cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.24116571.v1
title: <b><i>Supplementary Data</i></b><b> - A morpheein equilibrium regulates catalysis in phosphoserine phosphatase SerB2 from </b><b><i>Mycobacterium tuberculosis</i></b>

description: The following files are provided as Supplementary Data to the publication: "A morpheein equilibrium regulates catalysis in phosphoserine phosphatase SerB2 from <i>Mycobacterium tuberculosis</i>"<br><br><b>Description of the files:</b>kinetics_data.xlsx : <i>raw data (absorbance triplicates) and processed source data related to the graphs of Fig 3b, 3d, 8a, 8b and Supp. Figs 2, 12a and 12b.</i>MaSerB_MALS.xlsx: <i>raw MALS data used to generate Fig 2b</i>MmSerB2_MALS.xlsx: <i>raw MALS data used to generate Fig 2c</i>MtSerB2_MALS.xlsx: <i>raw MALS data used to generate Fig 2a</i>SerB2_mono_200s.pdb: <i>coordinate file of SerB2 monomer configuration after 200ns of production in the MD simulation</i>mono_Elise.pdb: <i>coordinate file of SerB2 monomer initial configuration</i>SerB.ndx: <i>index file used in the MD simulation that specifies actions on group of atoms in the protein</i>em.mdp: <i>general molecular dynamics parameter file</i>npt_5.mdp: <i>molecular dynamics parameter file for the equilibration step npt_5 50ps 310K</i>npt_6.mdp: <i>molecular dynamics parameter file for the equilibration step npt_6 20ns 310K</i>npt_9.mdp: <i>molecular dynamics parameter file for the production step npt_9 100ns 310K</i>nvt_2.mdp: <i>molecular dynamics parameter file for the equilibration step npt_9 10ps 50K</i>nvt_3.mdp: <i>molecular dynamics parameter file for the equilibration step npt_9 20ps 150K</i>nvt_4.mdp: <i>molecular dynamics parameter file for the equilibration step npt_9 20ps 310K</i>posre_Ion_chain_Z.itp: <i>positions restraints for Mg2+ cofactor in MD simulation</i>posre_Protein_chain_A.itp: <i>positions restraints for MtSerB2 monomer main chain in MD simulation</i>topol_Ion_chain_Z.itp: <i>topology file for Mg2+ cofactor in MD simulation</i>topol_Protein_chain_A.itp: <i>topology file for MtSerB2 monomer main chain in MD simulation</i>all.top: <i>system topology file for MD simulation</i>RMSD_9b_200ns.xlsx: <i>RMSD profile of MtSerB2 monomer compared to the initial configuration during the 200ns 310K production stage</i>
DOI: 10.5281/zenodo.2585502
title: Malwa site survey : Bhopal District, Huzur Tahsīl, village finds

description: Malwa site survey : Bhopal District, Huzur Tahsīl, village finds, based on surveys based on surveys conducted by Directorate of Archaeology, Museums and Archives, Madhya Pradesh.
description: WORD documents; English translations of http://doi.org/10.5281/zenodo.2585494
DOI: 10.5281/zenodo.2585503
title: Malwa site survey : Bhopal District, Huzur Tahsīl, village finds

description: Malwa site survey : Bhopal District, Huzur Tahsīl, village finds, based on surveys based on surveys conducted by Directorate of Archaeology, Museums and Archives, Madhya Pradesh.
description: WORD documents; English translations of http://doi.org/10.5281/zenodo.2585494
DOI: 10.34740/kaggle/dsv/6449747
title: Bigbasket Customer Analytics
DOI: 10.5281/zenodo.2588228
title: Pathari पठारी (Madhya Pradesh). Cave inscription

