cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.4043330
title: Dataset for "Machine Learning Stability and Bandgaps of Lead-Free Perovskites for Photovoltaics"

description: Datasets used in the publication "Machine Learning Stability and Bandgaps of Lead-Free Perovskites for Photovoltaics" [doi:10.1002/adts.201900178]. All structures were relaxed with the following parameters using Quantumwise QATK 2017: - SG15-GGA norm-conserving (Vanderbilt) pseudopotentials employed in a LCAO-approach (200 Hartree cutoff)<br> - 2x1x2-cubic-perovskite-supercells, relaxed from cubic 11.4Åx5.7Åx11.4Å-structures (forces &lt; 0.01eV/Å)<br> - 300K Fermi-Dirac-smearing<br> - a 6x12x6 k-point grid (Monkhorst-Pack) <br> Specifically, the included files are: <strong>db_2.data: </strong>the actual database used for model building (json-format)<br> <strong>lead_set.data:</strong> the "external" test set used to test predictive power with out of sample compounds (json-format)<br> <strong>load_stanley_c.py:</strong> a python script to parse the .json-files to a python-dictionary including the structures (relaxed and unrelaxed) as ASE-atoms The format of the datafiles is as follows (-1 generally denote values not parsed from the raw data):<br> {<br> "&lt;idstring&gt;" : {<br> "trajectory" : n/a,<br> "energy" : total DFT energy in eV,<br> "rstruc" : relaxed structure, 3-tuple: (cell-vectors, scaled_positions, elements),<br> "gaps" : { "opt_gap", "ind_gap } - both direct and indirect gap,<br> "effective_mass" : n/a,<br> "iterations" : number of relaxation steps,<br> "calc" : some calculation metadata,<br> "ustruc" : unrelaxed input structure,<br> <br> }<br> }<br> Missing ids relate to structures filtered out, because the calculation didn't converge. Some code which works with a different representation of this data can be found at https://github.com/jstanai/Machine-Learning-Perovskite-Properties-for-Photovoltaics
description: Technical correspondence should be adressed to felix [dot] mayr [at] tum [dot] de.
DOI: 10.5281/zenodo.4043329
title: Dataset for "Machine Learning Stability and Bandgaps of Lead-Free Perovskites for Photovoltaics"

description: Datasets used in the publication "Machine Learning Stability and Bandgaps of Lead-Free Perovskites for Photovoltaics" [doi:10.1002/adts.201900178]. All structures were relaxed with the following parameters using Quantumwise QATK 2017: - SG15-GGA norm-conserving (Vanderbilt) pseudopotentials employed in a LCAO-approach (200 Hartree cutoff)<br> - 2x1x2-cubic-perovskite-supercells, relaxed from cubic 11.4Åx5.7Åx11.4Å-structures (forces &lt; 0.01eV/Å)<br> - 300K Fermi-Dirac-smearing<br> - a 6x12x6 k-point grid (Monkhorst-Pack) <br> Specifically, the included files are: <strong>db_2.data: </strong>the actual database used for model building (json-format)<br> <strong>lead_set.data:</strong> the "external" test set used to test predictive power with out of sample compounds (json-format)<br> <strong>load_stanley_c.py:</strong> a python script to parse the .json-files to a python-dictionary including the structures (relaxed and unrelaxed) as ASE-atoms The format of the datafiles is as follows (-1 generally denote values not parsed from the raw data):<br> {<br> "&lt;idstring&gt;" : {<br> "trajectory" : n/a,<br> "energy" : total DFT energy in eV,<br> "rstruc" : relaxed structure, 3-tuple: (cell-vectors, scaled_positions, elements),<br> "gaps" : { "opt_gap", "ind_gap } - both direct and indirect gap,<br> "effective_mass" : n/a,<br> "iterations" : number of relaxation steps,<br> "calc" : some calculation metadata,<br> "ustruc" : unrelaxed input structure,<br> <br> }<br> }<br> Missing ids relate to structures filtered out, because the calculation didn't converge. Some code which works with a different representation of this data can be found at https://github.com/jstanai/Machine-Learning-Perovskite-Properties-for-Photovoltaics
description: Technical correspondence should be adressed to felix [dot] mayr [at] tum [dot] de.
DOI: 10.4228/zalf.dk.127
title: IndividualsInSpace_Data_2019
DOI: 10.4228/zalf.dk.117
title: Alternaria and Fusarium Fungi: Differences in Distribution and Spore Deposition in a Topographically Heterogeneous Wheat Field.

