8276
    Thema: Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft , Wirtschaftswissenschaften
    Publiziert von Oxford University Press
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  • 65
    Publikationsdatum: 2021-08-20
    Beschreibung: Recent searches for the hosts of z ∼ 4 damped Lyα absorbers (DLAs) have detected bright galaxies at distances of tens of kpc from the DLA. Using the FIRE-2 cosmological zoom simulations, we argue that these relatively large distances are due to a predominantly cool and neutral inner circumgalactic medium (CGM) surrounding high-redshift galaxies. The inner CGM is cool because of the short cooling time of hot gas in ≲ 1012 M⊙ haloes, which implies that accretion and feedback energy are radiated quickly, while it is neutral due to high volume densities and column densities at high redshift which shield cool gas from photoionization. Our analysis predicts large DLA covering factors ($gtrsim 50{{ m per cent}}$) out to impact parameters ∼0.3((1 + z)/5)3/2Rvir from the central galaxies at z ≳ 1, equivalent to a proper distance of $sim 21, M_{12}^{1/3} left(left(1+z ight)/5 ight)^{1/2}, { m kpc}$ (Rvir and M12 are the halo virial radius and mass in units of 1012 M⊙, respectively). This implies that DLA covering factors at z ∼ 4 may be comparable to unity out to a distance ∼10 times larger than stellar half-mass radii. A predominantly neutral inner CGM in the early universe suggests that its mass and metallicity can be directly constrained by absorption surveys, without resorting to the large ionization corrections as required for ionized CGM.
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    Thema: Physik
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  • 66
    Publikationsdatum: 2021-08-20
    Beschreibung: Motivation Accurate automatic annotation of protein function relies on both innovative models and robust data sets. Due to their importance in biological processes, the identification of DNA-binding proteins directly from protein sequence has been the focus of many studies. However, the data sets used to train and evaluate these methods have suffered from substantial flaws. We describe some of the weaknesses of the data sets used in previous DNA-binding protein literature and provide several new data sets addressing these problems. We suggest new evaluative benchmark tasks that more realistically assess real-world performance for protein annotation models. We propose a simple new model for the prediction of DNA-binding proteins and compare its performance on the improved data sets to two previously published models. Additionally, we provide extensive tests showing how the best models predict across taxonomies. Results Our new gradient boosting model, which uses features derived from a published protein language model, outperforms the earlier models. Perhaps surprisingly, so does a baseline nearest neighbor model using BLAST percent identity. We evaluate the sensitivity of these models to perturbations of DNA-binding regions and control regions of protein sequences. The successful data-driven models learn to focus on DNA-binding regions. When predicting across taxonomies, the best models are highly accurate across species in the same kingdom and can provide some information when predicting across kingdoms. Code and Data Availability The data and results for this paper can be found at https://doi.org/10.5281/zenodo.5153906. The code for this paper can be found at https://doi.org/10.5281/zenodo.5153683. The code, data and results can also be found at https://github.com/AZaitzeff/tools_for_dna_binding_proteins.
    Print ISSN: 1367-4803
    Digitale ISSN: 1460-2059
    Thema: Biologie , Informatik , Medizin
    Publiziert von Oxford University Press
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  • 67
    Publikationsdatum: 2021-08-21
    Print ISSN: 0737-4038
    Digitale ISSN: 1537-1719
    Thema: Biologie
    Publiziert von Oxford University Press
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  • 68
    Publikationsdatum: 2021-08-21
    Beschreibung: Deciduous seasonal forests (DSFs) have a peculiar floristic composition, with species capable of surviving periods of high water deficit in a year. Our goal was to demonstrate that abiotic filters lead to the assembly of two DSF communities that have high floristic dissimilarity. For this, we characterized the environment of the areas and used the community-weighted mean (CWM), functional richness (FRic) and functional dispersion (FDis) indices for regional recognition of functional patterns. The local assessment of assembly rules was carried out using null models. We found differences in the FRic and FDis between the areas, which was attributed to the different floristic influences exercised on the communities. However, in both, the typical attributes of dry formations were dominant (CWM), indicating that, on the regional scale of study, the dry season acts as a filter in the composition of species in the communities. On a local scale, stochastic dispersion was identified as the most influential mechanism in the assembly of communities. We conclude that deterministic and stochastic processes act in the assembly of the studied communities, and the proportion of each of these depends on the scale, with abiotic filtration predominating on a regional scale and stochastic dispersion events on a local scale. Study Implications With the expansion of agriculture and climate change, tropical dry biomes, such as deciduous seasonal forests, are rapidly changing. In this study, we contribute to the recognition of functional standards and community assembly of this vegetation type to assist in management planning, restoration, and conservation. Understanding the different processes involved in building a community is crucial for anticipating how communities will behave under future environmental scenarios.
