cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.20726392.v2
title: Incidence, risk and impact of unplanned ICU readmission on patient outcomes and resource utilisation in tertiary level ICUs in Nepal.

description: The study assesses the determinants of risk attributable to unplanned ICU readmission in four ICUs in Kathmandu, Nepal. Despite growing literature on this topic, most of the evidence on incidence, characteristics, associated risk factors and attributable outcomes of unplanned readmission to ICU are from studies performed in high-income countries. In this study, the registry-embedded eCRF reported data on case mix, severity of illness, in-ICU interventions (including organ support), ICU outcome, and readmission characteristics. Data were captured in all adult patients admitted between September 2019 and February 2021. Population and ICU encounter characteristics were compared between those with and without readmission. Independent risk factors for readmission were assessed using univariate analysis. Unplanned ICU readmission rates were adversely associated with significantly poorer outcomes, increased ICU resource utilisation. Clinical and organisational characteristics influenced risk of readmission and outcome.
DOI: 10.6084/m9.figshare.21204878
title: Data Citation 4.docx

description: Values reported by each participant of the average flake thickness from the international interlaboratory comparison, with associated uncertainties.
DOI: 10.6084/m9.figshare.21204878.v1
title: Data Citation 4.docx

description: Values reported by each participant of the average flake thickness from the international interlaboratory comparison, with associated uncertainties.
DOI: 10.6084/m9.figshare.20726392.v3
title: Incidence, risk and impact of unplanned ICU readmission on patient outcomes and resource utilisation in tertiary level ICUs in Nepal.

description: The study assesses the determinants of risk attributable to unplanned ICU readmission in four ICUs in Kathmandu, Nepal. Despite growing literature on this topic, most of the evidence on incidence, characteristics, associated risk factors and attributable outcomes of unplanned readmission to ICU are from studies performed in high-income countries. In this study, the registry-embedded eCRF reported data on case mix, severity of illness, in-ICU interventions (including organ support), ICU outcome, and readmission characteristics. Data were captured in all adult patients admitted between September 2019 and February 2021. Population and ICU encounter characteristics were compared between those with and without readmission. Independent risk factors for readmission were assessed using univariate analysis. Unplanned ICU readmission rates were adversely associated with significantly poorer outcomes, increased ICU resource utilisation. Clinical and organisational characteristics influenced risk of readmission and outcome.
DOI: 10.5281/zenodo.7110873
title: Evaluation of a wind tunnel designed to investigate the response of evaporation to changes in the incoming longwave radiation at a water surface. Part I and II

description: Data in spreadsheet format for wind tunnel evaporation experiments 2019-2022.
DOI: 10.15151/esrf-es-874802734
title: Proteins and protein/DNA/RNA complexes involved in biosynthesis, protein folding and degradation, splicing, cancer, host pathogen interacti

description: Pathogenesis and immune responses are very complex, multi-component processes. Understanding the molecular mechanisms underlying these processes is essential for their regulation and the development of new therapies. Our Life Sciences Block Allocation Group (BAG) for synchrotron research at the ESRF includes groups from Georg-August University of Göttingen (Germany), Helmholtz Centre for Infection Research Structural Biology, Braunschweig (Germany), Rudolf Virchow Center for Biomedical Research, Würzburg (Germany), University of Bielefeld (Germany), Hannover Medical School (Germany) and University of the Western Cape, Cape Town (South Africa). The research of our BAG is focused on the structural, mechanistic, and functional studies of a broad range of medically relevant biological systems, with an aim to develop new therapies in the areas of emerging infections, antimicrobial resistance, chronic inflammatory conditions, and oncogenesis.
DOI: 10.15151/esrf-es-941025973
title: Optimization of data collection on thin films samples

description: Thin film samples need data collection in Grazing incidence geometry. In this experiment we will test samples consisting in thin films deposited on various substrate and optimize grazing angle.
DOI: 10.15151/esrf-es-896696151
title: Millisecond Rapid Mixing Stopped-Flow BioSAXS Study Comparing the mRNA and Ribonucleoprotein Loading Mechanism in BioNTech/Pfizer and Modern