description: We analysed the abundance on plant ears and spore deposition patterns of Fusarium spp. and Alternaria spp. in a topographically heterogeneous field. Abundances were assessed genetically, using qPCR-based techniques, and passive spore traps were installed for quantifying the spore deposition at different plant heights. Data loggers were placed to measure the differences in microclimate across the field. Methods are described in details in the related paper.
DOI: 10.4228/zalf.dk.118
title: The distribution of mycotoxins in a heterogeneous wheat field in relation to microclimate, fungal and bacterial abundance

description: We selected a wheat field characterized by a diversified topography, to be responsible for variations in productivity and in canopy-driven microclimate. Fusarium and Alternaria mycotoxins where quantified in wheat ears at three sampling dates between flowering and harvest at 40 points. Tenuazonic acid (TeA), alternariol (AOH), alternariol monomethyl ether (AME), tentoxin (TEN), deoxynivalenol (DON), zearalenone (ZEN) and deoxynivalenol-3-Glucoside (DON.3G) were quantified. In canopy temperature, air and soil humidity were recorded for each point with data-loggers. Fusarium spp. as trichothecene producers, Alternaria spp. and fungal abundances were assessed using qPCR. Pseudomonas fluorescens bacteria were quantified with a culture based method
DOI: 10.4228/zalf.dk.114
title: Aerial-hawking bats adjust their use of space to the lunar cycle

description: We tracked adult Nyctalus noctula in July 2015 using Robin GPS loggers (CellGuide, Israel). Bats were taken from their artificial roosting boxes in the morning and loggers were attached with Sauer Hautkleber, then bats were placed back in their roosting boxes, which were located in a pine stand near Prieros / Germany. Loggers recorded GPS positions every 15 seconds. We retrieved useful GPS data for 9 animals. Data was analysed with respect to space use and the influence of moonlight on habitat choice of bats.
DOI: 10.4228/zalf.dk.101
title: Indicator and Monitoring Approach for Recording Species Diversity in Agrarian Landscapes using Breeding Birds

description: The sample consisted of 65 1-km squares. Fieldwork was carried out by about 20 skilled birdwatchers. Bird populations were monitored using a simplified territory mapping protocol, where each square was surveyed five times during the breeding season. During each visit, the area was covered as evenly as possible. The recommended observing time was the early morning. The given time intervals for the 5 observation runs were as follows: 15.-31.3. 15.-30.4. 1-15.5. 16.-31.5. 1.-15.6. All observations were transferred from the field maps in GIS. The territories for the individual species were determined from the digitalized observations. The breeding bird territories were determined according to the method described in Südbeck et al.
description: For the assessment of biodiversity in agrarian landscapes (here in case of breeding birds) an effective, random sampling based monitoring approach was developed. It was practically tested in the federal state of Brandenburg in the years 2005 and 2006. The number of species at the 65 1-square km observation sites ranged between 5 and 41 (mean 22.2) and the number of breeding territories ranged between 21 and 217 (mean 80.3) in the whole Brandenburg above both the years. The enormous variation shows a high potential of species diversity and population abundance on the one hand and extreme poverty on the other hand. The species inventory demonstrates a narrow relation to landscape structure. Methodical experience of this special bird monitoring approach can be also used for creating new survey approaches considering other ecological variables in order to verify the effect of agri-environmental measures as well as to develop new agri-environment programmes at field and landscape level. The approach has proved its usefulness concerning ecological results as well as technical and organizional flexibility.
DOI: 10.4228/zalf.dk.112
title: Flexibility of social foraging behaviour in an insectivorous bat

description: We tracked weaned, young-of-the-year Nyctalus noctula with Vesper GPS loggers (A.S.D., Israel) including ultrasonic microphones. Tracked animals stemmed from colonies with artificial roosting boxes in a forest remnant near Falkenhagen / Uckermark / Germany and a pine stand near Prieros / Germany. Bats were removed from their artificial roosting boxes in the morning, loggers were attached with Sauer Hautkleber, and bats were soon replaced into their roosting boxes. Tracking took place in Falkenhagen in May 2016 and May 2018, in Prieros in May 2017 and May 2018. Loggers recorded GPS positions every 31 seconds, and ultrasound recordings every 10 seconds for the duration of 1.5 seconds. We retrieved useful data from 27 animals. The data was analysed with respect to space use, movement behavior, foraging activity, and habitat use.
DOI: 10.4228/zalf.dk.107
title: Household survey data from rural Western Tanzania (Mpanda region) focusing on agricultural production as well as food and energy security

