cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-es-834188842
title: Investigation of FeCo-based core-shell particles annealing using HERFD-XANES

description: Water electrolysis is a promising and environmentally friendly means for renewable energy storage. However, the difficulties met to replace Ir anodes by more abundant transition metal oxides (TMO) is hindering its development on a large scale. Despite numerous publications devoted to the investigation of TMOs for the oxygen evolution reaction (OER), which occurs at the anode and largely dominates the energy losses, the nature of the active sites is not fully understood yet, hindering the development of materials for water electrolysis. TMOs with spinel structure constitute a promising class of materials due to a relatively low synthesis temperature, and to their composition-dependent and widely tunable properties. In this project we study core-shell Fe3O4@CoFe2O4 nanoparticles (NPs) annealed under an oxidative atmosphere to advance the understanding of the oxidation states of the NPs under these conditions and compare it to the oxidation under a potential performed previously.
DOI: 10.15151/esrf-es-867186716
title: Characterization of 3D printed metal samples

description: Tomography of metal samples printed during in-situ fast radiography
DOI: 10.15151/esrf-es-814171051
title: Time-resolved small angle X-ray scattering experiments (USAXS to WAXS) on new hybrid colloidal scaffolds from freeze-casting, used in mandib

description: Development of bio-composite scaffolds for osteoradionecrosis treatment will be addressed here from a new concept based on bioactive glass nanoparticles and the freeze-casting process. The proposal aims to shed light on the mechanisms involved on the colloidal assembly process starting from a solid/solution interface and using time-resolved small-angle X-ray scattering experiments at ID02/ESRF over a broad q-range (USAXS, SAXS and WAXS). We will study the structure and interactions of the elementary bricks (Hybrid bioglass and in-operando material formation, reaching macroscopic scaffold via freeze-casting from the solid/solution interface using a dedicated user supplied sample environment.
DOI: 10.15151/esrf-es-813149834
title: Investigating the network topology in structural glasses

description: XPCS is expected to play a major role in the investigation of the glass transition and related phenomena at the atomic length-scale. Recently it was observed that the X-ray photons trigger structural rearrangements in oxide glasses well below the glass transition, inducing a spurious dynamics. We propose here to further elucidate the properties of this beam-induced dynamics, connecting it to the topological properties of the glassy network in order to use it as a fingerprint of the structure.
DOI: 10.15151/esrf-es-837911226
title: Study of SmB6 phase diagram under pressure and low temperature

description: Study of SmB6 phase diagram under pressure and low temperature
DOI: 10.15151/esrf-es-811747595
title: Pseudo in situ investigation of structural changes in strained ferroelectric thin films

description: Strain in ferroelectric thin films is known to have a pronounced effect on the functional properties of materials. The lead-free ferroelectric SrxBa1-xNb2O6 (SBNx×100) has a flexible tetragonal tungsten bronze crystal structure which offers the tuning of its functional properties. From earlier beam times a fundamental understanding of the nucleation and growth of SBN thin films prepared by CSD has been reached. We will now conduct pseudo in situ X-ray diffraction studies on pre-made films to identify and quantify the strain in the thin films and the change in crystal structure when exposed to heating around the Curie temperature. For these studies, films with different texture orientations giving both in-plane and out-of-plane polarization, and different thermal histories to induce strain from the substrate will be used. The data will be coupled with ex situ ferroelectric measurements of the thin films to correlate the strain, structural changes, and ferroelectric properties.
DOI: 10.15151/esrf-es-811749653
title: In-situ gold sputtering on top of 6-Phenacene thin films

description: Gold (Au) sputtering on top of 6-Phenacene (Fulminene – C26 H16) thin films will be studied in-situ and in real-time. In-situ X-ray reflectivity (XRR) measurements will provide us an insight in roughness and crystal structure evolution during growth to characterize the nucleation of Au clusters in this system. The proposed experiment is part of a larger DFG project on real-time growth studies of molecular and organic-anorganic systems.
DOI: 10.15151/esrf-es-813151118
title: In-situ crystallisation of sodium sulfate in confinement

