Goethe University Data Repository (GUDe)
The archiving and publication platform for scientific research data at Goethe University Frankfurt.
The Goethe University Data Repository (GUDe) provides a platform for its members to electronically archive, share, and publish their research data. GUDe is jointly operated by the University Library and the University Data Center of the Goethe University. The metadata of all public content is freely available and indexed by search engines as well as scientific web services. GUDe follows the FAIR principles for long-term accessibility (minimum 10 years), allows for reliable citation via DOIs as well as cooperative access to non-public data and operates on DSpace-CRIS v7.
If you have any questions regarding the use of GUDe, please consult the user documentation.
Research Data
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Recent Additions
- Research DataRapid identification of EphA2 ligand-binding domain binders through an optimized NMR fragment-screening workflow2026-02-13Eph receptors are involved in the regulation of cell adhesion and migration and are implicated in cancer progression, making them important drug targets. To date, the design of drugs targeting the ligand-binding domain of Eph includes the development of peptide mimetics of the ephrin ligands and the optimization of repurposed drugs. In this work, we report the results of a fragment-based screening (FBS) campaign against the ligand-binding domain of the EphA2 receptor. We introduce the workflow for the selection, filtering and follow-up studies of FBS hits, including an NMR/X-ray hybrid approach for the structure determination of protein/ligand complexes. The proposed workflow allowed us to identify several compounds with the receptor binding affinities of 50-100 µM and IC50 of 1 µM , better than the activities of the known repurposed drugs. Due to the low molecular weight, the newly developed hits that exhibit an initial biological effect have a high potential for further optimization.
1 10 - Research DataSingle crystal growth and properties of Au- and Ge-substituted EuPd2Si20026-02-12We report on the single crystal growth of Eu(Pd1−xAux)2Si2, 0 < x ≤ 0.2, from a levitating Eu-rich melt using the Czochralski method. Our structural analysis of the samples confirms the ThCr2Si2-type structure as well as an increase of the room temperature a and c lattice parameters with increasing x. Chemical analysis reveals that, depending on the Au concentration, only about 25-35% of the amount of Au available in the initial melt is incorporated into the crystal structure, resulting in a decreasing substitution level for increasing x. Through Au substitution, chemical pressure is applied and large changes in valence crossover temperatures are already observed for low substitution levels x. In contrast to previous studies, we do not find any signs of a first-order transition in samples with xnom = 0.1 or AFM order for higher x. Furthermore, we observe the formation of quarternary side phases for a higher amount of Au in the melt. In addition, cubic-mm-sized single crystals of EuPd2(Si1−xGex)2 with xnom = 0.2 were grown. The analysis of the X-ray fluorescence revealed that the crystals exhibit a slight variation in the Ge content. Such tiny compositional changes can cause changes in the sample properties concerning variations of the crossover temperature or changes of the type of the transition from crossover to magnetic order. Furthermore, we report on a new orthorhombic phase EuPd1.42Si1.27Ge0.31 that orders antiferromagnetically below 17 K.
18 11 - Research DataMANGO-“Fruitcage”: A conditional photocage utilizing a fluorescence light-up aptamer2026-02-10Photolabile protecting groups (PPGs) offer light-controlled molecular activation, but improving their photolysis quantum yield (QY) remains a challenge. Here, we present a proof of concept for an approach that we call "fruitcaging" which pertains to new conditionally activatable photocages. We show that a photocleavable thiazole orange 1 derivative (TO1-cage) alone has a QY below 0.1%, rendering it nearly inactive. However, in the presence of the fluorescence light-up aptamer (FLAP) Mango, the fluorescence emission increased 180-fold and the photocleavage reaction 14-fold. Femtosecond time resolved experiments revealed a drastically prolonged excited state lifetime of the TO1-cage upon binding to the Mango-aptamer, which facilitates the cleavage reaction and turned an inactive photocage to an active aptamer-photocage system - the “fruitcage”. This strategy offers detailed insights in the engineering of the excited state dynamics of a TO1-based PPG and therefore presents a new tool for efficient conditionally activated PPG for a variety of applications in the field of photochemistry.