description: We provide a dataset from a household survey in Mpanda region in Western Tanzania (N = 137) that was conducted in 2011. Household heads (or replacements) were interviewed. The topics addressed covered a broad range of socio-economic data and including, among others, household information (number of household members, age, sex, religion etc.), agricultural production (e.g. crops produced and livestock owned) including number and size of plots, income generation, energy access and owned assets.
DOI: 10.4228/zalf.dk.100
title: How much do we really lose? - Yield losses in the proximity of natural landscape elements in agricultural landscapes.

description: We hypothesized that (i) NLE types differ in their impact on crop production and that (ii) this effect changes with proximity of the NLE to the examined agricultural field. We assessed winter wheat yields along transects with log-scaled distances from the field border into the agricultural field in two intensively managed agricultural landscapes in Germany (2014 near Göttingen, and 2015 - 2017 in the Uckermark). Transects either originated from a natural landscape element (forest, hedgerow, kettle hole) or a control (field-to-field border or agricultural road).
description: i. 1qm winter wheat per sampling point was harvested by hand (above-ground biomass) ii. samples were threshed iii. seeds were dried at 70°C for 48h iv. seeds were weighed in g qm-1 v. seed biomass was converted to t ha-1
DOI: 10.4228/zalf.dk.109
title: Survey data on home gardeners and urban gardening practice in Pune, India

description: The survey is based on a questionnaire containing 56 closed questions that covers 111 home gardeners in Pune, India. Questions cover growing decisions and cultivation practice, including fertilization, pesticide use, irrigation and more, as well as the cultural and recreational use of the garden. Additionally socio-economic characteristics and motivations of gardeners are covered. The data was gathered by direct on-site interviews between January and May 2014. Respondents were recruited via snowball sampling starting with members of the local gardening club INORA (www.inora.in).
DOI: 10.4228/zalf.dk.88
title: Diverging importance of drought stress for maize and winter wheat in Europe: Simulation Dataset

description: This dataset comprises the output data of simulations carried out by nine different crop modelling groups for grain maize and winter wheat over the EU-27. Five models simulated both maize and wheat (4M; FASSET, FA, HERMES, HE, MONICA, MO and SIMPLACE-Lintul5, L5), three models simulated only winter wheat (SIRIUS 2015, S2; SiriusQuality v3, SQ) and IXIM, IX simulated only grain maize. All models included a heat stress response that reduces the final yield under high temperatures, mechanisms to reduce growth and leaf area under water limitation, and account for the effects of CO2 on either radiation use efficiency (RUE) or photosynthesis. Five of the models include algorithms to estimate crop canopy temperature (FA, L5, HE, SS, S2). All models, except for sQ and S2 also include the effects of CO2 on reducing transpiration. Simulations were conducted for combinations of three representative concentration pathways (RCPs) and five general circulation models (GCMs). Time periods considered were 2040-2069 and 2070-2099 for the projection scenarios, and years 1980-2010 for a historical period. Parts of this dataset were used as the basis for analyzing crop responses to climate, as described in Webber et al. 2018. Other key details and a more extensive description of each model's consideration of heat and drought stress are listed in the supplementary materials of Webber et al. 2018.
DOI: 10.4228/zalf.dk.98
title: Nectar yeast competitors, but not nectar yeasts, overwinter with bees

description: We analyzed bees and their food reserves after hibernation before they leave their nests. We did this for bees from three groups with different social organizations and hibernation strategies.
DOI: 10.4228/zalf.dk.97
title: Dispersing species pools reveal how mobile links shape metacommunities of nectar yeasts

