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We search for homovalent alternatives for A, B, and X-ions in ABX(3) type inorganic halide perovskites suitable for tandem solar cell applications. We replace the conventional A-site organic cation CH3NH3, by 3 inorganic cations, Cs, K, and Rb, and the B site consists of metals; Cd, Hg, Ge, Pb, and Sn This work is built on our previous high throughput screening of hybrid perovskite materials (Kar et al 2018 J. Chem. Phys. 149, 214701). By performing a systematic screening study using Density Functional Theory (DFT) methods, we found 11 suitable candidates; 2 Cs-based, 3 K-based and 6 Rb-based that are suitable for tandem solar cell applications.
Comprior
(2021)
Background
Reproducible benchmarking is important for assessing the effectiveness of novel feature selection approaches applied on gene expression data, especially for prior knowledge approaches that incorporate biological information from online knowledge bases. However, no full-fledged benchmarking system exists that is extensible, provides built-in feature selection approaches, and a comprehensive result assessment encompassing classification performance, robustness, and biological relevance. Moreover, the particular needs of prior knowledge feature selection approaches, i.e. uniform access to knowledge bases, are not addressed. As a consequence, prior knowledge approaches are not evaluated amongst each other, leaving open questions regarding their effectiveness.
Results
We present the Comprior benchmark tool, which facilitates the rapid development and effortless benchmarking of feature selection approaches, with a special focus on prior knowledge approaches. Comprior is extensible by custom approaches, offers built-in standard feature selection approaches, enables uniform access to multiple knowledge bases, and provides a customizable evaluation infrastructure to compare multiple feature selection approaches regarding their classification performance, robustness, runtime, and biological relevance.
Conclusion
Comprior allows reproducible benchmarking especially of prior knowledge approaches, which facilitates their applicability and for the first time enables a comprehensive assessment of their effectiveness
The α-amylase/trypsin inhibitors (ATIs) are discussed as being responsible for non-celiac wheat sensitivity (NCWS), besides being known as allergenic components for baker’s asthma. Different approaches for characterization and quantification including proteomics-based methods for wheat ATIs have been documented. In these studies generally the major ATIs have been addressed. The challenge of current study was then to develop a more comprehensive workflow encompassing all reviewed wheat-ATI entries in UniProt database. To substantially test proof of concept, 46 German and Turkish wheat samples were used. Two extractions systems based on chloroform/methanol mixture (CM) and under buffered denaturing conditions were evaluated. Three aspects were optimized, tryptic digestion, chromatographic separation, and targeted tandem mass spectrometric analysis (HPLC-MS/MS). Preliminary characterization with sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE) documented the purity of the extracted ATIs with CM mixture and the amylase (60–80%)/trypsin (10–20%) inhibition demonstrated the bifunctional activity of ATIs. Thirteen (individual/common) biomarkers were established. Major ATIs (7–34%) were differently represented in samples. Finally, to our knowledge, the proposed HPLC-MS/MS method allowed for the first time so far the analysis of all 14 reviewed wheat ATI entries reported.
Compound inland flood events
(2022)
Several severe flood events hit Germany in recent years, with events in 2013 and 2016 being the most destructive ones, although dynamics and flood processes were very different. While the 2013 event was a slowly rising widespread fluvial flood accompanied by some severe dike breaches, the events in 2016 were fast-onset pluvial floods, which resulted in surface water flooding in some places due to limited capacities of the drainage systems and in destructive flash floods with high sediment loads and clogging in others, particularly in small steep catchments. Hence, different pathways, i.e. different routes that the water takes to reach (and potentially damage) receptors, in our case private households, can be identified in both events. They can thus be regarded as spatially compound flood events or compound inland floods. This paper analyses how differently affected residents coped with these different flood types (fluvial and pluvial) and their impacts while accounting for the different pathways (river flood, dike breach, surface water flooding and flash flood) within the compound events. The analyses are based on two data sets with 1652 (for the 2013 flood) and 601 (for the 2016 flood) affected residents who were surveyed around 9 months after each flood, revealing little socio-economic differences - except for income - between the two samples. The four pathways showed significant differences with regard to their hydraulic and financial impacts, recovery, warning processes, and coping and adaptive behaviour. There are just small differences with regard to perceived self-efficacy and responsibility, offering entry points for tailored risk communication and support to improve property-level adaptation.
