cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2bd867
title: CCDC 2156738: Experimental Crystal Structure Determination

description: Related Article: Benduan Cheng, Feng Yang, Jichuan Zhang, Linan Zhang, Pinxu Zhao, Qiuhan Lin|2023|Cryst.Growth Des.|23|1466|doi:10.1021/acs.cgd.2c01068
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.cc2bw55l
title: CCDC 2171059: Experimental Crystal Structure Determination

description: Related Article: Miriam Calabrese, Andrea Pizzi, Andrea Daolio, Maurizio Ursini, Antonio Frontera, Nicola Demitri, Carsten Lenczyk, Jakub Wojciechowski, Giuseppe Resnati|2023|Cryst.Growth Des.|23|1898|doi:10.1021/acs.cgd.2c01386
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.cc2bw5br
title: CCDC 2171064: Experimental Crystal Structure Determination

description: Related Article: Miriam Calabrese, Andrea Pizzi, Andrea Daolio, Maurizio Ursini, Antonio Frontera, Nicola Demitri, Carsten Lenczyk, Jakub Wojciechowski, Giuseppe Resnati|2023|Cryst.Growth Des.|23|1898|doi:10.1021/acs.cgd.2c01386
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.cc2bzpst
title: CCDC 2174457: Experimental Crystal Structure Determination

description: Related Article: Miriam Calabrese, Andrea Pizzi, Andrea Daolio, Maurizio Ursini, Antonio Frontera, Nicola Demitri, Carsten Lenczyk, Jakub Wojciechowski, Giuseppe Resnati|2023|Cryst.Growth Des.|23|1898|doi:10.1021/acs.cgd.2c01386
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.22153643
title: TOF-SIMS (Michellod et al. 2023)

description: PFA-fixed Olavius algarvensis specimens were embedded in paraffin and cut into 4 µm thick sections. The sections were de-waxed, wrap in aluminium foil and stored in a dessicator until TOF-SIMS analysis. SIMS data were acquired on an IONTOF TOF-SIMS 5 instrument (IONTOF GmbH) using a 25 keV Bi3+ LMIG analytical beam in positive mode. To obtain high-resolution mass spectra, high current bunch mode was used with a beam current of ~1 pA. The analytical area was typically 100 µm2. Secondary ion maps were collected using the Bi3+ LMIG in burst alignment mode for greater lateral resolving power (raster size: 512 x 512, FoV 210 x 210). The samples were also sputter pre-cleaned using a 5 keV Ar1000+ cluster ion beam. We analyzed standards to determine the most abundant ions produced by each sterol: cholesterol ([M-H2O+H]+ C27H45, at <em>m/z</em> 369.38; [M-H]- C27H45O, at <em>m/z</em> 385.34; [M-H+O]- C27H45O2, at <em>m/z</em> 401.35) and sitosterol ([M-H2O+H]+ C29H49, at <em>m/z</em> 397.47; [M-CH3O]- C28H47, at <em>m/z</em> 383.37; [M-H]- C29H49O, at <em>m/z</em> 413.45).
DOI: 10.6084/m9.figshare.22153643.v1
title: TOF-SIMS (Michellod et al. 2023)

description: PFA-fixed Olavius algarvensis specimens were embedded in paraffin and cut into 4 µm thick sections. The sections were de-waxed, wrap in aluminium foil and stored in a dessicator until TOF-SIMS analysis. SIMS data were acquired on an IONTOF TOF-SIMS 5 instrument (IONTOF GmbH) using a 25 keV Bi3+ LMIG analytical beam in positive mode. To obtain high-resolution mass spectra, high current bunch mode was used with a beam current of ~1 pA. The analytical area was typically 100 µm2. Secondary ion maps were collected using the Bi3+ LMIG in burst alignment mode for greater lateral resolving power (raster size: 512 x 512, FoV 210 x 210). The samples were also sputter pre-cleaned using a 5 keV Ar1000+ cluster ion beam. We analyzed standards to determine the most abundant ions produced by each sterol: cholesterol ([M-H2O+H]+ C27H45, at <em>m/z</em> 369.38; [M-H]- C27H45O, at <em>m/z</em> 385.34; [M-H+O]- C27H45O2, at <em>m/z</em> 401.35) and sitosterol ([M-H2O+H]+ C29H49, at <em>m/z</em> 397.47; [M-CH3O]- C28H47, at <em>m/z</em> 383.37; [M-H]- C29H49O, at <em>m/z</em> 413.45).
DOI: 10.5281/zenodo.7691167
title: PES_An-O-Films-ice