    Print ISSN: 0015-749X
    Digitale ISSN: 1938-3738
    Thema: Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft
    Publiziert von Oxford University Press
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  • 69
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  • 71
    Publikationsdatum: 2021-08-21
    Beschreibung: Quantification of soil organic carbon (SOC) stocks in different land uses holds vital significance because of its implications regarding carbon sequestration as the largest terrestrial carbon pool. The current study was conducted to quantify and compare SOC stocks in forest land, agricultural land, and barren land-use categories in the subtropical ecosystems of the Himalayan foothills in Kashmir. Results showed the highest SOC value in the forest soil (75 ± 11.1 Mg C ha−1) followed by agricultural soil (58 ± 7.0 Mg C ha−1) and barren land (44 ± 6.5 Mg C ha−1). SOC stocks in different land uses showed broad variations with values as high as 106 ± 11.3 Mg C ha−1 (forest soils) and as low as 14.1 ± 7.1 Mg C ha−1 (barren land). The forest SOC values responded significantly to species composition with the highest values in Pinus roxburghii Sarg. pure stands as compared with broad leaved forests. Multivariate ordination analyses revealed that the variations in SOC stocks were significantly correlated with vegetation type, altitude, and soil bulk density. The study has identified anthropogenic disturbances as a major factor deteriorating local SOC stocks and recommends immediate soil restoration efforts to enhance the ecological significance of soils as vital regional carbon sinks. Study Implications The current study was designed to investigate the soil organic carbon (SOC) levels in different land uses of the Kashmir Himalayas, Pakistan. Results revealed forest soils as the major carbon sinks of the region, attributed to diverse species composition having a significant quantity of organic residues, followed by agricultural soils. Barren land-use class exhibited the lowest SOC values due to minimum vegetation cover, erosion, and degradation. Significant correlations of SOC stocks with geographical and edaphic variables were identified by multivariate ordination analysis in the investigated land-use classes. Results validate the significance of forests in enhancing SOC stocks, demanding forest restoration in the area by controlling the forest losses as well as afforestation. This article provides vital information required for better understanding of SOC stocks in different land-use classes in the subtropical ecosystems of the Kashmir region.
    Print ISSN: 0015-749X
    Digitale ISSN: 1938-3738
    Thema: Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft
    Publiziert von Oxford University Press
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  • 72
    Publikationsdatum: 2021-08-22
    Beschreibung: Aims Acid grasslands are threatened both by agricultural intensification with nutrient addition and increased livestock densities as well as by land abandonment. In order to understand and quantify the effect of selected environmental and land-use factors on the observed variation and changes in the vegetation of acid grasslands, large-scale spatial and temporal pin-point plant cover monitoring data are fitted in a structural equation model. Methods The important sources of measurement and sampling uncertainties have been included using a hierarchical model structure. Furthermore, uncertainties associated with the measurement and sampling are separated from the process uncertainty, which is important when generating ecological predictions that may feed into local conservation management decisions. Important Findings Generally, increasing atmospheric nitrogen deposition led to more grass-dominated acid grassland habitats at the expense of the cover of forbs. Sandy soils were relatively more acidic, and the effects of soil type on the vegetation include both direct effects of soil type and indirect effects mediated by the effect of soil type on soil pH. Both soil type and soil pH affected the vegetation of acid grasslands. Even though only a relatively small proportion of the temporal variation in cover was explained by the model, it would still be useful to quantify the uncertainties when using the model for generating local ecological predictions and adaptive management plans.
    Print ISSN: 1752-993X
    Digitale ISSN: 1752-9921
    Thema: Biologie
    Publiziert von Oxford University Press
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  • 73
    Publikationsdatum: 2021-08-20
    Beschreibung: SAR92 is one of the few examples of a widely distributed, abundant oligotroph that can be cultivated to study pathways of carbon oxidation in ocean systems. Genomic evidence for SAR92 suggests that this gammaproteobacterium might be a primary consumer of polysaccharides in the epipelagic zone, its main habitat. Here, we investigated cell growth, polysaccharide utilization gene expression, and carbohydrate-active enzyme abundance of a culturable SAR92 strain, HTCC2207, grown with different polysaccharides. Xylan and laminarin, two polysaccharides mainly produced by phytoplankton, supported the growth of HTCC2207 better than other polysaccharides. HTCC2207 possessed polysaccharide utilization loci (PULs) consisting of TonB-dependent receptor (TBDR) and glycoside hydrolase (GH) family genes. GH genes such as GH17 and GH3 presented no substrate-specificity and were induced by different sugar substrates, while expressions of GH16, GH10 and GH30 were enhanced in the glucose-treatment but suppressed in the polysaccharide-treatment, indicating complex polysaccharide utilization by HTCC2207. Metabolic pathways for laminarin and xylan were re-constructed in HTCC2207 based on the PULs genes and other predicted carbohydrate-active enzymes. This study reveals features of the epipelagic niche of SAR92 and provide insight into the biogeochemical cycling of labile, high-molecular carbohydrate compounds in the surface ocean.
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    Digitale ISSN: 1574-6941
    Thema: Biologie
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  • 74
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    Publikationsdatum: 2021-08-22
    Beschreibung: Aims Moso bamboo expansions into Japanese cedar forests are common. The expansion effects on soil nitrous oxide (N2O) emissions have not been thoroughly understood, and the underlying microbial mechanisms remain unclear. Methods We studied bacterial and fungal contribution to soil N2O emissions under moso bamboo or Japanese cedar by applying bacterial or fungal inhibitors using streptomycin and iprodione, respectively. Soil N2O emissions were measured and the relative contribution of bacteria and fungi to soil N2O emissions was calculated. Important Findings N2O emission from soil with moso bamboo was significantly higher than under Japanese cedar. Compared with control, bacterial or fungal inhibitor or their combination decreased N2O emissions, indicating substantial contribution of microbial activities to N2O emissions. However, the relative contribution of bacteria and fungi to N2O emissions was not affected by plants. Soil organic carbon, total and ammonium nitrogen were lower in soil under moso bamboo than Japanese cedar, suggesting faster microbial decomposition under moso bamboo. Fungal inhibitor and plants interactively affected soil pH, total phosphorus, and ammonium nitrogen, while bacterial inhibitor and plants interactively affected total nitrogen, indicating substantial dependence of effects by microbial communities on plant species. Moso bamboo and Japanese cedar differed in their effects on soil N2O emissions with higher emissions under moso bamboo. Stimulation of N2O emission under moso bamboo might occur due to higher nitrogen mineralization and subsequent denitrification induced by high root exudation. These results highlight the need to consider the effect of species shifts on N2O emissions in forests.