Extreme habitats often harbor specific communities that differ substantially from non-extreme habitats. In many cases, these communities are characterized by archaea, bacteria and protists, whereas the number of species of metazoa and higher plants is relatively low. In extremely acidic habitats, mostly prokaryotes and protists thrive, and only very few metazoa thrive, for example, rotifers. Since many studies have investigated the physiology and ecology of individual species, there is still a gap in research on direct, trophic interactions among extremophiles. To fill this gap, we experimentally studied the trophic interactions between a predatory protist (Actinophrys sol, Heliozoa) and its prey, the rotifers Elosa woralli and Cephalodella sp., the ciliate Urosomoida sp. and the mixotrophic protist Chlamydomonas acidophila (a green phytoflagellate, Chlorophyta). We found substantial predation pressure on all animal prey. High densities of Chlamydomonas acidophila reduced the predation impact on the rotifers by interfering with the feeding behaviour of A. sol. These trophic relations represent a natural case of intraguild predation, with Chlamydomonas acidophila being the common prey and the rotifers/ciliate and A. sol being the intraguild prey and predator, respectively. We further studied this intraguild predation along a resource gradient using Cephalodella sp. as the intraguild prey. The interactions among the three species led to an increase in relative rotifer abundance with increasing resource (Chlamydomonas) densities. By applying a series of laboratory experiments, we revealed the complexity of trophic interactions within a natural extremophilic community.
'Complex systems are information processors' is a statement that is frequently made. Here we argue for the distinction between information processing-in the sense of encoding and transmitting a symbolic representation-and the formation of correlations (pattern formation/self-organisation). The study of both uses tools from information theory, but the purpose is very different in each case: explaining the mechanisms and understanding the purpose or function in the first case, versus data analysis and correlation extraction in the latter. We give examples of both and discuss some open questions. The distinction helps focus research efforts on the relevant questions in each case.
Relative pollen productivity (RPP) estimates are fractionate values, often in relation to Poaceae, that allow vegetation cover to be estimated from pollen counts with the help of models. RPP estimates are especially used in the scientific community in Europe and China, with a few studies in North America. Here we present a comprehensive compilation of available northern hemispheric RPP studies and their results arising from 51 publications with 60 sites and 131 taxa. This compilation allows scientists to identify data gaps in need of further RPP analyses but can also aid them in finding an RPP set for their study region. We also present a taxonomically harmonised, unified RPP dataset for the Northern Hemisphere and subsets for North America (including Greenland), Europe (including arctic Russia), and China, which we generated from the available studies. The unified dataset gives the mean RPP for 55 harmonised taxa as well as fall speeds, which are necessary to reconstruct vegetation cover from pollen counts and RPP values. Data are openly available at https://doi.org/10.1594/PANGAEA.922661 (Wieczorek and Herzschuh, 2020).
Balanced expression of multiple genes is central for establishing new biosynthetic pathways or multiprotein cellular complexes. Methods for efficient combinatorial assembly of regulatory sequences (promoters) and protein coding sequences are therefore highly wanted. Here, we report a high-throughput cloning method, called COMPASS for COMbinatorial Pathway ASSembly, for the balanced expression of multiple genes in Saccharomyces cerevisiae. COMPASS employs orthogonal, plant-derived artificial transcription factors (ATFs) and homologous recombination-based cloning for the generation of thousands of individual DNA constructs in parallel. The method relies on a positive selection of correctly assembled pathway variants from both, in vivo and in vitro cloning procedures. To decrease the turnaround time in genomic engineering, COMPASS is equipped with multi-locus CRISPR/Cas9-mediated modification capacity. We demonstrate the application of COMPASS by generating cell libraries producing n-carotene and co-producing p-ionone and biosensor-responsive naringenin. COMPASS will have many applications in synthetic biology projects that require gene expression balancing.
Comparisons of equality with German so ... wie, and the relationship between degrees and properties
(2021)
We present a compositionally transparent, unified semantic analysis of two kinds of so ... wie-equative constructions in German, namely degree equatives and property equatives in the domain of individuals or events. Unlike in English and many other European languages (Haspelmath & Buchholz 1998, Rett 2013), both equative types in German feature the parameter marker so, suggesting a unified analysis. We show that the parallel formal expression of German degree and property equatives is accompanied by a parallel syntactic distribution (in predicative, attributive, and adverbial position), and by identical semantic properties: Both equative types allow for scope ambiguities, show negative island effects out of context, and license the negative polarity item uberhaupt 'at all' in the complement clause. As the same properties are also shared by German comparatives, we adopt the influential quantificational analysis of comparatives in von Stechow (1984ab), Heim (1985, 2001, 2007), and Beck (2011), and treat both German equative types in a uniform manner as expressing universal quantification over sets of degrees or over sets of properties (of individuals or events). Conceptually, the uniform marking of degree-related and property-related meanings is expected given that the abstract semantic category degree (type ) can be reconstructed in terms of equivalence classes, i.e., ontologically simpler sets of individuals (type ) or events (type ). These are found in any language, showing that whether or not a language makes explicit reference to degrees (by means of gradable adjectives, degree question words, degree-only equatives) does not follow on general conceptual or semantic grounds, but is determined by the grammar of that language.