description: The interaction of thin films of different actinide oxides with adsorbed water ice was studied by ultraviolet and X-ray photoelectron spectroscopy (UPS and XPS, respectively). <br> The studies address radiation enhanced reactions, occurring at the actinide oxide surfaces in contact with an aqueous phase under UV-irradiation. This reaction was observed for PuO<sub>2</sub> in 2010 and then extended to other actinide oxide surfaces (NpO<sub>2</sub>, UO<sub>3</sub>, UPuO<sub>2</sub>, UThO<sub>2</sub>). The thin films were produced by reactive sputter deposition from metal targets in an Ar/O<sub>2</sub> plasma. Water was condensed as a thick ice overlayer on the surface at low temperature. Subsequent warming led to desorption of the ice and a reduction of the uppermost surface under irradiation by UV-light (from HeI and HeII radiation used for UPS). The observed surface reduction for the materials was tentatively explained as a photoactivated reaction of the surface with the surrounding water phase. This collection comprises of these datasets:<br> – UPuO<sub>2</sub> reduction with water ice (Ice on U-Pu Oxide Films)<br> – NpO<sub>2</sub> reduction with water ice (Ice on Np Oxide Films)<br> – UO<sub>3</sub> reduction with water ice (Ice on UO<sub>2</sub> and UO<sub>3</sub> Oxide Films)<br> – UThO<sub>2</sub> reduction with water ice (Ice on U-Th Oxide Films)<br> In each dataset, you will find a Lab Book together with the spectra data stored in the VAMAS format. This is a universal form used by many commercial data analysis programs such as CasaXPS. Description of the VAMAS format can be found in the internet. See e.g. https://github.com/Yohko/importtool/blob/master/Igor%20Procedures/import%20tool/import_VAMAS.ipf Part of the data sets was used for the following publications:<br> P. Cakir, R. Eloirdi, F. Huber, R.J.M. Konings, T. Gouder, Surface reduction of neptunium dioxide and uranium mixed oxides with plutonium and thorium by photocatalytic reaction with ice, Journal of Physical Chemistry C, 119 (2015) 1330-1337. T. Gouder, A.B. Shick, F. Huber, Surface interaction of PuO2, UO2+x and UO3 with water ice, Topics in Catalysis, 56 (2013) 1112-1120.
DOI: 10.5281/zenodo.7691166
title: PES_An-O-Films-ice

description: The interaction of thin films of different actinide oxides with adsorbed water ice was studied by ultraviolet and X-ray photoelectron spectroscopy (UPS and XPS, respectively). <br> The studies address radiation enhanced reactions, occurring at the actinide oxide surfaces in contact with an aqueous phase under UV-irradiation. This reaction was observed for PuO<sub>2</sub> in 2010 and then extended to other actinide oxide surfaces (NpO<sub>2</sub>, UO<sub>3</sub>, UPuO<sub>2</sub>, UThO<sub>2</sub>). The thin films were produced by reactive sputter deposition from metal targets in an Ar/O<sub>2</sub> plasma. Water was condensed as a thick ice overlayer on the surface at low temperature. Subsequent warming led to desorption of the ice and a reduction of the uppermost surface under irradiation by UV-light (from HeI and HeII radiation used for UPS). The observed surface reduction for the materials was tentatively explained as a photoactivated reaction of the surface with the surrounding water phase. This collection comprises of these datasets:<br> – UPuO<sub>2</sub> reduction with water ice (Ice on U-Pu Oxide Films)<br> – NpO<sub>2</sub> reduction with water ice (Ice on Np Oxide Films)<br> – UO<sub>3</sub> reduction with water ice (Ice on UO<sub>2</sub> and UO<sub>3</sub> Oxide Films)<br> – UThO<sub>2</sub> reduction with water ice (Ice on U-Th Oxide Films)<br> In each dataset, you will find a Lab Book together with the spectra data stored in the VAMAS format. This is a universal form used by many commercial data analysis programs such as CasaXPS. Description of the VAMAS format can be found in the internet. See e.g. https://github.com/Yohko/importtool/blob/master/Igor%20Procedures/import%20tool/import_VAMAS.ipf Part of the data sets was used for the following publications:<br> P. Cakir, R. Eloirdi, F. Huber, R.J.M. Konings, T. Gouder, Surface reduction of neptunium dioxide and uranium mixed oxides with plutonium and thorium by photocatalytic reaction with ice, Journal of Physical Chemistry C, 119 (2015) 1330-1337. T. Gouder, A.B. Shick, F. Huber, Surface interaction of PuO2, UO2+x and UO3 with water ice, Topics in Catalysis, 56 (2013) 1112-1120.
DOI: 10.5281/zenodo.6341547
title: Data file for Augoyard et al.'s article, "Do cortical bone and dentine covary in recent humans? Testing the influence of age, sex, and origin on the amount of tissues"