2 11 - Research DataAI-based Monitoring of European Hamster Activity2026-02-03In order to ensure the effective conservation of the critically endangered European hamster (Cricetus cricetus), there is a necessity for the implementation of targeted conservation measures and reliable monitoring methods. This study explores the potential of employing artificial intelligence (AI) to assist with camera trap monitoring for the purpose of tracking hamster activity. To this end, a deep learning object detection model (YOLO) was trained to efficiently analyze large volumes of video data from summer 2023 with high reliability. The model achieved a weighted average F1-score of 0.93 and an accuracy of 0.93 for the detection of European hamsters, effectively differentiating them from other species. A comparison between AI-based and human evaluations confirmed that AI can reliably depict hamster activity patterns. The findings of this study suggest that European hamsters exhibit peak activity levels at dusk, with the highest peak in activity occurring around sunset. In contrast, activity levels were lowest around midday. Autocorrelation analysis revealed a biphasic activity pattern, with a secondary peak occurring approximately before sunrise. This study underscores the potential of employing artificial intelligence for long-term conservation efforts and its applicability in assessing the success of reintroduction programs.
19 3 - Research DataNonlinear Spectroscopy as a Magnon Breakdown Diagnosis and its Efficient Simulation2026-01-29Identifying quantum spin liquids, magnon breakdown, or fractionalized excitations in quantum magnets is an ongoing challenge due to the ambiguity in interpreting excitation continua occurring in linear response probes. Recently, it was proposed that techniques measuring higher-order response, such as two-dimensional coherent spectroscopy (2DCS), could resolve such ambiguities. Numerically simulating nonlinear response functions can, however, be computationally very demanding. We present an efficient Lanczos-based method to compute second-order susceptibilities $\chi^{2}(\omega_t,\omega_\tau)$ directly in the frequency domain. Applying this to extended Kitaev models describing α-RuCl3, we find qualitatively different nonlinear responses between intermediate magnetic field strengths and the high-field regime. To put these results into context, we derive the general 2DCS response of partially-polarized magnets within the linear spin-wave approximation, establishing that \chi^2(\omega_t,\omega_\tau)$ is restricted to a distinct universal form if the excitations are conventional magnons. Deviations from this form, as predicted in our Lanczos-based simulations for α-RuCl3, can hence serve in 2DCS experiments as direct criteria to determine whether an observed excitation continuum is of conventional two-magnon type or of different nature.
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- Research DataThe global water resources and use model WaterGAP v2.2e - model output driven by gswp3-w5e5 and historical setup of direct human impacts2023-10-20Trautmann, TimAckermann, SebastianCáceres, DeniseFlörke, MartinaGerdener, HelenaKynast, EllenPeiris, Thedini AsaliSchiebener, LeonieSchumacher, MaikeAssessing global freshwater resources and human water use is of value for a number of needs but challenging. The global water use and water availability model WaterGAP has been in development since 1996 and has served a range of applications such as assessments of global water resources and water stress, also under the impact of climate change, drought hazard quantification, Life Cycle Assessments, water (over)use and consequently depletion of water resources and a better understanding of terrestrial water storage variations (jointly with satellite observations). Here, the reader can download model output for the time period 1901-2019 that was computed by driving WaterGAP v2.2e by four alternative climate datasets (climate forcings) that were generated in the ISIMIP context (https://www.isimip.org) and are described in https://data.isimip.org/10.48364/ISIMIP.982724. For two climate datasets, model runs up to 2021 or 2022 are available. For comparison, output of a version of WaterGAP v2.2d that is calibrated to the same dataset of observed streamflow as WaterGAP v2.2e is provided. Each of the climate forcing-model version combinations is run in two socio-economic settings, histsoc and nosoc. In nosoc, human water use is set to zero and man-made reservoirs are assumed to be non-existant. In the paper connected to this dataset (to be submitted to Geoscientific Model Development), the newest model version, WaterGAP v2.2e is described by providing the modifications to the previous version v2.2d (Müller Schmied et al. 2021) and the corresponding changes in model output. The most important and requested model outputs (total water storage variations, streamflow and water use) are evaluated against observation data. Standard model output is described as well as the specifics of the WaterGAP contribution within the ISIMIP framework. Müller Schmied, H., Cáceres, D., Eisner, S., Flörke, M., Herbert, C., Niemann, C., Peiris, T. A., Popat, E., Portmann, F. T., Reinecke, R., Schumacher, M., Shadkam, S., Telteu, C.-E., Trautmann, T., Döll, P. (2021): The global water resources and use model WaterGAP v2.2d: Model description and evaluation. Geosci. Model Dev., 14, 1037–1079. https://doi.org/10.5194/gmd-14-1037-2021