Climate change is affecting the rate of carbon cycling, particularly in the Arctic. Permafrost degradation through deeper thaw and physical disturbances results in the release of carbon dioxide and methane to the atmosphere and to an increase in lateral dissolved organic matter (DOM) fluxes. Whereas riverine DOM fluxes of the large Arctic rivers are well assessed, knowledge is limited with regard to small catchments that cover more than 40% of the Arctic drainage basin. Here, we use absorption measurements to characterize changes in DOM quantity and quality in a low Arctic (Herschel Island, Yukon, Canada) and a high Arctic (Cape Bounty, Melville Island, Nunavut, Canada) setting with regard to geographical differences, impacts of permafrost degradation, and rainfall events. We find that DOM quantity and quality is controlled by differences in vegetation cover and soil organic carbon content (SOCC). The low Arctic site has higher SOCC and greater abundance of plant material resulting in higher chromophoric dissolved organic matter (cDOM) and dissolved organic carbon (DOC) than in the high Arctic. DOC concentration and cDOM in surface waters at both sites show strong linear relationships similar to the one for the great Arctic rivers. We used the optical characteristics of DOM such as cDOM absorption, specific ultraviolet absorbance (SUVA), ultraviolet (UV) spectral slopes (S275-295), and slope ratio (SR) for assessing quality changes downstream, at base flow and storm flow conditions, and in relation to permafrost disturbance. DOM in streams at both sites demonstrated optical signatures indicative of photodegradation downstream processes, even over short distances of 2000 m. Flow pathways and the connected hydrological residence time control DOM quality. Deeper flow pathways allow the export of permafrost-derived DOM (i.e. from deeper in the active layer), whereas shallow pathways with shorter residence times lead to the export of fresh surface- and near-surface-derived DOM. Compared to the large Arctic rivers, DOM quality exported from the small catchments studied here is much fresher and therefore prone to degradation. Assessing optical properties of DOM and linking them to catchment properties will be a useful tool for understanding changing DOM fluxes and quality at a pan-Arctic scale.
Sporadic E or Es is a transient phenomenon where thin layers of enhanced electron density appear in the ionospheric E region (90-120 km altitude). The neutral wind shear caused by atmospheric tides can lead ions to converge vertically at E-region heights and form the Es layer. This research aims to determine the role of atmospheric solar and lunar tides in Es occurrence. For this purpose, radio occultation data of FORMOSAT-3/COSMIC have been used, which provide complete global coverage of Es events. Moreover, GAIA model simulations have been employed to evaluate the vertical ion convergence induced by solar tides. The results show both migrating and non-migrating solar tidal signatures and the semidiurnal migrating lunar tidal signature mainly in low and mid-latitude Es occurrence. The seasonal variation of the migrating solar tidal components of Es is in good agreement with those in the vertical ion convergence derived from GAIA at higher altitudes. Furthermore, some non-migrating components of solar tides, including semidiurnal westward wavenumbers 1 and 3 and diurnal eastward wavenumbers 2 and 3, also significantly affect the Es occurrence rate.
Lineament mapping, which is an important part of any structural geological investigation, is made more efficient and easier by the availability of optical as well as radar remote sensing data, such as Landsat and Sentinel with medium and high spatial resolutions. However, the results from these multi-resolution data vary due to their difference in spatial resolution and sensitivity to soil occupation. The accuracy and quality of extracted lineaments depend strongly on the spatial resolution of the imagery. Therefore, the aim of this study was to compare the optical Landsat-8, Sentinel-2A, and radar Sentinel-1A satellite data for automatic lineament extraction. The framework of automatic approach includes defining the optimal parameters for automatic lineament extraction with a combination of edge detection and line-linking algorithms and determining suitable bands from optical data suited for lineament mapping in the study area. For the result validation, the extracted lineaments are compared against the manually obtained lineaments through the application of directional filtering and edge enhancement as well as to the lineaments digitized from the existing geological maps of the study area. In addition, a digital elevation model (DEM) has been utilized for an accuracy assessment followed by the field verification. The obtained results show that the best correlation between automatically extracted lineaments, manual interpretation, and the preexisting lineament map is achieved from the radar Sentinel-1A images. The tests indicate that the radar data used in this study, with 5872 and 5865 lineaments extracted from VH and VV polarizations respectively, is more efficient for structural lineament mapping than the Landsat-8 and Sentinel-2A optical imagery, from which 2338 and 4745 lineaments were extracted respectively.