description: Pathari पठारी (Madhya Pradesh). Cave inscription of Kumāragupta. Selected Bibliography: GAR (VS 1981/AD 1924-25) 12 Casile (2014) 245-68 Balogh (2019) 191-226
description: This extremely weathered inscription accompanies the Saptamātṛkā panel on Gyānnāth Hill in Badoh-Pathari (Vidisha District, Madhya Pradesh). The inscription was reported by M. B. Garde (Annual Report of the Archaeological Department, Gwalior State for Samvat 1980, Year 1923-24, p. 12) who mentioned that the name of viṣayeśvara mahārāja Jayatsena could be read in it along with a partial date, the 13th of a bright half-month. The area has been surveyed by Anne Casile and reported in "Changing Religious Landscapes in Gupta Times: Archaeological Evidence from the Area of Baḍoh-Paṭhāri in Central India," South Asian Studies 30 (2014): 245-268; the inscription studied and published by Dániel Balogh, "The Badoh-Pathari Saptamātṛ Panel Inscription," Indo-Iranian Journal 65, no. 3 (2019): 191-226.
DOI: 10.5281/zenodo.2588227
title: Pathari पठारी (Madhya Pradesh). Cave inscription

description: Pathari पठारी (Madhya Pradesh). Cave inscription of Kumāragupta. Selected Bibliography: GAR (VS 1981/AD 1924-25) 12 Casile (2014) 245-68 Balogh (2019) 191-226
description: This extremely weathered inscription accompanies the Saptamātṛkā panel on Gyānnāth Hill in Badoh-Pathari (Vidisha District, Madhya Pradesh). The inscription was reported by M. B. Garde (Annual Report of the Archaeological Department, Gwalior State for Samvat 1980, Year 1923-24, p. 12) who mentioned that the name of viṣayeśvara mahārāja Jayatsena could be read in it along with a partial date, the 13th of a bright half-month. The area has been surveyed by Anne Casile and reported in "Changing Religious Landscapes in Gupta Times: Archaeological Evidence from the Area of Baḍoh-Paṭhāri in Central India," South Asian Studies 30 (2014): 245-268; the inscription studied and published by Dániel Balogh, "The Badoh-Pathari Saptamātṛ Panel Inscription," Indo-Iranian Journal 65, no. 3 (2019): 191-226.
DOI: 10.5281/zenodo.8331752
title: MD simulation trajectory for Heterogenous lipid bilayer with 150mM NaCl concentration

description: Equilibrated symmetric heterogenous lipid bilayer simulation ran with Gromacs 2020.4, Force field= Charmm36m, 300ns, T=300K, composed of 152 POPC, 96 POPE, 20 POPS, 80 CHOL, 36 PSM, and 16 GM1 molecules, 92 Na+, 56 Cl- , 19348 water (TIP3P) molecules.
DOI: 10.5281/zenodo.8331751
title: MD simulation trajectory for Heterogenous lipid bilayer with 150mM NaCl concentration

description: Equilibrated symmetric heterogenous lipid bilayer simulation ran with Gromacs 2020.4, Force field= Charmm36m, 300ns, T=300K, composed of 152 POPC, 96 POPE, 20 POPS, 80 CHOL, 36 PSM, and 16 GM1 molecules, 92 Na+, 56 Cl- , 19348 water (TIP3P) molecules.
DOI: 10.5281/zenodo.8331717
title: MD simulation trajectory for Heterogenous lipid bilayer with no counter-ions

description: Equilibrated symmetric heterogenous lipid bilayer simulation ran with Gromacs 2020.4, Force field= Charmm36m, 300ns, T=300K, composed of 152 POPC, 96 POPE, 20 POPS, 80 CHOL, 36 PSM, and 16 GM1 molecules, no ions, 19606 water (TIP3P) molecules.
DOI: 10.5281/zenodo.8331718
title: MD simulation trajectory for Heterogenous lipid bilayer with no counter-ions