description: The interaction kinetics of lipid nanoparticle (LNP) with its payloads such as proteins and mRNAs controls product stability, loading and release efficiency, as well as efficacy after administered in the biological system. We still have very limited understanding of interactions between charged LNPs and the gene-editing therapeutic candidates such as mRNAs and RNPs. The aim of the proposal is to investigate the structural dynamics of LNPs upon mRNAs and ribonucleoprotein (RNPs) loading on a millisecond time scale using the rapid mixing stopped-flow BioSAXS facility at the ID02 beamline. Steady state SAXS experiment has shown that the ionisable ALC-0315 lipid can form lyotropic liquid crystalline cubic and hexagonal mesophases which are responsive to pH. We will investigate how model mRNAs and RNPs drive nanostructural changes of cationic LNPs, including the BioNTech/Pfizer COVID-19 Vaccine LNPs (ALC-0315 and ALC-0159), and the Moderna COVID-19 Vaccine LNPs (SM-102 and PEG-DMG).
DOI: 10.15151/esrf-es-934867651
title: Unveiling the role of chitin arrangement and inorganic additives in scorpion’s stinger

description: For predating and defence, scorpions largely rely on their sharp stingers to inject venom, subjecting these stingers to extreme mechanical loads. In contrast to other arthropods, e.g. crustaceans, who employ mineral for cuticle hardening, spiders and scorpions (class Arachnida) fabricate hard and sharp parts entirely without mineral. Alternatively, they often use locally elevated levels of metal ions such as Zn and Mn, as they are also found in scorpion stingers. A recent experiment at BM05, however, showed strong variations of metal ion type and distribution, both between species and in different locations of the stinger, suggesting substantial variation of strategies or even metal ion functionalites different from just mechanics. We wish to follow up by doing XRF and XRD on slices of stingers from different species to get insight into the structure, composition and functionality of scorpion stingers, a fascinating, but not fully explored type of biological tissue.
DOI: 10.15151/esrf-es-941275414
title: Probing the SEI on Si anodes using XRR

description: Operando XRR is used to probe in real time the formation of the SEI on model Si surfaces, thus providing valuable insights on the formation and evolution over the first few cycles of this interfacial layer.
DOI: 10.15151/esrf-es-896412370
title: Grain-scale mechanical behavior in an innovative high-entropy shape memory alloy: in-situ martensitic transformation study

description: High entropy (HE) alloys are developing these last years due to their interesting mechanical properties. They are composed of at least five chemical elements. On another hand, shape memory alloys (SMA) exhibit specific superelastic behavior when submitted to mechanical loading due to a stress-induced martensitic transformation. New alloys combining HE and SMA effects have been developed: their mechanical behavior has to be determined at the grain scale to serve as further finite element modeling input data. So the aim of this proposal is to study the martensitic transformation of these alloys during an in-situ tensile test.
DOI: 10.15151/esrf-es-896414760
title: Dynamical processes in out-of-equilibrium materials at extreme conditions

description: The principle aim of this project is to perform new ground breaking experiments in glass formers at extreme conditions and in a previously unexplored dynamical range by using X-ray Photon Correlation Spectroscopy (XPCS) at high energy and in combination with in-situ high pressure and high temperature devices. This takes benefits from the current EBS upgrade of ESRF which has revolutionized the XPCS technique thanks to a 100 times higher coherent flux with the extension into hard x-rays up to 25 keV. The knowledge of the relaxation processes occurring in glass formers and their evolution under applied constraints like pressure and temperature is important not only from the theoretical point of view, but also for technological applications as it may provide important receipes for improving their stability and properties during processing and operation. The extension of XPCS to studies at extreme conditions will be of interest of many scientist working in different fields.
DOI: 10.15151/esrf-es-896412963
title: Understanding nanoscale cobalt biogeochemical cycling: A step towards minimizing the environmental cost of a critical battery metal in surfa