description: Dispersal between local communities is a hallmark of metacommunity theory. Evidence for the effects of dispersal rates and pathways on metacommunity dynamics under field conditions is often lacking. However, studying metacommunities of yeasts in floral nectar and yeasts transported by a mobile linker community offers the opportunity to understand how species pools of passively dispersing organisms affect the community assembly. We sampled flowers and pollinators of three common tree species, identified attached yeast species and observed flower visits of different pollinator groups. We found a high overlap in yeast communities between flower and pollinator for social insects and low overlap for solitary insects. Bumblebees and honeybees transported the most nectar-specialist species, wild bees and wasps the most insect-associated yeast species, and sawflies the most transient yeast species. We found strong environmental filtering for insect-associated yeast species. Our results show that the dispersal frequency of the mobile linker community plays an important role in determining the species richness and the overall species abundance of the metacommunity, whereas local processes like environmental filtering effects mainly shape species composition. This approach offers new insights into the role of ecological filters during dispersal and colonization processes and a better understanding of resulting metacommunities.
DOI: 10.4228/zalf.dk.106
title: Data sets from a German consumer survey on ethics in poultry production

description: The data set reveals consumers’ attitudes towards ethical issues in chicken production. The focus is on the killing practice and dual purpose chickens. It provides information on consumer purchase pattern of eggs and chicken meat, perception of animal welfare and protection issues, knowledge and perception of killing day-old chicks, attitudes towards dual purpose chickens, and socio-demographic characteristics. The raw data contains standardized responds of 1000 telephone interviews with German consumers (Berlin and Brandenburg) from 2016. A cluster analysis was performed to categorize consumers according to purchasing criteria for dual chicken products. Clusters were described by means of socio-economic variables.
DOI: 10.5281/zenodo.4043290
title: Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

description: Azobenzene and its derivatives are one of the most-widespread molecular scaffolds in a range of modern applications, as well as in fundamental research. After photoexcitation, azo-based photoswitches revert back to the most stable isomer in a timescale ( ) that determines the range of potential applications. Attempts to bring to extreme values prompted to the development of azobenzene and azoheteroarene derivatives that either rebalance the E- and Z- isomer stabilities, or exploit unconventional thermal isomerization mechanisms. In the former case, one successful strategy has been the creation of macrocycle strain, which tends to impact the E/Z stability asymmetrically, and thus significantly modify . On the bright side, bridged derivatives have shown an improved optical switching owing to the higher quantum yields and absence of degradation. However, in most (if not all) cases, bridged derivatives display a <em>reversed</em> thermal stability (more stable Z-isomer), and smaller than the acyclic counterparts, which restricts their potential interest to applications requiring a fast forward and backwards switch. In this paper, we investigate the impact of alkyl bridges to the thermal stability of phenyl-azoheteroarenes using computational methods, and we reveal that is indeed possible to combine such improved photo-switching characteristics while preserving the <em>regular</em> thermal stability (more stable E-isomer), and increased values under the appropriate connectivity and bridge length.
DOI: 10.5281/zenodo.4043289
title: Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

description: Azobenzene and its derivatives are one of the most-widespread molecular scaffolds in a range of modern applications, as well as in fundamental research. After photoexcitation, azo-based photoswitches revert back to the most stable isomer in a timescale ( ) that determines the range of potential applications. Attempts to bring to extreme values prompted to the development of azobenzene and azoheteroarene derivatives that either rebalance the E- and Z- isomer stabilities, or exploit unconventional thermal isomerization mechanisms. In the former case, one successful strategy has been the creation of macrocycle strain, which tends to impact the E/Z stability asymmetrically, and thus significantly modify . On the bright side, bridged derivatives have shown an improved optical switching owing to the higher quantum yields and absence of degradation. However, in most (if not all) cases, bridged derivatives display a <em>reversed</em> thermal stability (more stable Z-isomer), and smaller than the acyclic counterparts, which restricts their potential interest to applications requiring a fast forward and backwards switch. In this paper, we investigate the impact of alkyl bridges to the thermal stability of phenyl-azoheteroarenes using computational methods, and we reveal that is indeed possible to combine such improved photo-switching characteristics while preserving the <em>regular</em> thermal stability (more stable E-isomer), and increased values under the appropriate connectivity and bridge length.
DOI: 10.25345/c54f3c
title: MassIVE MSV000086186 - GNPS Manip 5 mode negatif (22_09_20)
title: Study about marine bacteria , difference of culture media. LC-ESI-QTOF negatif mode, the aim is to annotate many matabolites for see same differences between bacteria
DOI: 10.6084/m9.figshare.12988004
title: geno_pheno_dm20.rar

description: Genotyping dataset used in the GWAS.<br>
DOI: 10.5281/zenodo.4018225
title: No evidence of an extinction of experience or emotional disconnect from nature in urban Singapore