    Print ISSN: 1752-993X
    Digitale ISSN: 1752-9921
    Thema: Biologie
    Publiziert von Oxford University Press
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  • 76
    Publikationsdatum: 2021-08-20
    Beschreibung: N6-methyladenosine (m6A) is the most abundant form of mRNA modification and controls many aspects of RNA metabolism including gene expression. However, the mechanisms by which m6A regulates cell- and condition-specific gene expression are still poorly understood, partly due to a lack of tools capable of identifying m6A sites that regulate gene expression under different conditions. Here we develop m6A-express, the first algorithm for predicting condition-specific m6A regulation of gene expression (m6A-reg-exp) from limited methylated RNA immunoprecipitation sequencing (MeRIP-seq) data. Comprehensive evaluations of m6A-express using simulated and real data demonstrated its high prediction specificity and sensitivity. When only a few MeRIP-seq samples may be available for the cellular or treatment conditions, m6A-express is particularly more robust than the log-linear model. Using m6A-express, we reported that m6A writers, METTL3 and METTL14, competitively regulate the transcriptional processes by mediating m6A-reg-exp of different genes in Hela cells. In contrast, METTL3 induces different m6A-reg-exp of a distinct group of genes in HepG2 cells to regulate protein functions and stress-related processes. We further uncovered unique m6A-reg-exp patterns in human brain and intestine tissues, which are enriched in organ-specific processes. This study demonstrates the effectiveness of m6A-express in predicting condition-specific m6A-reg-exp and highlights the complex, condition-specific nature of m6A-regulation of gene expression.
    Print ISSN: 0305-1048
    Digitale ISSN: 1362-4962
    Thema: Biologie
    Publiziert von Oxford University Press
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  • 77
    Publikationsdatum: 2021-08-20
    Beschreibung: The Internal Linear Combination (ILC) method has been extensively used to extract the cosmic microwave background (CMB) anisotropy map from foreground contaminated multi-frequency maps. However, the performance of simple ILC is limited and can be significantly improved by heavily constraint equations, dubbed constrained ILC (cILC). The standard ILC and cILC works on spin-0 fields. Recently, a generalised version of ILC has been developed, named Polarization ILC (PILC), in which Q ± iU at multiple frequencies are combined using complex coefficients to estimate Stokes Q and U maps. A statistical moment expansion method has recently been developed for high precision modelling of the Galactic foregrounds. This paper develops a semi-blind component separation method combining the moment approach of foreground modelling with a generalised version of the PILC method for heavily constraint equations. The algorithm is developed in pixel space over a spin-2 field. We demonstrate the performance of the method on three sets of absolutely calibrated simulated maps at WMAP and Planck frequencies with varying foreground models. We apply this component separation technique in simultaneous estimation of Stokes Q and U maps of the thermal dust at 353 GHz and synchrotron at 30 GHz. We also recover both dust and synchrotron maps at 100 and 143 GHz, where separating two components is challenging.
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  • 78
    Publikationsdatum: 2021-08-20
    Beschreibung: As the robustness for the wave equation-based inversion methods, wave equation migration velocity analysis (WEMVA) is stable for overcoming the multipathing problem and has become popular in recent years. As a rapidly developed method, differential semblance optimisation (DSO) is convenient to implement and can automatically detect the moveout existing in common image gathers (CIGs). However, by implementing in the image domain with the target of minimising moveouts and improving coherence of the CIGs, the DSO method often suffers from imaging artefacts caused by uneven illumination and irregular observation geometry, which may produce poor velocity updates with artefact contamination. To deal with this issue, in this paper, by introducing Wiener-like filters, we modify the conventional image matching-based objective function to a new one by introducing the quadratic Wasserstein metric technique. The new misfit function measures the distance of two distributions obtained by the convolutional filters and target functions. With the new misfit function, the adjoint sources and the corresponding gradients are improved. We apply the new method to two numerical examples and one field dataset. The corresponding results indicate that the new method is robust to compensate low frequency components of velocity models.
    Print ISSN: 1742-2132
    Digitale ISSN: 1742-2140
    Thema: Geologie und Paläontologie
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  • 79
    Publikationsdatum: 2021-08-20
    Beschreibung: Luminous active galactic nuclei and X-ray binaries often contain geometrically thin, radiatively cooled accretion discs. According to theory, these are – in many cases – initially highly misaligned with the black hole equator. In this work, we present the first general relativistic magnetohydrodynamic simulations of very thin (h/r ∼ 0.015–0.05) accretion discs around rapidly spinning (a ∼ 0.9) black holes and tilted by 45°–65°. We show that the inner regions of the discs with h/r ≲ 0.03 align with the black hole equator, though out to smaller radii than predicted by analytic work. The inner aligned and outer misaligned disc regions are separated by a sharp break in tilt angle accompanied by a sharp drop in density. We find that frame dragging by the spinning black hole overpowers the disc viscosity, which is self-consistently produced by magnetized turbulence, tearing the disc apart and forming a rapidly precessing inner sub-disc surrounded by a slowly precessing outer sub-disc. We find that the system produces a pair of relativistic jets for all initial tilt values. At small distances, the black hole launched jets precess rapidly together with the inner sub-disc, whereas at large distances they partially align with the outer sub-disc and precess more slowly. If the tearing radius can be modeled accurately in future work, emission model independent measurements of black hole spin based on precession-driven quasi-periodic oscillations may become possible.