description: We aim to characterise the dispersion and speciation of cobalt (Co) in rocks and regolith samples around relatively undisturbed natural anomalies. Cobalt cycling is well-studied in only a few environments such as in marine (Mazzotta et al., 2021), and lateritic (Newsome et al., 2020) but poorly studied in surface environments. Currently, cobalt is obtained primarily from mine wastes and tailings piles (Dehaine et al., 2021) – meaning humanity is becoming increasingly reliant on mine waste processing as the demand for Co in batteries for electric cars and other applications surges. However, soluble Co is toxic in high concentrations to a range of biota. We aim to produce a model of the controls on Co mobility and toxicity in the regolith. This natural analogue study aims to improve our ability to predict the long-term fate of Co introduced into the environment because of expanding anthropogenic uses, along with managing the fate of resource-grade Co in mining waste piles.
DOI: 10.15151/esrf-es-879991262
title: Thermal cycling of a fully operable HgCdTe IR sensor using FFDXM

description: We propose to study the effect of multiple thermal cycling on the structure of the HgCdTe pixels using DFXM and micro-Laue experiments. In this follow-up experiment, we would like to statistically investigate the strain and orientation fluctuations in hundreds of pixels over multiple temperature cycles using DFXM, and correlate the strain states to the crystallographic orientation of the corresponding In bumps using micro-Laue experiment on the exact same sensor.
DOI: 10.15151/esrf-es-896144732
title: Temperature cycling rejuvenation effect in La-Ni-Al metallic glass by anomalous x-ray scattering

description: In this proposal, we would like to carry out anomalous x-ray scattering (AXS) experiments on La-Ni-Al metallic glasses (MG) to obtain the relationship between the rejuvenation effect by a temperature cycling and the changes in the local atomic structures. Our recent AXS experiments reveal that small but distinct structural changes were observed by the rejuvenation effect with a temperature cycling even in the first neighboring peaks in a Gd65Co35 MG. Concerning the present MG samples, Ketov et al. [1] predicted the presence of such an effect in the context of structural and elastic heterogeneities by the cryogenic rejuvenation. We expect to clarify that the structural changes occur universally in MGs by the rejuvenation effect, although depending on the extent of structural and/or elastic heterogeneity in MGs.
DOI: 10.15151/esrf-es-895886086
title: Tuning the Invar effect in Fe-based bulk metallic glasses by pressure-induced polyamorphism

description: The Invar effect, observed in ferromagnetic bulk metallic glasses (BMGs), cannot be explained by existing theories because the BMGs lack the crystalline structure. High-pressure high-temperature Extended X-Ray Absorption Fine Structure (EXAFS) experiments will reveal whether the Invar effect in amorphous materials is also accompanied by a spin-volume correlation. It will shed light on the pressure-induced atomic rearrangement and why the Invar effect is universal in BMGs but rare in crystalline materials. Furthermore, it is possible via the Invar effect to determine the pressure-dependence of the Curie temperature and to quantify the magnetic contribution to thermal expansion.
DOI: 10.15151/esrf-es-895887601
title: Wavelength-dispersive X-ray fluorescence spectroscopy of rare-earth elements in extraterrestrial material and deep-Earth diamonds enabled by

description: The aim of this proposal is to investigate the application of highly-curved HAPG analyzer crystals in WD-XRF spectroscopy for the simultaneous analysis of lanthanides in unique extraterrestrial materials and explore its 3D voxel scanning capabilities at low excitation energies. For this a novel analysis technique is proposed to obtain non-destructive, selective volume information of rare earth elements (REEs) in µm-sized analogues of coarse grain asteroid samples in preparation for the initial analysis of materials from asteroid sample return missions. The combination of cylindrical HAPG optics with ultra-high curvature having a mm-sized working distance is expected to provide higher throughput and collimation as compared to high energy resolution fluorescence detection (HERFD) spectroscopy.
DOI: 10.15151/esrf-es-895890025
title: In situ XAS on self-assembled Ni-Cu co-catalytic sites on TiO2 for photocatalytic H2 evolution

description: We plan to investigate by in situ XAS a photocatalyst for H2 evolution composed, in the as-formed state, of an amorphous sputtered NiCu thin co-catalyst film on a mesoporous TiO2 layer (Fig. 1a). We propose that the active catalytic sites for H2 evolution are formed in situ by (i) dissolution of the NiCu thin film in the dark in the aqueous reaction phase, followed by (ii) Ni and Cu ions re-deposition on TiO2 upon UV illumination. The self-assembled NiCu sites provide efficient and stable photocatalytic H2 evolution. In situ XAS will allow to understand the mechanism of self-assembly of this photocatalytic system and the nature of the active sites for H2 evolution.
DOI: 10.15151/esrf-es-895891185
title: Elemental magnetic moments and magnetic order in the Fe5GeTe2 van der Waals magnet doped with cobalt