description: Equilibrated symmetric heterogenous lipid bilayer simulation ran with Gromacs 2020.4, Force field= Charmm36m, 300ns, T=300K, composed of 152 POPC, 96 POPE, 20 POPS, 80 CHOL, 36 PSM, and 16 GM1 molecules, no ions, 19606 water (TIP3P) molecules.
DOI: 10.5281/zenodo.7868292
title: Pure POPC bilayer MD simulations with CHARMM36 force field with GROMACS_v2019

description: 500 ns MD simulation of POPC bilayer with CHARMM36 force field at 300 K generated with GROMACS 2019 simulation engine. The system contains 100 POPC lipids per leaflet (200 in total) and 2000 TIP3P water molecules. No, NaCl in the system. This data set contains 500 ns data with 50000 frames (saving frequency is every 10 ps).
DOI: 10.5281/zenodo.7868291
title: Pure POPC bilayer MD simulations with CHARMM36 force field with GROMACS_v2019

description: 500 ns MD simulation of POPC bilayer with CHARMM36 force field at 300 K generated with GROMACS 2019 simulation engine. The system contains 100 POPC lipids per leaflet (200 in total) and 2000 TIP3P water molecules. No, NaCl in the system. This data set contains 500 ns data with 50000 frames (saving frequency is every 10 ps).
DOI: 10.15151/esrf-es-1304704998
title: 3D investigation by X-ray Nano Holo-Tomography of transition metal precursors used for the synthesis of Li-rich positive electrode materials

description: We would like to perform X-ray nano-Hollography Tomography to characterize the microstructure of the oxide precursors used to synthesize Li-rich layered oxide positive electrode materials. The oxides show secondary particles being about 10 µm in average with primary particles smaller than 40 nm (spatial resolution) for primary particles. The lithiated layered oxides are also characterized by secondary particles being about 10 µm in diameter, with primary particles up to 200 nm in diameter. The goal is to visualize the overall porosity of the spherical aggregates. They will be put in a resin that will be cut with a laser to get cylinders of approximately 100 µm high and 30-40 µm in diameter. Those will be put on a carbon pin. This preparation will allow to have enough particles cut to make a statistical analysis of the different oxide samples.
DOI: 10.15151/esrf-es-1325897165
title: In situ tomography of batteries during charge cycling

description: In situ tomography of batteries during charge cycling
DOI: 10.15151/esrf-es-1304366720
title: Exploring the colloidal structure of emulsion-based paints using nano-holotomography

description: The tempera grassa painting technique, based on emulsions of egg yolk and oil, is a key marker of the evolution of artistic practice during the Renaissance. Yet despite its significance in art history, it remains barely studied from a physico-chemical point of view. Distinctive properties may arise from the organization of the different phases (egg yolk, oil, pigment particles) at a colloidal scale. Therefore, a method allowing three-dimensional mapping and chemical identification of these systems at the nanometric scale is essential. We propose to carry out phase contrast X-ray nano-holotomography on laboratory-prepared paint samples for this purpose. Previous encouraging results were obtained on these samples and demonstrated the ability to discriminate egg yolk compounds from oil droplets thanks to the high spatial resolution allowed by synchrotron radiation and to the sensitivity of phase contrast tomography to organic compounds.
DOI: 10.15151/esrf-es-1304368652
title: Following the structural changes in a freeze-dried protein resulting from rehydration and change in temperature

description: Using SAXS/WAXS, we intend to investigate the overall structural changes in the therapeutic protein, ‘Palifermin’ when it is re-hydrated after freeze-drying to different hydration levels at a fixed temperature. In addition, we also would like to study in detail the overall structure of this protein before and after heat induced denaturation at different hydration levels as a function of temperature.
DOI: 10.15151/esrf-es-1312432025
title: RIXS characterisation of battery cathodes

description: RIXS characterisation of battery cathodes
DOI: 10.15151/esrf-es-1304130892
title: Heating at the nanoscale as a possible mechanism for radiation damage and X-ray nanopatterning