description: Crystallisation in porous media is an important process in many natural systems, including biomineralisation, frost heave and salt weathering. Due to the inherent difficulty to study these processes in-situ, many questions regarding the evolution of crystals within confinement remain. We propose to investigate the crystallisation of sodium sulfate within controlled pore glass rods composed of a network of 7 nm sized pores. Using in-situ X-ray computed tomography and diffraction contrast tomography we will monitor the evolution - polymorphism and morphology - of individual particles over time. Surface chemistry will be altered in order to investigate its role in polymorph selection. Additionally, we will aim to describe the process of material damage due to crystallisation pressure due to growth and polymorph transition. This work will enhance our understanding of crystallisation in confinement and unveil the precursor activity leading to material damage due to crystallisation.
DOI: 10.15151/esrf-es-811750096
title: Superdomain structure in PbTiO3/SrTiO3 superlattices under tensile strain

description: Ferroelectric superlattices have recently emerged as the main platform for exploring novel ordered polar phases (e.g. domain supercrystals, polar vortices and skyrmion lattices), with interesting topologies and novel functionalities (e.g. negative capacitance). While state-of-the-art aberration corrected electron microscopy can provide useful information about the local polarization, much less is known about the response of these unusual polar structures to temperature and applied fields. We propose to use the scanning x-ray diffraction microscopy (SXDM) capability at ID01 to study the complex superdomain structure, its evolution under applied field, and phase transitions in PbTiO3/SrTiO3 superlattices under tensile strain.
DOI: 10.15151/esrf-es-811751275
title: In-situ Complementary XRD- and PDF-CT Investigation of NMC811 Heterogeneous Degradation

description: Nickel-rich Li(NiMnCo)O2 (NMC811) have emerged as the most promising successor to LiCoO2 cells, and could potentially facilitate ubiquitous adoption of lithium(Li)-ion batteries in mobile and transport devices. However, NMC811 suffers from instability at high voltages which contributes to significant capacity loss, with the underlying degradation mechanism being poorly understood. We propose to use the capabilities of ID15-A to perform a complete in-situ structural study employing X-ray diffraction (XRD) and pair-distribution-function (PDF) computed tomography (CT) to elucidate a full understanding of the heterogenous structural changes throughout the electrode. During cycling of the cells, we aim to obtain spatially-resolved data to understand how local nano-crystalline phenomena propagate the onset of inactive phases, and how the thickness of the electrode promotes regional chemical environments facilitating inhomogeneous cell activity with complimentary tomographic techniques.
DOI: 10.15151/esrf-es-811753777
title: Zn-based foliar (nano)fertilizers; unravelling the bioavailable chemical species, their route of foliar uptake and translocation to design m

description: Pursuit of sustainable agrifood production has been driving the emergence of precision agriculture. Foliar application of nanomaterials (NMs) for nutrient delivery allow to directly target the plant, limiting soil inputs, waste, and environmental degradations. However our understanding of the fate and behavior of NMs after their foliar deposition (bioavailable species, NM-leaf interaction, routes of uptake and translocation) remains limited. We are studying the impact of various Zn-based NMs, on their foliar uptake and bioavailability when deposited to pepper plants leaves. The NMs tested are bare ZnO NMs and surface modified ZnO NMs with Zn3(PO4)2. The phosphate shell is meant to study if a less soluble coating will enhance Zn bioavailability through surface charge modification and/or change the ionic release on the leaf. In this proposal we propose to fstudy the route of foliar uptake of the bioavailable Zn species, their translocation and their transformation inside the leaf.
DOI: 10.15151/esrf-es-811754160
title: The structure of the copper species contained by Cu-zeolites upon the partial oxidation of methane to methanol (MtM) determined with anomalo

description: The major objective of the proposal is to pinpoint the positions and geometry of both active and inactive copper species and elucidate whether differences in activity between systems scale only with the density of active species or are the result of structural (topological) differences between zeolite frameworks. This objective is extremely difficult to attain using standard diffraction methods, however anomalous diffraction at the Cu K-edge does yield the possibility to highlight the scattering due to the copper.
DOI: 10.15151/esrf-es-811756554
title: Effects of intermediate magnetic fields on charge order in YBCO