description: Fe5GeTe2 is one of the van der Waals ferromagnets with the highest Curie temperature. Its doping with Co is known to induce magnetic easy-axis/easy-plane and ferromagnetic/antiferromagnetic transitions. So far, only total magnetization measurements have been reported. Here, we propose to use X-ray magnetic circular dichroism (XMCD) and X-ray magnetic linear dichroism (XMLD) to determine the elemental magnetic moments and clarify the local magnetic order in (Fe1-xCox)5GeTe2 thin films with various compositions.
DOI: 10.15151/esrf-es-928638716
title: High-resolution 3D-CXDI measurements at high radiation dose

description: Tomographic Coherent X-ray Diffraction Imaging (3D-CXDI) test measurements on various samples at high beam flux to evaluate the effect of radiation damage on the resolution and reliability of the reconstructions
DOI: 10.15151/esrf-es-895640979
title: Understanding catalytic intermediates of biomimetic Fe(II) Metal-Organic Frameworks that selectively oxidize methane under mild conditions

description: Fe-active sites in Metal Organic Frameworks (MOFs) are emerging as promising candidates for selective oxidation of methane to methanol (MTM), mimicking the unique selectivity of Fe-enzymes. Herein, we propose a combined XAS/XRD investigation for targeting Fe(II) sites in three novel biomimetic MOFs, capable to form Fe(IV)=O species active towards MTM oxidation in mild conditions using O2 as oxidant and RT, making them a rare example for MTM by O2. Experimental evaluation of the catalytic path is critical to understand the reactivity, to this aim, we propose this in situ experiment targeting Fe(II) sites during MTM oxidation with the plus of performing the characterization of the elusive Fe(IV)=O intermediate, stable in these materials when kept at 150 K, making possible its detection with spectroscopic methods. The resulting electronic/structural insights on Fe active sites and reactive intermediates are expected to unlock unprecedented spectroscopic details and structural information.
DOI: 10.15151/esrf-es-895642520
title: Next-generation DFXM
DOI: 10.5281/zenodo.6976888
title: Rapid pathogen identification in aqueous humor samples by combining Fc-MBL@Fe3O4 enrichment and MALDI-TOF MS profiling

description: Prompt clinical diagnosis and antimicrobial therapy are key to managing infective endophthalmitis. The small volume of aqueous humor, low bacterial counts, and empirical medication by physicians make existing diagnostic methods time-consuming and imprecise. Here, we investigated the feasibility of combining Fc-MBL@Fe3O4 enrichment with matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) profiling to identify pathogens in aqueous humor. Aqueous humor aspirated from freshly enucleated porcine eyes was inoculated with different inocula of <em>Staphylococcus aureus</em> (<em>S. aureus</em>), <em>Staphylococcus </em><em>epidermidis</em> (<em>S. epidermidis</em>), and <em>Klebsiella pneumoniae</em> (<em>K. pneumoniae</em>). We performed identification directly in aqueous humor samples and after short-term culture of micro-LB broth. Aqueous humor endophthalmitis samples were enriched with Fc-MBL@Fe3O4 and analyzed with MALDI-TOF MS. The identification time and minimum bacterial concentration required for identification were determined. The enrichment efficiency of Fc-MBL@Fe3O4 for different bacteria was &gt; (87.5±5.0)%. The objects of direct identification include live bacteria and bacteria treated with antibiotics, which can be completed within 1.5 hours. The minimum number of bacteria needed for positive identification was 2.20×10<sup>6 </sup>CFU. For micro-LB broth culture, the identification of bacteria can be completed within 6.5-9.5 h for aqueous humor samples with an initial bacterial count of tens to hundreds.
DOI: 10.5281/zenodo.6976889
title: Rapid pathogen identification in aqueous humor samples by combining Fc-MBL@Fe3O4 enrichment and MALDI-TOF MS profiling