description: We propose to investigate the role of heating at the nanoscale (both in time and in space) as one of the microscopic mechanisms possibly responsible for radiation damage. We want to measure the single-crystal XRD patterns and the corresponding lattice thermal expansion as a function of the photon flux density, filling mode and sample temperature. These measurements will be compared to numerical predictions and will provide valuable information for defect engineering and X-ray nanopatterning (XNP).
DOI: 10.15151/esrf-es-1304131335
title: A multimodal analysis of early synthetic Cu-based pigments in early modern wall paintings by Cu and Cl XANES, µ-XRF, and µ-XRD

description: A study of historical wall painting cross sections suspected to contain early examples of synthetic Cu-based blue pigments is presented, employing Cu and Cl K-edge XANES alongside µ-XRF and µ-XRD. Blue verditer, a synthetic basic copper carbonate, has been identified in paintings from the 16th-18th centuries, but has not been adequately studied scientifically. These samples are highly heterogeneous, necessitating spatially resolved µ-XRF and µ-XANES to clarify the identity of pigments and understand the presence of chlorine, which may be due to intentional use of copper chloride pigments or degradation/alteration processes. Mock paintouts aged under high Cl conditions are studied to contextualise the presence of chlorine. This work improves our understanding of early modern pigment use, production, and degradation. Basic copper carbonates and chlorides are also relevant to catalyst production and geochemistry, so this research has utility beyond cultural heritage as well.
DOI: 10.15151/esrf-es-1304132089
title: Spacial distribution of arsenic speciation in sub-cellular structures of Sargassum algae by micro-XAS

description: Sargassum algae accumulate a high concentration of arsenic, posing a serious threat to pollute coastal ecosystems. The process of As accumulation, distribution and metabolization in algae cells needs to be understood in order to assess the toxicity and the environmental effects. Preliminary results indicate heterogeneous distribution of the arsenic in the cell, with high arsenic accumulation on cell walls. However, the form in which arsenic binds to the wall is not inferred from only bulk speciation. Thus, we aim to characterize the As speciation in the cell compartments of Sargassum algae, focusing on the differences in species between the cell walls and the cell internal organelles, to elucidate the mechanisms of As binding and storage. Moreover, the As speciation during the seaweed degradation will be studied by comparing samples collected from the open sea and from the stockpiled in the beach, which will make possible to assess the As potential environmental effects.
DOI: 10.15151/esrf-es-1303530385
title: Investigating the role of pore aperture sizes in controlling the methane to methanol conversion over Fe-based metal-organic frameworks

description: Fe-based metal-organic frameworks (MOFs) are promising catalytic platforms to accomplish the efficient oxidation of methane to methanol (MTM). Current artificial catalysts such as MOFs and zeolites cannot however sustain multiple MTM reaction cycles because of active site (AS) deactivation, an issue recently suggested to be due to the escape of methyl radicals from the Fe ASs by diffusion through pore apertures larger than 4.2 Å. Herein we propose a combined XAS/XRD study to investigate the evolution of the structural/electronic properties of Fe sites during the N2O-mediated MTM conversion in a series of triiron node-based MOFs exhibiting pore apertures in the 3.0–8.6 Å range. The in situ experiment targeting the Fe(II) MOF centers able to form Fe(IV)=O sites active for the MTM conversion will desirably allow us to quantify the amount of Fe(II) sites regenerated after each performed reaction cycle, rationalizing the effect played by the size of pore apertures in MOF deactivation.
DOI: 10.15151/esrf-es-1303531609
title: Strong black coral: high-energy phase contrast tomography for visualizing the internal crack stopping mechanisms of a non-mineralized coral