description: Several theoretical proposals suggest that the microscopic origin of the superconductivity in high Tc cuprate superconductors might reside in the modulations of the electron density. However, charge density waves (CDW) demonstrated over years a clear competition with the superconductivity: they weaken below Tc and are enhanced by magnetic fields. The recently discovered charge density fluctuations (CDF) might instead represent the long-sought excitations, since their signal is not reduced below Tc. Here, we propose to study in YBa2Cu3O7-δ films the response of CDW and CDF to magnetic fields of the order of 1 T, which we will achieve using an optimized geometry with two permanent magnets and a concentrator, and that we already tested to induce a significant variation in the charge order signal. Depending if CDW and CDF behave differently or not, we will be able to say if they have a common nature or instead if CDF might be regarded as a possible candidate to drive the pairing.
DOI: 10.15151/esrf-es-815015457
title: In situ XAS visualization of the formation of the active sites in Ni-Nx-C catalysts for the hydrogen reduction reaction

description: Nickel coordinated within pyridinic nitrogen on a carbon backbone structure (Ni-N-C) has extraordinary electrocatalytic activity towards hydrogen evolution reaction (HER). Ni-N-Cs can substitute platinum group metal (PGM) in order to reduce device costs. Synthesys for these electrocatalysts is based on pyrolytic processes with controlled temperature and atmosphere. The identification of the metal containing active sites and understanding of their formation during pyrolysis is crucial to enhance the M-N-C synthesis processes and active site reactivity. X-ray Adsorption Spectroscopy (XAS) will be used to reach our main goal, to define speciation of the Ni during pyrolysis, occurring at constant T (up to 800°C with 50°C step). This in-situ study, supported by ex-situ samples prepared at constant temperature, will: i) reveal the dynamics formation of Ni containing active sites during pyrolysis; ii) identify the temperature in which the desired active sites are formed.
DOI: 10.15151/esrf-es-823862656
title: One cell to make them all – Elucidating the origin of polymorphism and micro-structure diversity in biomineralization from pearl investigati

description: We aim at deciphering the physico-chemical mechanisms at play during biomineralization, exploiting the unique growth specificity of pearls. While pearls present complex structures (CaCO3 polymorphs and micro-structures), they form in a single, enclosed cellular environment, the pearl sac, which produces a set of organic molecules and controls the physico-chemical parameters of the media. From a previous 3D ptycho tomo experiment, we already obtained the 3D density distribution of a full pearl sample set. Here, we want to map out, in the very same samples, the 3D crystalline properties with x-ray nanodiffraction. This shall provide a unique mean to assess the recently proposed oriented solidification micro-structural growth model. Using 3D bragg ptychography, we will further identify the nature of the crystalline transition, in the different micro-structures, and compare it to recent crystallisation models, finally enabling new synthetic routes for bioinspired hierarchical materials.
DOI: 10.15151/esrf-es-811108924
title: In situ microstructure and stress control during laser processing

description: Laser technologies are the key for delivering industry 4.0. Due to the high cooling rate, the formation of undesirable microstructural features such as cracks and pores are common. These limitations have hindered laser technology from reaching its full industrial potential. Manipulating the thermal field has the potential to satisfactorily control the microstructure and residual stress. A secondary laser can provide flexible and controllable approach to achieve thermal manipulation. However, this new approach cannot be fully evaluated using traditional a posteriori techniques due to the transient nature. We developed a laser system, enabling the elucidation of underlying physics in situ. Here, we propose to combine ID31’s high energy range with our in situ laser system. We will perform in situ synchrotron XRD at ESRF to under-stand the mechanism of microstructure and stress evolution during laser processing and how a secondary laser can manipulate and improve the process.
DOI: 10.15151/esrf-es-850182084
title: Photo-induced charge transfert in Lead halide perovskites studied by Time Resolved XAS

description: Methylammonium Lead Iodide is a promising material due to its exceptional photovoltaic properties. These astonishing features have been overshadowed by a poor stability upon thermal and light radiation. TR- XRD and XAS have been used to unveil the main phenomena behind the long-range distortions that lead to phase degradation. Previously, Thermal- and TR- XRD have been carried out at ID09 with promising preliminary results showing a different behavior between thermal and photoinduced perturbations. This opens a window to further analyze the electronic changes induced on the sample by the elsewhere mentioned perturbations. In literature, electron transfer (from halide to lead) has been suggested as a trigger for lattice distortion (further conducting to degradation). For this purpose, TR- XRD will be performed with varying pump wavelength around the electronic gap in order to disentangle the material’s electronic response to lattice heating.
DOI: 10.6084/m9.figshare.20156711
title: CTCs in CRC