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  • 80
    Publikationsdatum: 2021-03-13
    Beschreibung: Atlantic salmon (Salmo salar) populations throughout the North Atlantic have declined in recent decades largely due to reduced marine survival, yet our understanding of marine distribution patterns and migratory routes remains limited. Here, we assigned archived individual samples (n = 3891) collected over a half century (1968–2018) throughout the North Atlantic to region of origin using range-wide genetic assignment. In the Northwest Atlantic, the distribution of assignments reinforced the importance of the Labrador Sea as an aggregation area, with 73% of all reporting groups detected. Moreover, individuals from six European reporting groups were identified in the Northwest Atlantic, and detections decreased with decreasing latitude spanning an area from Greenland to southern Newfoundland. In the Northeast Atlantic, six North American reporting groups were detected in samples from around the Faroe Islands. Based on the distribution of samples, estimates of trans-Atlantic migration distance averaged 3861 and 2889 km for North American and European salmon respectively. Our analysis highlights the widespread importance of the Labrador Sea and Faroe Islands to the species marine distribution patterns, and the prevalence of long-distance trans-Atlantic migration. Ultimately, the results suggest that environmental conditions experienced by many Atlantic salmon populations span much of the North Atlantic Ocean.
    Print ISSN: 1054-3139
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    Thema: Biologie , Geologie und Paläontologie , Physik
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  • 81
    Publikationsdatum: 2021-08-17
    Beschreibung: Application of machine and deep learning methods in drug discovery and cancer research has gained a considerable amount of attention in the past years. As the field grows, it becomes crucial to systematically evaluate the performance of novel computational solutions in relation to established techniques. To this end, we compare rule-based and data-driven molecular representations in prediction of drug combination sensitivity and drug synergy scores using standardized results of 14 high-throughput screening studies, comprising 64 200 unique combinations of 4153 molecules tested in 112 cancer cell lines. We evaluate the clustering performance of molecular representations and quantify their similarity by adapting the Centered Kernel Alignment metric. Our work demonstrates that to identify an optimal molecular representation type, it is necessary to supplement quantitative benchmark results with qualitative considerations, such as model interpretability and robustness, which may vary between and throughout preclinical drug development projects.
    Print ISSN: 1467-5463
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    Thema: Biologie , Informatik
    Publiziert von Oxford University Press
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  • 82
    Publikationsdatum: 2021-08-06
    Beschreibung: Motivation The investigation of quantitative trait loci (QTL) is an essential component in our understanding of how organisms vary phenotypically. However, many important crop species are polyploid (carrying more than two copies of each chromosome), requiring specialized tools for such analyses. Moreover, deciphering meiotic processes at higher ploidy levels is not straightforward, but is necessary to understand the reproductive dynamics of these species, or uncover potential barriers to their genetic improvement. Results Here, we present polyqtlR, a novel software tool to facilitate such analyses in (auto)polyploid crops. It performs QTL interval mapping in F1 populations of outcrossing polyploids of any ploidy level using identity-by-descent probabilities. The allelic composition of discovered QTL can be explored, enabling favourable alleles to be identified and tracked in the population. Visualization tools within the package facilitate this process, and options to include genetic co-factors and experimental factors are included. Detailed information on polyploid meiosis including prediction of multivalent pairing structures, detection of preferential chromosomal pairing and location of double reduction events can be performed. Availabilityand implementation polyqtlR is freely available from the Comprehensive R Archive Network (CRAN) at http://cran.r-project.org/package=polyqtlR. Supplementary information Supplementary data are available at Bioinformatics online.
    Print ISSN: 1367-4803
    Digitale ISSN: 1460-2059
    Thema: Biologie , Informatik , Medizin
    Publiziert von Oxford University Press
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  • 83
    Publikationsdatum: 2021-08-20
    Beschreibung: Circular RNAs (circRNAs) are widely expressed in highly diverged eukaryotes. Although circRNAs have been known for many years, their function remains unclear. Interaction with RNA-binding protein (RBP) to influence post-transcriptional regulation is considered to be an important pathway for circRNA function, such as acting as an oncogenic RBP sponge to inhibit cancer. In this study, we design a deep learning framework, CRPBsites, to predict the binding sites of RBPs on circRNAs. In this model, the sequences of variable-length binding sites are transformed into embedding vectors by word2vec model. Bidirectional LSTM is used to encode the embedding vectors of binding sites, and then they are fed into another LSTM decoder for decoding and classification tasks. To train and test the model, we construct four datasets that contain sequences of variable-length binding sites on circRNAs, and each set corresponds to an RBP, which is overexpressed in bladder cancer tissues. Experimental results on four datasets and comparison with other existing models show that CRPBsites has superior performance. Afterwards, we found that there were highly similar binding motifs in the four binding site datasets. Finally, we applied well-trained CRPBsites to identify the binding sites of IGF2BP1 on circCDYL, and the results proved the effectiveness of this method. In conclusion, CRPBsites is an effective prediction model for circRNA-RBP interaction site identification. We hope that CRPBsites can provide valuable guidance for experimental studies on the influence of circRNA on post-transcriptional regulation.
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    Thema: Biologie , Informatik
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  • 84
    Publikationsdatum: 2021-08-20
    Beschreibung: Intratumoral heterogeneity is a well-documented feature of human cancers and is associated with outcome and treatment resistance. However, a heterogeneous tumor transcriptome contributes an unknown level of variability to analyses of differentially expressed genes (DEGs) that may contribute to phenotypes of interest, including treatment response. Although current clinical practice and the vast majority of research studies use a single sample from each patient, decreasing costs of sequencing technologies and computing power have made repeated-measures analyses increasingly economical. Repeatedly sampling the same tumor increases the statistical power of DEG analysis, which is indispensable toward downstream analysis and also increases one’s understanding of within-tumor variance, which may affect conclusions. Here, we compared five different methods for analyzing gene expression profiles derived from repeated sampling of human prostate tumors in two separate cohorts of patients. We also benchmarked the sensitivity of generalized linear models to linear mixed models for identifying DEGs contributing to relevant prostate cancer pathways based on a ground-truth model.