description: Prompt clinical diagnosis and antimicrobial therapy are key to managing infective endophthalmitis. The small volume of aqueous humor, low bacterial counts, and empirical medication by physicians make existing diagnostic methods time-consuming and imprecise. Here, we investigated the feasibility of combining Fc-MBL@Fe3O4 enrichment with matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) profiling to identify pathogens in aqueous humor. Aqueous humor aspirated from freshly enucleated porcine eyes was inoculated with different inocula of <em>Staphylococcus aureus</em> (<em>S. aureus</em>), <em>Staphylococcus </em><em>epidermidis</em> (<em>S. epidermidis</em>), and <em>Klebsiella pneumoniae</em> (<em>K. pneumoniae</em>). We performed identification directly in aqueous humor samples and after short-term culture of micro-LB broth. Aqueous humor endophthalmitis samples were enriched with Fc-MBL@Fe3O4 and analyzed with MALDI-TOF MS. The identification time and minimum bacterial concentration required for identification were determined. The enrichment efficiency of Fc-MBL@Fe3O4 for different bacteria was &gt; (87.5±5.0)%. The objects of direct identification include live bacteria and bacteria treated with antibiotics, which can be completed within 1.5 hours. The minimum number of bacteria needed for positive identification was 2.20×10<sup>6 </sup>CFU. For micro-LB broth culture, the identification of bacteria can be completed within 6.5-9.5 h for aqueous humor samples with an initial bacterial count of tens to hundreds.
DOI: 10.5281/zenodo.7112446
title: Rapid pathogen identification in aqueous humor samples by combining Fc-MBL@Fe3O4 enrichment and MALDI-TOF MS profiling

description: Prompt clinical diagnosis and antimicrobial therapy are key to managing infective endophthalmitis. The small volume of aqueous humor, low bacterial counts, and empirical medication by physicians make existing diagnostic methods time-consuming and imprecise. Here, we investigated the feasibility of combining Fc-MBL@Fe3O4 enrichment with matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) profiling to identify pathogens in aqueous humor. Aqueous humor aspirated from freshly enucleated porcine eyes was inoculated with different inocula of <em>Staphylococcus aureus</em> (<em>S. aureus</em>), <em>Staphylococcus </em><em>epidermidis</em> (<em>S. epidermidis</em>), and <em>Klebsiella pneumoniae</em> (<em>K. pneumoniae</em>). We performed identification directly in aqueous humor samples and after short-term culture of micro-LB broth. Aqueous humor endophthalmitis samples were enriched with Fc-MBL@Fe3O4 and analyzed with MALDI-TOF MS. The identification time and minimum bacterial concentration required for identification were determined. The enrichment efficiency of Fc-MBL@Fe3O4 for different bacteria was &gt; (87.5±5.0)%. The objects of direct identification include live bacteria and bacteria treated with antibiotics, which can be completed within 1.5 hours. The minimum number of bacteria needed for positive identification was 2.20×10<sup>6 </sup>CFU. For micro-LB broth culture, the identification of bacteria can be completed within 6.5-9.5 h for aqueous humor samples with an initial bacterial count of tens to hundreds.
DOI: 10.5517/ccdc.csd.cc20r2kf
title: CCDC 1869224: Experimental Crystal Structure Determination

description: Related Article: Tomoyuki Mochida, Yi Qiu, Ryo Sumitani, Hironori Kimata, Yoshitomo Furushima|2022|Inorg.Chem.|61|14368|doi:10.1021/acs.inorgchem.2c02147
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc20r2lg
title: CCDC 1869225: Experimental Crystal Structure Determination

description: Related Article: Tomoyuki Mochida, Yi Qiu, Ryo Sumitani, Hironori Kimata, Yoshitomo Furushima|2022|Inorg.Chem.|61|14368|doi:10.1021/acs.inorgchem.2c02147
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21jzbx
title: CCDC 1893149: Experimental Crystal Structure Determination

description: Related Article: Tomoyuki Mochida, Yi Qiu, Ryo Sumitani, Hironori Kimata, Yoshitomo Furushima|2022|Inorg.Chem.|61|14368|doi:10.1021/acs.inorgchem.2c02147
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.