1384 968 - Research DataThe global water resources and use model WaterGAP v2.2e - model output driven by gswp3-era5 and historical setup of direct human impacts2023-10-20Trautmann, TimAckermann, SebastianCáceres, DeniseFlörke, MartinaGerdener, HelenaKynast, EllenPeiris, Thedini AsaliSchiebener, LeonieSchumacher, MaikeAssessing global freshwater resources and human water use is of value for a number of needs but challenging. The global water use and water availability model WaterGAP has been in development since 1996 and has served a range of applications such as assessments of global water resources and water stress, also under the impact of climate change, drought hazard quantification, Life Cycle Assessments, water (over)use and consequently depletion of water resources and a better understanding of terrestrial water storage variations (jointly with satellite observations). Here, the reader can download model output for the time period 1901-2019 that was computed by driving WaterGAP v2.2e by four alternative climate datasets (climate forcings) that were generated in the ISIMIP context (https://www.isimip.org) and are described in https://data.isimip.org/10.48364/ISIMIP.982724. For two climate datasets, model runs up to 2021 or 2023 are available. For comparison, output of a version of WaterGAP v2.2d that is calibrated to the same dataset of observed streamflow as WaterGAP v2.2e is provided. Each of the climate forcing-model version combinations is run in two socio-economic settings, histsoc and nosoc. In nosoc, human water use is set to zero and man-made reservoirs are assumed to be non-existant. In the paper connected to this dataset (in review with Geoscientific Model Development), the newest model version, WaterGAP v2.2e is described by providing the modifications to the previous version v2.2d (Müller Schmied et al. 2021) and the corresponding changes in model output. The most important and requested model outputs (total water storage variations, streamflow and water use) are evaluated against observation data. Standard model output is described as well as the specifics of the WaterGAP contribution within the ISIMIP framework. Müller Schmied, H., Cáceres, D., Eisner, S., Flörke, M., Herbert, C., Niemann, C., Peiris, T. A., Popat, E., Portmann, F. T., Reinecke, R., Schumacher, M., Shadkam, S., Telteu, C.-E., Trautmann, T., Döll, P. (2021): The global water resources and use model WaterGAP v2.2d: Model description and evaluation. Geosci. Model Dev., 14, 1037–1079. https://doi.org/10.5194/gmd-14-1037-2021
843 945 - Research DataA j_eff 12 Kitaev material on the triangular lattice: The case of NaRuO22023-06-07Motivated by recent reports of a quantum disordered ground state in the triangular lattice compound NaRuO$_2$, we derive a $j_{\rm eff}=1/2$ magnetic model for this system by means of first-principles calculations. The pseudospin Hamiltonian is dominated by bond-dependent off-diagonal $\Gamma$ interactions, complemented by a ferromagnetic Heisenberg exchange and a notably \emph{antiferromagnetic} Kitaev term. In addition to bilinear interactions, we find a sizable four-spin ring exchange contribution with a \emph{strongly anisotropic} character, which has been so far overlooked when modeling Kitaev materials. The analysis of the magnetic model, based on the minimization of the classical energy and exact diagonalization of the quantum Hamiltonian, points toward the existence of a rather robust easy-plane ferromagnetic order, which cannot be easily destabilized by physically relevant perturbations.
368 40 - Research DataThe global water resources and use model WaterGAP v2.2e - daily water storage model output driven by gswp3-era5 and historical setup of direct human impacts2024-04-04Trautmann, TimAckermann, SebastianCáceres, DeniseFlörke, MartinaGerdener, HelenaKynast, EllenPeiris, Thedini AsaliSchiebener, LeonieSchumacher, MaikeAssessing global freshwater resources and human water use is of value for a number of needs but challenging. The global water use and water availability model WaterGAP has been in development since 1996 and has served a range of applications such as assessments of global water resources and water stress, also under the impact of climate change, drought hazard quantification, Life Cycle Assessments, water (over)use and consequently depletion of water resources and a better understanding of terrestrial water storage variations (jointly with satellite observations). Here, the reader can download daily model output for water storage variables for the time period 1901-2019 (2023) that was computed by driving WaterGAP v2.2e by two alternative climate datasets (climate forcings) that were generated in the ISIMIP context (https://www.isimip.org) and are described in https://data.isimip.org/10.48364/ISIMIP.982724. In the paper connected to this dataset (in review with Geoscientific Model Development), the newest model version, WaterGAP v2.2e is described by providing the modifications to the previous version v2.2d (Müller Schmied et al. 2021) and the corresponding changes in model output. Here, the single water storage compartments and terrestrial (total) water storage are provided.
363 293 - Research DataClimate forcing GSWP3-ERA5 as input for the global hydrological model WaterGAP2024-06-19This dataset contains the climate data for the 4 variables (pr, tas, rsds, rlds) to run the Python-Version of WaterGAP. For details please see the ReWaterGAP documentation (https://hydrologyfrankfurt.github.io/ReWaterGAP/).
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