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    Thema: Biologie , Informatik
    Publiziert von Oxford University Press
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  • 85
    Publikationsdatum: 2021-08-20
    Beschreibung: Single-molecule (particle) tracking is a powerful method to study dynamic processes in cells at highest possible spatial and temporal resolution. We have developed SMTracker, a graphical user interface for automatic quantifying, visualizing and managing of data. Version 2.0 determines distributions of positional displacements in x- and y-direction using multi-state diffusion models, discriminates between Brownian, sub- or superdiffusive behaviour, and locates slow or fast diffusing populations in a standardized cell. Using SMTracker, we show that the Bacillus subtilis RNA degradosome consists of a highly dynamic complex of RNase Y and binding partners. We found similar changes in molecule dynamics for RNase Y, CshA, PNPase and enolase, but not for phosphofructokinase, RNase J1 and J2, to inhibition of transcription. However, the absence of PfkA or of RNase J2 affected molecule dynamics of RNase Y-mVenus, indicating that these two proteins are indeed part of the degradosome. Molecule counting suggests that RNase Y is present as a dimer in cells, at an average copy number of about 500, of which 46% are present in a slow-diffusive state and thus likely engaged within degradosomes. Thus, RNase Y, CshA, PNPase and enolase likely play central roles, and RNase J1, J2 and PfkA more peripheral roles, in degradosome architecture.
    Print ISSN: 0305-1048
    Digitale ISSN: 1362-4962
    Thema: Biologie
    Publiziert von Oxford University Press
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  • 86
    Publikationsdatum: 2021-08-20
    Beschreibung: Academic human capital (AHC) is a key element in the explanation of scientific productivity. However, few studies have analysed this topic in the academic context, and their conclusions about composition and measurement remain ambiguous. This study proposes a measurement scale to assess AHC, following a systemic procedure composed of two steps: qualitative and quantitative phases. First, the Delphi technique was applied to reach a consensus on the AHC factors, resulting in a scale of 22 items. Second, exploratory and confirmatory factor analyses were conducted to determine the underlying factorial structure of the scale, using a sample of 2,223 researchers in Spanish universities. The results provided a five-dimensional structure of AHC, measuring the knowledge and abilities required to perform research activities, as well as skills related to the organisation of scientific processes, alertness to research opportunities, and the openness to provide and receive criticism. This study poses interesting challenges for knowledge management in universities.
    Print ISSN: 0302-3427
    Digitale ISSN: 1471-5430
    Thema: Wissenschaftskunde und Wissenschaftsorganisation, Hochschul- und Universitätswesen, Museumswissenschaft
    Publiziert von Oxford University Press
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  • 87
    Publikationsdatum: 2021-08-20
    Beschreibung: Efforts to elucidate protein–DNA interactions at the molecular level rely in part on accurate predictions of DNA-binding residues in protein sequences. While there are over a dozen computational predictors of the DNA-binding residues, they are DNA-type agnostic and significantly cross-predict residues that interact with other ligands as DNA binding. We leverage a custom-designed machine learning architecture to introduce DNAgenie, first-of-its-kind predictor of residues that interact with A-DNA, B-DNA and single-stranded DNA. DNAgenie uses a comprehensive physiochemical profile extracted from an input protein sequence and implements a two-step refinement process to provide accurate predictions and to minimize the cross-predictions. Comparative tests on an independent test dataset demonstrate that DNAgenie outperforms the current methods that we adapt to predict residue-level interactions with the three DNA types. Further analysis finds that the use of the second (refinement) step leads to a substantial reduction in the cross predictions. Empirical tests show that DNAgenie’s outputs that are converted to coarse-grained protein-level predictions compare favorably against recent tools that predict which DNA-binding proteins interact with double-stranded versus single-stranded DNAs. Moreover, predictions from the sequences of the whole human proteome reveal that the results produced by DNAgenie substantially overlap with the known DNA-binding proteins while also including promising leads for several hundred previously unknown putative DNA binders. These results suggest that DNAgenie is a valuable tool for the sequence-based characterization of protein functions. The DNAgenie’s webserver is available at http://biomine.cs.vcu.edu/servers/DNAgenie/.
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    Thema: Biologie , Informatik
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  • 88
    Publikationsdatum: 2021-08-20
    Beschreibung: Accurate prediction of immunogenic peptide recognized by T cell receptor (TCR) can greatly benefit vaccine development and cancer immunotherapy. However, identifying immunogenic peptides accurately is still a huge challenge. Most of the antigen peptides predicted in silico fail to elicit immune responses in vivo without considering TCR as a key factor. This inevitably causes costly and time-consuming experimental validation test for predicted antigens. Therefore, it is necessary to develop novel computational methods for precisely and effectively predicting immunogenic peptide recognized by TCR. Here, we described DLpTCR, a multimodal ensemble deep learning framework for predicting the likelihood of interaction between single/paired chain(s) of TCR and peptide presented by major histocompatibility complex molecules. To investigate the generality and robustness of the proposed model, COVID-19 data and IEDB data were constructed for independent evaluation. The DLpTCR model exhibited high predictive power with area under the curve up to 0.91 on COVID-19 data while predicting the interaction between peptide and single TCR chain. Additionally, the DLpTCR model achieved the overall accuracy of 81.03% on IEDB data while predicting the interaction between peptide and paired TCR chains. The results demonstrate that DLpTCR has the ability to learn general interaction rules and generalize to antigen peptide recognition by TCR. A user-friendly webserver is available at http://jianglab.org.cn/DLpTCR/. Additionally, a stand-alone software package that can be downloaded from https://github.com/jiangBiolab/DLpTCR.