description: The rows represent 188 CRC patients. The columns represent survival paramaters, clinical and pathological features, and the levels of CK20 mRNA-positive CTCs.
DOI: 10.6084/m9.figshare.20156711.v1
title: CTCs in CRC

description: The rows represent 188 CRC patients. The columns represent survival paramaters, clinical and pathological features, and the levels of CK20 mRNA-positive CTCs.
DOI: 10.17632/zfcrhgwgg8.1
title: LINF_290023300

description: ATP-binding cassette protein subfamily H - member 2 | ABCH2
Leishmania infantum (strain JPCM5)
DOI: 10.17632/v5b3s7nrnp.1
title: LINF_290023000

description: hypothetical protein - conserved
Leishmania infantum (strain JPCM5)
DOI: 10.17632/r4p4r6tjzy.1
title: LINF_290022800

description: Endomembrane protein 70
Leishmania infantum (strain JPCM5)
DOI: 10.17632/zpwkwwg5xz.3
title: Kellermann et al 2022_Preparation for denitrification at the cusp of anoxia

description: Supporting information to Kellermann et al, submitted to AEM June 2022; five separate files named supplemental item 1-5. 

Title of paper:
Preparation for denitrification and phenotypic diversification at the cusp of anoxia; a purpose for N2O reductase vis a vis multiple roles of O2 

Supplemental item 1 is a description and qualification of the glucose oxidase-catalase (GOX) approach used for the removal of residual oxygen in experimental vials before inoculation.  In supplemental item 2, we display the gas- and flow cytometry data  in the O2 spiking experiment, including the data shown in Figure 2 and 3 in the paper. In supplemental item 3, we show the gas kinetics and microscopy analyses from the N2O spiking experiment, which in the paper is summarized in Fig 4. We also show the lack of positive effect from N2O addition on Nir expression in a NosZ deficient mutant. In supplemental item 4, we describe the steps taken to estimate apparent specific growth rates in single vials and cell yield per mol electron to N-oxides. In supplemental item 5, we describe a simple experiment where nitrite reducing cultures of Paracoccus denitrificans was spiked with N2O and O2 and the subsequent rate of nitrite reduction was assessed.

Movies 1-6:
Red (mCherry-NirS expression) and green (FITC, growth) fluorescence in single cells captured by flow cytometry (Movie 1-4; O2-spiking experiment) or fluorescence microscopy and image analyses (Movie 5-6; N2O spiking experiment). Movie 1: vial 1.2; Movie 2: vial 1.3; Movie 3: vial 1.8; Movie 4: vial 1.9; Movie 5: vial 2.3 and 2.4; Movie 6: vial 2.7 and 2.11.
DOI: 10.17632/xxww7g3pxm.1
title: Aerosol iron solubility in global marine atmosphere projected by deep learning Extended Data Table 3

description: Dateset of aerosol iron (Fe) solubility projected by the Deep Learning Neutral Network (DLNN) model based on the contents of total Fe, sulfate, nitrate and oxalate in aerosol particles, the particle size and air relative humidity in the ranges of actual atmosphere worldwide reported in the literature. 

The concentration range of total Fe in global aerosols was between 0.1 ng/m3 and 86000 ng/m3 (Mahowald et al., 2018; Shalley et al., 2018). In the preparation of the dataset, the range was divided into six intervals with different increments according to the occurrence frequency of total Fe concentration in aerosols, namely, 0.1-1 ng/m3 with an increment of 0.1; 1-10 ng/m3 with an increment of 1; 10-200 ng/m3 with an increment of 10; 200-1000 ng/m3 with an increment of 100; 1000-2000 ng/m3 with an increment of 500, and 2000-86000 ng/m3 with an increment of 2000. The concentration range of sulfate and nitrate in aerosol particles was reported from 0 to 110 μg/m3 and 0 to 70 μg/m3, respectively, and their maximum concentrations were the average levels observed in haze aerosols at the city of Xi'an in China (Shen et al., 2009). Here, we set the sulfate and nitrate concentrations as 0-110 μg/m3 with an increment of 5 and 0-70 μg/m3 with an increment of 5, respectively. The concentration range of oxalate in aerosols varied from 0 to 2 μg/m3, and its maximum value was from the coastal city of Qingdao, China (Zhang et al., 2018). The size ranges of particles were divided 9-stage of ≤0.43, 0.43–0.65, 0.65–1.1, 1.1–2.1, 2.1–3.3, 3.3–4.7, 4.7–7.0, 7.0–11, and >11 μm, and the corresponding particle size was set 0.1, 0.54, 0.875, 1.6, 2.7, 4.0, 5.85, 9.0, 55.5 μm, respectively. The air relative humidity was set from 10% to 100% with an increment of 5%. 