description: The dataset used in the paper titled "No evidence of an extinction of experience or emotional disconnect from nature in urban Singapore" published in the journal People and Nature in 2020.
DOI: 10.5281/zenodo.3980303
title: No evidence of an extinction of experience or emotional disconnect from nature in urban Singapore

description: The dataset used in the paper titled "No evidence of an extinction of experience or emotional disconnect from nature in urban Singapore" published in the journal People and Nature in 2020.
DOI: 10.6084/m9.figshare.12988094
title: Supplementary Material for: Does Asthma Increase the Mortality of Patients with COVID-19?: A Systematic Review and Meta-Analysis

description: The purpose of this systematic review and meta-analysis was to explore the literature and collate data comparing the mortality of coronavirus disease 2019 (COVID-19) patients with and without asthma. The databases PubMed, Scopus, Embase, Google Scholar, and medRxiv.org were searched for studies comparing the clinical outcomes of asthmatic patients with those of nonasthmatic patients diagnosed with COVID-19. Mortality data were summarized using the Mantel-Haenszel OR with 95% CI in a random-effects model. Five retrospective studies met the inclusion criteria. A meta-analysis of data from 744 asthmatic patients and 8,151 nonasthmatic patients indicated that the presence of asthma had no significant effect on mortality (OR = 0.96; 95% CI 0.70–1.30; <i>I</i><sup>2</sup> = 0%; <i>p</i> = 0.79). Results were stable in a sensitivity analysis. A descriptive analysis of other clinical outcomes indicated no difference in the duration of hospitalization and the risk of intensive care unit (ICU) transfer between asthmatic and nonasthmatic patients. To conclude, preliminary data indicates that asthma as a comorbidity may not increase the mortality of COVID-19. Data on the influence of asthma on the risk of hospitalization, the duration of hospitalization, the requirement of ICU admission, and disease severity is still too limited to draw any strong conclusions. Further studies with a larger sample size are required to establish strong evidence.
DOI: 10.6084/m9.figshare.12980936
title: Antigen_Cell_type_class_list

description: Antigen or Cell Type class list for select Input (for find k-mer)
DOI: 10.6084/m9.figshare.12980936.v3
title: Antigen_Cell_type_class_list

description: Antigen or Cell Type class list for select Input (for find k-mer)
DOI: 10.6084/m9.figshare.12980936.v2
title: Antigen_Cell_type_class_list

description: Antigen or Cell Type class list for select Input (for find k-mer)
DOI: 10.6084/m9.figshare.12287816
title: Data and code for the data analyses used in Maciá-Vicente, Piepenbring, Koukol (2020) IMA Fungus 11:16, doi: 10.1186/s43008-020-00036-w

description: Data and code for Maciá-Vicente, Piepenbring, Koukol (2020) IMA Fungus 11:16, doi: <b></b>10.1186/s43008-020-00036-w
DOI: 10.5517/ccdc.csd.cc25bcyv
title: CCDC 2005977: Experimental Crystal Structure Determination

description: Related Article: Alejandra Arroyave, Milan Gembicky, Arnold L. Rheingold, Joshua S. Figueroa|2020|Inorg.Chem.|59|11868|doi:10.1021/acs.inorgchem.0c01630
DOI: 10.5517/ccdc.csd.cc25y8gw
title: CCDC 2024128: Experimental Crystal Structure Determination

description: Related Article: Pramod P. Kattimani, Ravindra R. Kamble, Atukuri Dorababu, Raveendra K. Hunnur, Atulkumar A. Kamble, H.C. Devarajegowda|2017|J.Heterocycl.Chem.|54|2258|doi:10.1002/jhet.2813
DOI: 10.4228/zalf.dk.54
title: Dust measurements in Inner Mongolian grasslands

description: The dynamics of dust emission and deposition in the grasslands of Inner Mongolia were investigated during two measuring campaigns in spring months 2005 and 2006 in grazed and un-grazed plots in Inner Mongolia grassland. # Both processes are determined by the grazing intensity, whereas dust deposition rates are modified additionally by the topography. Because grazing intensity of the previous year influences the height and density of standing death vegetation, it could therefore be measured through the surface roughness length (z0). Fine dust concentrations and wind velocity were measured during dust storm events.
description: In the kml file "magim" you can find all information on parameters measured at different points. Particulate matter was only measured on one site: x_coord 473385 / y_coord 4822040 in 3,3 m height. Coordinate System: UTM (WGS84) 50 N