    Print ISSN: 1467-5463
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    Thema: Biologie , Informatik
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  • 89
    Publikationsdatum: 2021-08-21
    Beschreibung: Unlike other developed countries, the Fourth Industrial Revolution (4IR) discourse has become the central element within technology governance in Korea. This paper examines the reasons for the discourse’s success and its political and social implications. Based on the analysis of policy documents and the media coverage, I argue that political and economic elites have actively introduced the 4IR discourse to create novel momentum for promoting Information and Communications Technology (ICT) and to justify deregulatory measures while re-enacting the developmentalist imaginary. I also highlight that the 4IR discourse’s promoters have drawn upon the dialectics between the desirable future and the nation’s shared fear to urge the Korean society to accept the measures privileging the industry as the means of making the nation a developed country and avoiding being colonized again.
    Print ISSN: 0302-3427
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    Thema: Wissenschaftskunde und Wissenschaftsorganisation, Hochschul- und Universitätswesen, Museumswissenschaft
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  • 90
    Publikationsdatum: 2021-08-20
    Beschreibung: We present the second part of results of the ongoing project aimed at searching for and studying eXtremely Metal-Poor (XMP) – adopted as those with Zgas ≲ Z⊙/30, or with 12+log (O/H) ≲ 7.21 dex − very gas-rich blue dwarfs in voids. They were first identified in the course of the ‘unbiased’ study of the galaxy population in the nearby Lynx–Cancer void. These very rare and unusual galaxies seem to be the best proxies of so-called Very Young Galaxies (VYGs) defined recently in model simulations by Tweed et al. To date, for 16 pre-selected void XMP candidates, using the Big Telescope Alt-azimuth (BTA), the SAO 6-m telescope, we have obtained spectra suitable for the determination of O/H. For majority of the observed galaxies, the principal line [O iii] λ4363 , used for the direct classical Te method of O/H determination, is undetected. Therefore, to estimate O/H, we use a new ‘strong-lines’ method by Izotov et al. This appears to be the most accurate empirical O/H estimator for the range of 12+log (O/H) ≲ 7.4–7.5. For objects with higher O/H, we use the semi-empirical method by Izotov & Thuan with our modification accounting for variance of the excitation parameter O32. Six of those 16 candidates are found, with confidence, to be XMP dwarfs. In addition, eight studied galaxies are less metal-poor, with 12+log (O/H) = 7.24–7.33, and these can also fall into the category of VYG candidates. Taking into account our recently published work and the previously known (nine prototype galaxies) XMP gas-rich void objects, the new findings increase the number of this type of galaxy known to date to a total of 19.
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    Thema: Physik
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  • 91
    Publikationsdatum: 2021-07-10
    Beschreibung: Glioblastoma (GB) is the most aggressive and common form of primary brain tumor characterized by fast proliferation, high invasion and resistance to current standard treatment. The average survival rate post-diagnosis is 14.6 months, despite the aggressive standard post-surgery radiotherapy concomitant with chemotherapy with temozolomide (TMZ). Currently, efforts are being endowed to develop new and more efficient therapeutic approaches capable to overcome chemoresistance, inhibit tumor progression and improve overall patient survival rate. Abnormal microRNA (miRNA) expression has been correlated with chemoresistance, proliferation and resistance to apoptosis, which result from their master regulatory role of gene expression. Altered cell metabolism, favoring glycolysis, was identified as an emerging cancer hallmark and has been described in GB, thus offering a new target for innovative GB therapies. In this work, we hypothesized that a gene therapy-based strategy consisting of the overexpression of a miRNA downregulated in GB and predicted to target crucial metabolic enzymes might promote a shift of GB cell metabolism, decreasing the glycolytic dependence of tumor cells and contributing to their sensitization to chemotherapy with TMZ. The increase of miR-200c levels in DBTRG cells resulted in downregulation of messenger RNA of enzymes involved in bioenergetics pathways and impaired cell metabolism and mobility. In addition, miR-200c overexpression prior to DBTRG cell exposure to TMZ resulted in cell cycle arrest. Overall, our results show that miR-200c overexpression could offer a way to overcome chemoresistance developed by GB cells in response to current standard chemotherapy, providing an improvement to current GB standard treatment, with benefit for patient outcome.
    Print ISSN: 0964-6906
    Digitale ISSN: 1460-2083
    Thema: Biologie , Medizin
    Publiziert von Oxford University Press
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  • 92
    Publikationsdatum: 2021-08-19
    Beschreibung: The availability of nitrogen (N) in ocean surface waters affects rates of photosynthesis and marine ecosystem structure. In spite of low dissolved inorganic N concentrations, export production in oligotrophic waters is comparable to more nutrient replete regions. Prior observations raise the possibility that di-nitrogen (N2) fixation supplies a significant fraction of N supporting export production in the Gulf of Mexico. In this study, geochemical tools were used to quantify the relative and absolute importance of both subsurface nitrate and N2 fixation as sources of new N fueling export production in the oligotrophic Gulf of Mexico in May 2017 and May 2018. Comparing the isotopic composition (“δ15N”) of nitrate with the δ15N of sinking particulate N collected during five sediment trap deployments each lasting two to four days indicates that N2 fixation is typically not detected and that the majority (≥80%) of export production is supported by subsurface nitrate. Moreover, no gradients in upper ocean dissolved organic N and suspended particulate N concentration and/or δ15N were found that would indicate significant N2 fixation fluxes accumulated in these pools, consistent with low Trichodesmium spp. abundance. Finally, comparing the δ15N of sinking particulate N captured within vs. below the euphotic zone indicates that during late spring regenerated N is low in δ15N compared to sinking N.