Fractures serve as highly conductive preferential flow paths for fluids in rocks, which are difficult to exactly reconstruct in numerical models. Especially, in low-conductive rocks, fractures are often the only pathways for advection of solutes and heat. The presented study compares the results from hydraulic and tracer tomography applied to invert a theoretical discrete fracture network (DFN) that is based on data from synthetic cross-well testing. For hydraulic tomography, pressure pulses in various injection intervals are induced and the pressure responses in the monitoring intervals of a nearby observation well are recorded. For tracer tomography, a conservative tracer is injected in different well levels and the depth-dependent breakthrough of the tracer is monitored. A recently introduced transdimensional Bayesian inversion procedure is applied for both tomographical methods, which adjusts the fracture positions, orientations, and numbers based on given geometrical fracture statistics. The used Metropolis-Hastings-Green algorithm is refined by the simultaneous estimation of the measurement error’s variance, that is, the measurement noise. Based on the presented application to invert the two-dimensional cross-section between source and the receiver well, the hydraulic tomography reveals itself to be more suitable for reconstructing the original DFN. This is based on a probabilistic representation of the inverted results by means of fracture probabilities.
Its properties make copper one of the world’s most important functional metals. Numerous megatrends are increasing the demand for copper. This requires the prospection and exploration of new deposits, as well as the monitoring of copper quality in the various production steps. A promising technique to perform these tasks is Laser Induced Breakdown Spectroscopy (LIBS). Its unique feature, among others, is the ability to measure on site without sample collection and preparation. In this work, copper-bearing minerals from two different deposits are studied. The first set of field samples come from a volcanogenic massive sulfide (VMS) deposit, the second part from a stratiform sedimentary copper (SSC) deposit. Different approaches are used to analyze the data. First, univariate regression (UVR) is used. However, due to the strong influence of matrix effects, this is not suitable for the quantitative analysis of copper grades. Second, the multivariate method of partial least squares regression (PLSR) is used, which is more suitable for quantification. In addition, the effects of the surrounding matrices on the LIBS data are characterized by principal component analysis (PCA), alternative regression methods to PLSR are tested and the PLSR calibration is validated using field samples.
Background
The aggregation of a series of N-of-1 trials presents an innovative and efficient study design, as an alternative to traditional randomized clinical trials. Challenges for the statistical analysis arise when there is carry-over or complex dependencies of the treatment effect of interest.
Methods
In this study, we evaluate and compare methods for the analysis of aggregated N-of-1 trials in different scenarios with carry-over and complex dependencies of treatment effects on covariates. For this, we simulate data of a series of N-of-1 trials for Chronic Nonspecific Low Back Pain based on assumed causal relationships parameterized by directed acyclic graphs. In addition to existing statistical methods such as regression models, Bayesian Networks, and G-estimation, we introduce a carry-over adjusted parametric model (COAPM).
Results
The results show that all evaluated existing models have a good performance when there is no carry-over and no treatment dependence. When there is carry-over, COAPM yields unbiased and more efficient estimates while all other methods show some bias in the estimation. When there is known treatment dependence, all approaches that are capable to model it yield unbiased estimates. Finally, the efficiency of all methods decreases slightly when there are missing values, and the bias in the estimates can also increase.
Conclusions
This study presents a systematic evaluation of existing and novel approaches for the statistical analysis of a series of N-of-1 trials. We derive practical recommendations which methods may be best in which scenarios.
Many technical challenges still need to be overcome to improve the quality of the green coffee beans. In this work, the wet Arabica coffee processing in batch and continuous modus were investigated. Coffee beans samples as well as by-products and wastewaters collected at different production steps were analyzed in terms of their content in total phenols, antioxidant capacity, caffeine content, organic acids, reducing sugars, free amino group and protein content. The results showed that 40% of caffeine was removed with pulp. Green coffee beans showed highest concentration of organic acids and sucrose (4.96 ± 0.25 and 5.07 ± 0.39 g/100 g DW for the batch and continuous processing). Batch green coffee beans contained higher amount of phenols. 5-caffeoylquinic Acid (5-CQA) was the main constituent (67.1 and 66.0% for the batch and continuous processing, respectively). Protein content was 15 and 13% in the green coffee bean in batch and continuous processing, respectively. A decrease of 50 to 64% for free amino groups during processing was observed resulting in final amounts of 0.8 to 1.4% in the processed beans. Finally, the batch processing still revealed by-products and wastewater with high nutrient content encouraging a better concept for valorization.