We considered all combinations of the values of the six factors and projected the Fe solubility in aerosols in each case by our constructed and trained DNLL model. In total, we obtained 59,053,994 sets of data including the six controlling factors and the projected Fe solubility (data size about 2.5G). 

A higher resolution prediction of Fe solubility in global aerosols can be obtained by further reducing the increment of each factor. 

References
1.Mahowald, N. M. et al. Aerosol trace metal leaching and impacts on marine microorganisms. Nat. Commun. 9, 2614 (2018).
2.Shelley, R. U., Landing, W. M., Ussher, S. J., Planquette, H. & Sarthou, G. Regional trends in the fractional solubility of Fe and other metals from North Atlantic aerosols (GEOTRACES cruises GA01 and GA03) following a two-stage leach. Biogeosciences 15, 2271-2288 (2018).
3.Shen, Z. et al. Ionic composition of TSP and PM2.5 during dust storms and air pollution episodes at Xi'an, China. Atmos. Environ. 43, 2911-2918 (2009).
4.Zhang, S., Shi, J., Yao, X. & Gao H. Distribution of oxalate in atmospheric aerosols and the related influencing factors in qingdao, during winter and spring. Huan jing ke xue 39, 1512-1519 (2018).
DOI: 10.17632/5hy2sr37mm.2
title: Investigating the role of the NLRP3 inflammasome pathway in acute intestinal inflammation: use of THP-1 knockout cell lines in an advanced triple culture model (raw data)

description: The NLRP3 inflammasome plays an important role in intestinal homeostasis as well as inflammation. However, in vivo studies investigating the role of the NLRP3 inflammasome in inflammatory bowel disease (IBD) report contrasting results, leaving it unclear if the NLRP3 inflammasome augments or attenuates intestinal inflammation. To investigate the role of the NLRP3/caspase-1 pathway in a model of acute intestinal inflammation, we modified a previously established in vitro triple culture model of the healthy and inflamed intestine (Caco-2/HT29-MTX-E12/THP-1). Using THP-1 knockout cell lines, we analyzed how the NLRP3 inflammasome and its downstream enzyme caspase-1 (CASP1) affect inflammatory parameters including barrier integrity and cytotoxicity, as well as gene expression and secretion of pro-inflammatory cytokines and mucus. Furthermore, we investigated differences in inflammation-mediated cytotoxicity towards enterocyte-like (Caco-2) or goblet-like (HT29-MTX-E12) epithelial cells. As a complementary approach, inflammation-related cytotoxicity was analyzed in intestinal tissue explants from wildtype (WT) and Nlrp3-/- mice. Induction of intestinal inflammation impaired the barrier, caused cytotoxicity, and altered gene expression of pro-inflammatory cytokines and mucins in vitro, while the knockout of NLRP3 and CASP1 in THP 1 cells led to attenuation of these inflammatory parameters. The knockout of CASP1 tended to show a slightly stronger attenuating effect compared to the NLRP3 knockout model. We also found that the inflammation-mediated death of goblet-like cells is NLRP3/caspase-1 dependent. Furthermore, inflammation-related cytotoxicity was present in ileal tissue explants from WT, but not Nlrp3-/- mice. The here presented observations indicate a pro-inflammatory and adverse role of the NLRP3 inflammasome in macrophages during acute intestinal inflammation.
DOI: 10.17632/mhvg3fcgsr.3
title: Data and code for sewage reduction

description: This dataset is associated with the article "Pollution emissions and economic growth revisited: A novel model of spatial hyperbolic decomposition in sewage reduction risk management".