    Print ISSN: 0142-7873
    Digitale ISSN: 1464-3774
    Thema: Biologie
    Publiziert von Oxford University Press
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  • 93
    Publikationsdatum: 2021-07-20
    Beschreibung: Heterotrophic protists are essential components of the marine ecosystem, yet they are often excluded from monitoring programmes. With limited resources, monitoring strategies need to be optimised considering both scientific knowledge and available resources. In doing so, it is crucial to understand how sampling frequency affects the value of the data. We analysed 11 years of weekly heterotrophic protist time-series data from Station L4 in the Western English Channel to explore how different sampling intervals impact data quality. In the L4 dataset, comprising 55 protist taxa, the reduction of sampling frequency from weekly to four times a year at specific seasons decreased the number of taxa encountered by 38% for ciliates and 29% for heterotrophic dinoflagellates while the mean annual biomass or its mean variation were not affected. Furthermore, when samples were taken only four times a year, biomass peaks of the ten most important taxa were often missed. The primary motivator for this study was furthering the development of the heterotrophic protist monitoring in temperate and subarctic marine areas, e.g. the Baltic Sea. Based on our findings, we give recommendations on sampling frequency to optimise the value of heterotrophic protist monitoring.
    Print ISSN: 1054-3139
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    Thema: Biologie , Geologie und Paläontologie , Physik
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  • 94
    Publikationsdatum: 2021-07-01
    Beschreibung: The Lafaye orbicular body was emplaced in the Villatange tonalite-granodiorite unit of the Guéret magmatic complex (Massif Central, France). It consists of plagioclasic orbicules (4–35 cm diameter) embedded in homogeneous cordierite granodiorite. Orbicule cores consist mostly of residual metasedimentary xenoliths or autolithic plagioclasic cumulates. Rims (0.7–8 cm thickness) are single- or multi-layered; layers, mostly comb-textured, comprise alternating sheets dominated by cordierite (XFe = 0.32–0.37) or plagioclase (mostly An25–30). Additional mineral phases are minor biotite (XFe = 0.52; AlVI = 0.58–0.92 atoms per formula unit) and interstitial quartz. Plagioclase and cordierite morphologies (needle-like, skeletal, branching or fan-shaped) indicate growth under high initial supersaturation. However, the final polyhedral shapes and primary zoning of many individual plagioclase crystals, as well as evidence of partial recrystallization, imply significant textural maturation. Whole-rock major and trace element data (A/CNK = 1.12–1.46) and Sr and Nd isotopic compositions (εNd(355 Ma)  = −8.6 to −7.4; 87Sr/86Sr(355 Ma) = 0.7110–0.7147) suggest that the parental magma of the orbicules resulted from bulk assimilation of aluminous metasediments by a Villatange-type granodioritic magma. Heterogeneous nucleation and growth of plagioclase and cordierite around xenoliths/autoliths are interpreted in terms of (1) adiabatic decompression of magma pulses ascending in dykes leading to superheating and resorption of early solids, and (2) volatile exsolution, inducing undercooling, supersaturation, and rim crystallization. The variability of layers (number, thickness, mineral distribution, and texture) is considered to result from oscillatory crystallization combined with variable plagioclase growth rates linked to changes in the degree of supersaturation as a function of the extent of melt degassing, itself linked to magma transfer dynamics.
    Print ISSN: 0022-3530
    Digitale ISSN: 1460-2415
    Thema: Geologie und Paläontologie
    Publiziert von Oxford University Press
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  • 95
    Publikationsdatum: 2021-05-28
    Beschreibung: La Réunion Island includes two major volcanic systems. About 0·5 Myr ago, Piton des Neiges volcano declined, while Piton de la Fournaise volcano grew on its flank. Since then the Piton de la Fournaise shield volcano has produced homogeneous lavas with chemical compositions transitional between alkali and tholeiitic basalts. In April 2007, the volcano emitted a very small volume of trachytic pumice during its largest historical eruption. We conducted a comprehensive petrological and geochemical study of the pumice to understand the occurrence of such silicic melt in the feeding system of this highly active basaltic volcano. Isotopes of Sr, Nd, Pb and O, together with trace elements, indicate that the trachyte is genetically related to the La Réunion mantle plume and derives from crystallization of a typical basalt. The trachyte chemistry records a long and complex history of differentiation and outgassing. The extensive depletion of moderately volatile elements (F, Cl, B, Cs, Cu, Li) and less volatile uranium is consistent with exsolution of dense fluids at depths of several kilometres. Lithium isotopes point to closed-system degassing during the very late stages of crystallization. U-series isotopes and radiogenic 208Pb*/206Pb* constrain the age of U loss to between 0·4 and 2·1 Ma. This age is as old as or older than the Piton de la Fournaise shield edifice. The 2007 trachyte could thus be a liquid remnant of an extinct volcano, such as Piton des Neiges or Les Alizés (Piton de la Fournaise proto-volcano). It could also result from partial melting of an old syenite intrusion or remobilization of interstitial melts not fully solidified. Thermal modelling indicates that the sustained heat flux from hot basaltic magmas rising from the mantle can maintain temperatures above 800 °C in the central feeding system, and prevent total solidification of magmas trapped in this hot core.
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    Thema: Geologie und Paläontologie
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  • 96
    Publikationsdatum: 2021-07-11
    Beschreibung: Motivation The investigation of the structure of biological systems at the molecular level gives insights about their functions and dynamics. Shape and surface of biomolecules are fundamental to molecular recognition events. Characterizing their geometry can lead to more adequate predictions of their interactions. In the present work, we assess the performance of reference shape retrieval methods from the computer vision community on protein shapes. Results Shape retrieval methods are efficient in identifying orthologous proteins and tracking large conformational changes. This work illustrates the interest for the protein surface shape as a higher-level representation of the protein structure that (i) abstracts the underlying protein sequence, structure or fold, (ii) allows the use of shape retrieval methods to screen large databases of protein structures to identify surficial homologs and possible interacting partners and (iii) opens an extension of the protein structure–function paradigm toward a protein structure-surface(s)-function paradigm. Availabilityand implementation All data are available online at http://datasetmachat.drugdesign.fr. Supplementary information Supplementary data are available at Bioinformatics online.