Here I present a comparison between two of the most widely used reduced-complexity models for the representation of sediment transport and deposition processes, namely the transport-limited (or TL) model and the under-capacity (or xi-q) model more recently developed by Davy and Lague (2009). Using both models, I investigate the behavior of a sedimentary continental system of length L fed by a fixed sedimentary flux from a catchment of size A(0) in a nearby active orogen through which sediments transit to a fixed base level representing a large river, a lake or an ocean. This comparison shows that the two models share the same steady-state solution, for which I derive a simple 1D analytical expression that reproduces the major features of such sedimentary systems: a steep fan that connects to a shallower alluvial plain. The resulting fan geometry obeys basic observational constraints on fan size and slope with respect to the upstream drainage area, A(0). The solution is strongly dependent on the size of the system, L, in comparison to a distance L-0, which is determined by the size of A(0), and gives rise to two fundamentally different types of sedimentary systems: a constrained system where L < L-0 and open systems where L > L-0. I derive simple expressions that show the dependence of the system response time on the system characteristics, such as its length, the size of the upstream catchment area, the amplitude of the incoming sedimentary flux and the respective rate parameters (diffusivity or erodibility) for each of the two models. I show that the xi-q model predicts longer response times. I demonstrate that although the manner in which signals propagates through the sedimentary system differs greatly between the two models, they both predict that perturbations that last longer than the response time of the system can be recorded in the stratigraphy of the sedimentary system and in particular of the fan. Interestingly, the xi-q model predicts that all perturbations in the incoming sedimentary flux will be transmitted through the system, whereas the TL model predicts that rapid perturbations cannot. I finally discuss why and under which conditions these differences are important and propose observational ways to determine which of the two models is most appropriate to represent natural systems.
Supergenes are nonrecombining genomic regions ensuring the coinheritance of multiple, coadapted genes. Despite the importance of supergenes in adaptation, little is known on how they originate. A classic example of supergene is the S locus controlling heterostyly, a floral heteromorphism occurring in 28 angiosperm families. In Primula, heterostyly is characterized by the cooccurrence of two complementary, self-incompatible floral morphs and is controlled by five genes clustered in the hemizygous, ca. 300-kb S locus. Here, we present the first chromosome-scale genome assembly of any heterostylous species, that of Primula veris (cowslip). By leveraging the high contiguity of the P. veris assembly and comparative genomic analyses, we demonstrated that the S-locus evolved via multiple, asynchronous gene duplications and independent gene translocations. Furthermore, we discovered a new whole-genome duplication in Ericales that is specific to the Primula lineage. We also propose a mechanism for the origin of S-locus hemizygosity via nonhomologous recombination involving the newly discovered two pairs of CFB genes flanking the S locus. Finally, we detected only weak signatures of degeneration in the S locus, as predicted for hemizygous supergenes. The present study provides a useful resource for future research addressing key questions on the evolution of supergenes in general and the S locus in particular: How do supergenes arise? What is the role of genome architecture in the evolution of complex adaptations? Is the molecular architecture of heterostyly supergenes across angiosperms similar to that of Primula?
The reactive oxygen species (ROS) gene network, consisting of both ROS-generating and detoxifying enzymes, adjusts ROS levels in response to various stimuli. We performed a cross-kingdom comparison of ROS gene networks to investigate how they have evolved across all Eukaryotes, including protists, fungi, plants and animals. We included the genomes of 16 extremotolerant Eukaryotes to gain insight into ROS gene evolution in organisms that experience extreme stress conditions. Our analysis focused on ROS genes found in all Eukaryotes (such as catalases, superoxide dismutases, glutathione reductases, peroxidases and glutathione peroxidase/peroxiredoxins) as well as those specific to certain groups, such as ascorbate peroxidases, dehydroascorbate/monodehydroascorbate reductases in plants and other photosynthetic organisms. ROS-producing NADPH oxidases (NOX) were found in most multicellular organisms, although several NOX-like genes were identified in unicellular or filamentous species. However, despite the extreme conditions experienced by extremophile species, we found no evidence for expansion of ROS-related gene families in these species compared to other Eukaryotes. Tardigrades and rotifers do show ROS gene expansions that could be related to their extreme lifestyles, although a high rate of lineage-specific horizontal gene transfer events, coupled with recent tetraploidy in rotifers, could explain this observation. This suggests that the basal Eukaryotic ROS scavenging systems are sufficient to maintain ROS homeostasis even under the most extreme conditions.