description: The black coral antipatharians Stichopathes sp. live in a range of habitats of extreme depths in different seas worldwide. They form coiled wires, that are poorly mineralized yet they posses a hard and extremely damage resilient chitin-based skeleton that is largely unexplored. The coral exhibits extraordinary toughness making it very difficult to break, presumably needed for life in the harsh habitat. We propose to study the relation between chitin fibers, cavities and internal architecture and forces needed to deform and fracture the coral, measured by in-situ 3 point bending on ID19, to be able to image the tension and compression sides of specimens exposed to increasing loads. With energies above 75 keV we will avoid radiation damage and directly visualize internal damage arresting structures at micrometer resolution. This will shed light on damage resistant mechanisms that evolved under environmental conditions that are very different than those found on land.
DOI: 10.15151/esrf-es-1303832826
title: In-situ observation of particle pinning during grain growth in Al-Cu alloy using a combination of PCT, DCT and Topotomography

description: In this proposal, we seek to understand at a fundamental level the interaction mechanism between grain boundaries and second-phase particles by harnessing real-time X-ray diffraction contrast tomography and topotomography at beamline 11-ID. The latter technique offers a sufficiently high spatial resolution (in order to reconstruct the grain shape and compute the local curvatures with high fidelity) and also a high temporal resolution (to follow the dynamics of grain boundaries in the presence of particles). Capturing in situ the moment that grain boundaries bypass the particles will be a major breakthrough in microstructural science, with far-reaching implications to the manufacture of fine-grained materials.
DOI: 10.15151/esrf-es-1302901636
title: Acoustic wave shaping to drive insulatior-to-metal transition in volume changing materials.

description: This proposal aims at measuring the lattice dynamics associated with acoustic wave propagation in insulating to metal nanocrystals excited by an ultra-short laser pulse. We have demonstrated that strain propagation is the pathway for ultrafast phase transformation in this material. Here we will measure the effect of pure acoustic waves, probing lattice distortion and phase transition as a function of depth below the excited surface, and along the surface.
DOI: 10.15151/esrf-es-1302902994
title: X-Ray Absorption Spectroscopy (XAS) Studies of Defective Ceria Supported Ni-Zn and Fe-Zn Catalysts

description: We like to study how the defect sites in ceria and active metal sites activate CO2 and dissociate H2. Why is bimetallic performing better than monometallic? This information is critical to understand the mechanism and why such dramatic improvement in activity was observed, and XAS studies will help us answer these questions. We will carry out a multi-edge (Ce L3, Fe, Ni, Zn) HERFD-XAS study to understand the modification of the electronic structure as a function of the sample composition, sample morphology and under in situ conditions. Particularly interesting are the 2p-4f transitions into the Ce L3 pre-edge that reveal the number of 4f electrons.
DOI: 10.15151/esrf-es-1315822091
title: Quantum Chip Characterization

description: We will employ the new set of Al lenses to focus the beam down to submicron dimensions. This focused beam will be utilized to characterize various electronic microchips designed for quantum applications, using an innovative technique known as X-ray Reflectivity tomography, which is currently under development.
DOI: 10.5517/ccdc.csd.cc2g2gjk
title: CCDC 2266488: Experimental Crystal Structure Determination

description: Related Article: Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Atsushi Okazawa, Rintaro Shimada, Akira Sakamoto, Osamu Sato|2023|J.Am.Chem.Soc.|145|19177|doi:10.1021/jacs.3c06323
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: 10.6084/m9.figshare.24117183
title: Bai et al., 12-week concurrent brisk walking and Taijiquan (Tai Chi) improve balance, flexibility, and muscular strength of Chinese older women

description: Bai et al., 12-week concurrent brisk walking and Taijiquan (Tai Chi) improve balance, flexibility, and muscular strength of Chinese older women
DOI: 10.5281/zenodo.7555524
title: TEAMx-PC22 (TEAMx pre-campaign 2022) - VAD products from KITcube Leosphere/Vaisala Windcube WLS200s-115