    Print ISSN: 1367-4803
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    Thema: Biologie , Informatik , Medizin
    Publiziert von Oxford University Press
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  • 97
    Publikationsdatum: 2021-04-01
    Beschreibung: Fisheries management is usually supported by technical and financial measurements (i.e. logbooks and market data), which are helpful for ecological or economic assessments. Yet this information is not able to address social heterogeneity and fisher motivations, which are key to understanding fisher behaviour. This case study of the demersal segment in the Netherlands shows that combining quantitative analysis of logbooks with qualitative data collected by engaging with fishers can capture both fishing activity and its motivations, generating a more social understanding of fisher behaviour. A métier analysis of logbook data describes five dominant fishing practices among the selected segment. Twenty-five in-depth interviews with fishers along with focus groups including other experts identify three social factors that influence fisher behaviour in the Dutch demersal fleet: business structure, working rhythm, and polyvalence. The results show that motivations for fisher behaviour are more complex than complying with regulations or seeking profit: social factors also influence fishing activity. Furthermore, these social factors have real implications for the impacts of management measures on both the fishing communities and the environment, especially in times of change. These results are useful for management strategy development or evaluation because they are feasibly observable through existing data collection protocols.
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    Thema: Biologie , Geologie und Paläontologie , Physik
    Standort Signatur Erwartet Verfügbarkeit
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  • 98
    Publikationsdatum: 2021-03-25
    Beschreibung: Harbour seals are surveyed aerially when they haul-out to moult in August. The proportion of the population hauled out throughout the year is related to temporal, environmental, and meteorological variables. Thus, monitoring is conducted under predefined ranges of conditions. Effects of variation within these ranges are rarely reviewed. We used linear models to assess effects of time, date and weather on the difference between counts predicted by a population growth model and observed counts, based on a 30-year time-series. Our top-ranked model explained 34.4% of the variance. Survey date and its interaction with survey year were the most important variables, with higher counts earlier in August, particularly early in the time series, where surveys may not have been timed optimally to capture the peak in the moult. Cloud cover, wind speed, temperature, and interactions between these were of lesser importance; there were fewer seals on land during cloudy, windy days and on clear, warm days. These effects of weather are likely related to temperature regulation. Power analyses suggested that correction for survey conditions would allow detection of a one percentage point annual change in population growth rate with 80% power 4 years sooner than without taking survey conditions into account.
    Print ISSN: 1054-3139
    Digitale ISSN: 1095-9289
    Thema: Biologie , Geologie und Paläontologie , Physik
    Standort Signatur Erwartet Verfügbarkeit
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  • 99
    Publikationsdatum: 2021-03-13
    Beschreibung: Sargassum forests play an important role in coastal waters as habitats for marine organisms, including commercial species. However, human activities have negatively affected their distribution causing a worldwide decline of Sargassum forests. Mapping and monitoring the distribution and biomass of these habitats using acoustic remote sensing techniques is key for their conservation. Nonetheless, most researches based on acoustic remote sensing methods focus on estimations of macrophyte area and its canopy height, and less researches reporting 3D visualization of these habitats. This study demonstrates the use of high-resolution multibeam echosounder (MBES) bathymetric data to visualize the 3D structure of Sargassum forests. Comparing acoustic data and underwater camera photos collected in field surveys, we identified Sargassum individuals as vertical clusters of contiguous sounding points with a base close to the sea bottom in the sounding data of the MBES. Using this criterion, we could distinguish Sargassum echoes, visualize the 3D structure of Sargassum forests and estimate the number of Sargassum individuals in the survey area. Using the relation between thallus length and dry weight of sampled Sargassum plants, standing stock and biomass could be estimated assuming the thallus length was the height of Sargassum plants identified with the MBES.
    Print ISSN: 1054-3139
    Digitale ISSN: 1095-9289
    Thema: Biologie , Geologie und Paläontologie , Physik
    Standort Signatur Erwartet Verfügbarkeit
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  • 100
    Publikationsdatum: 2021-03-29
    Beschreibung: This paper reviews application of the Daily Egg Production Method (DEPM) to sardine (Sardinops sagax) off southern Australia between 1995 and 2019. Coefficients of variation (CVs) of estimates of spawning biomass (SB) were reduced from 23–59% to 8–12% by: (i) estimating mean daily egg production (P0), spawning fraction (S), and sex ratio (R) from all historical data rather than annually; and (ii) combining batch fecundity (F) and female weight (W) into a single parameter, relative fecundity (F′ = F^/W). Total daily egg production was estimated most precisely from annual estimates of spawning area (A) and estimates of P0 obtained from historical data. Both S and R were estimated most precisely from historical data. Estimating W and F from historical data did not increase precision. F′ had lower CVs than both W and F, and was stable across years and a wide range of W. Findings demonstrate that A can be converted into a precise estimates of SB using estimates of P0, S, R, and F′ obtained from historical data. However, the possibility that DEPM parameters may change in the future cannot be discounted. Future monitoring should include annual estimation of P0 and periodic (e.g. 3–5 years) re-estimation of adult parameters.
    Print ISSN: 1054-3139
    Digitale ISSN: 1095-9289
    Thema: Biologie , Geologie und Paläontologie , Physik
    Standort Signatur Erwartet Verfügbarkeit
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