description: <strong>Abstract</strong> This data set was collected during the TEAMx pre-campaign in summer 2022 (TEAMx-PC22) in the Inn Valley Target Area, Austria. <strong>Data description</strong> This data set is comprised of a single NetCDF file containing select variables from the KITcube Leosphere/Vaisala Windcube WLS200s-115. This lidar performed a loop consisting of a PPI and a DBS scan. The velocity-azimuth display (VAD) algorithm was applied to each PPI, and the resulting output of just these PPIs is stored in the files. If DBS files are desired, please contact the author. The variable names and metadata structure were designed to conform as closely as possible to the E-PROFILE conventions adopted currently by MeteoSwiss. The time period is 9 June 2022, 00:00 UTC - 18 September 2022, 00:00 UTC. More details about the variables, lidar locations, scan details, as well as post-processing can be found in the NetCDF metadata.
DOI: 10.5281/zenodo.7555523
title: TEAMx-PC22 (TEAMx pre-campaign 2022) - VAD products from KITcube Leosphere/Vaisala Windcube WLS200s-115

description: <strong>Abstract</strong> This data set was collected during the TEAMx pre-campaign in summer 2022 (TEAMx-PC22) in the Inn Valley Target Area, Austria. <strong>Data description</strong> This data set is comprised of a single NetCDF file containing select variables from the KITcube Leosphere/Vaisala Windcube WLS200s-115. This lidar performed a loop consisting of a PPI and a DBS scan. The velocity-azimuth display (VAD) algorithm was applied to each PPI, and the resulting output of just these PPIs is stored in the files. If DBS files are desired, please contact the author. The variable names and metadata structure were designed to conform as closely as possible to the E-PROFILE conventions adopted currently by MeteoSwiss. The time period is 9 June 2022, 00:00 UTC - 18 September 2022, 00:00 UTC. More details about the variables, lidar locations, scan details, as well as post-processing can be found in the NetCDF metadata.
DOI: 10.5281/zenodo.7212801
title: TEAMx-PC22 (TEAMx pre-campaign 2022) - Radial velocity and coplanar-retrieved horizontal wind fields from KITcube Leosphere/Vaisala Windcube WLS200s-124 and WLS200s-159

description: <strong>Abstract</strong> This data set was collected during the TEAMx pre-campaign in summer 2022 (TEAMx-PC22) in the Inn Valley Target Area, Austria. <strong>Data description</strong> This data set is comprised of a single TAR file containing 1536 hourly NetCDF files. Within these, radial velocities from KITcube Leosphere/Vaisala Windcube WLS200s-124 and WLS200s-159 Doppler wind lidars, as well as coplanar-retrieved horizontal wind speed components in their common scanning plane are stored. The time period is 29 June 2022, 00:00 UTC - 31 August 2022, 23:58 UTC. More details about the variables, lidar locations, scan details, as well as post-processing can be found in the NetCDF metadata. The wind fields stored in the NetCDF files are also available in daily animation form under an accompanying Zenodo Video/Audio data set (DOI: 10.5281/zenodo.7212837).
DOI: 10.5281/zenodo.7212800
title: TEAMx-PC22 (TEAMx pre-campaign 2022) - Radial velocity and coplanar-retrieved horizontal wind fields from KITcube Leosphere/Vaisala Windcube WLS200s-124 and WLS200s-159

description: <strong>Abstract</strong> This data set was collected during the TEAMx pre-campaign in summer 2022 (TEAMx-PC22) in the Inn Valley Target Area, Austria. <strong>Data description</strong> This data set is comprised of a single TAR file containing 1536 hourly NetCDF files. Within these, radial velocities from KITcube Leosphere/Vaisala Windcube WLS200s-124 and WLS200s-159 Doppler wind lidars, as well as coplanar-retrieved horizontal wind speed components in their common scanning plane are stored. The time period is 29 June 2022, 00:00 UTC - 31 August 2022, 23:58 UTC. More details about the variables, lidar locations, scan details, as well as post-processing can be found in the NetCDF metadata. The wind fields stored in the NetCDF files are also available in daily animation form under an accompanying Zenodo Video/Audio data set (DOI: 10.5281/zenodo.7212837).