description: The following dataset is related to Augoyard et al.'s article: <em>Brief communication: Do cortical bone and dentine covary in recent humans? Testing the influence of age, sex, and origin on the amount of tissues</em>, submitted in march 2022 to <em>American Journal of Biological Anthropology</em>.
DOI: 10.5281/zenodo.7052437
title: Data file for Augoyard et al.'s article, "Evaluation of age, sex, and ancestry-related variation in cortical bone and dentine volumes in modern humans and Neandertals"

description: The following dataset is related to Augoyard et al.'s article: <em>Evaluation of age, sex, and ancestry-related variation in cortical bone and dentine volumes in modern humans and Neandertals</em>, submitted in september 2022 to the <em>Journal of Archaeological Sciences</em>.
DOI: 10.25345/c5jd4q019
title: MassIVE MSV000091393 - Dataset Creation for biosynthetic intermediates
title: Raw mass data of SMs from Trichoderma hypoxylon deletion mutants.
DOI: 10.6084/m9.figshare.22199899
title: Sterol profiles (Michellod et al. 2023)

description: We analyzed the sterol content of seven species of gutless oligochaetes, belonging to the Olavius and Inanidrilus genera, as well as three species of gut-bearing annelids: <em>Capitella teleta</em>, <em>Tubifex tubifex</em> and <em>Eisenia andrei.</em> <strong>Metabolite extraction. </strong>Metabolites were extracted from the worms using the following method for metabolite profiling: Tissues from MeOH fixed worms were transferred to 2 mL screwcap tubes containing a mix of silica beads (Sigmund Linder). The residual methanol was added to the screw cap tube. The tubes were spiked with 100 µL 5α-cholestane (1 mM) and 40 µL ribitol (0.2 mg mL-1). 0.5 mL pre-cooled extraction solution (ACN:MeOH:water (v:v:v) 2:2:1) was added to each tube. Tissues were disrupted by bead beating for 2 cycles of 40 sec (4 m sec-1). The tissues were pelleted by centrifugation (9,600 x g, 2 min), and the supernatants transferred to new tubes. The pellets were extracted one more time with 1.5 mL of extraction solution. The supernatants were combined and evaporated to dryness in a vacuum concentrator without heating (approximately 1.5 h). The obtained aliquots were stored at -20°C until metabolite derivatization. <strong>Derivatization. </strong>Metabolite derivatization was performed by adding 80 µL methoxyamine hydrochloride (MeOX) dissolved in pyridine (20 mg mL-1) to the dried pellet and incubating for 90 min at 37°C using a thermomixer (BioShake iQ, Analytik Jena) under constant rotation at 1350 rpm. Following the addition of 100 µL N,O-Bis(trimethylsilyl)trifluoroacetamide (BSTFA), each extract was vortexed, and incubated for another 30 min at 37°C on a thermomixer under constant rotation at 1350 rpm. After a short centrifugation, 100 µL of the supernatant was transferred to a GC-MS vial (Insert G27, sping S27 and Mikor-KH-Vial G1; Chromatographic Service) for GC-MS data acquisition. <strong>Data acquisition.</strong> The analysis of all metabolomic samples was conducted on a 7890B GC system (Agilent Technologies) coupled to a 5977A single quadrupole mass selective detector (Agilent Technologies). The gas chromatograph was equipped with a DB-5 ms column (30 m × 0.25 mm, film thickness 0.25 µm; including 10 m DuraGuard column, Agilent Technologies) and a GC inlet liner (ultra inert, splitless, single taper, glass wool, Agilent). Helium was used as gas carrier at a constant flow (0.8 mL min-1). An Agilent 7693 autosampler injected 1 µL of derivatized sample in splitless mode. The injector temperature was set at 290°C. The temperature program started at 60°C for 2 min, then increased to 300°C at 10°C min-1, and held at 325°C for 7 min. Mass spectra were acquired in electron ionization mode at 70 eV across the mass range of 50–600 <em>m/z</em> and a scan rate of 2 scans sec-1. The retention time was locked using a standard mixture of fatty acid methyl esters (Sigma-Aldrich). For more details please refer to Michellod et al. 2023.
DOI: 10.6084/m9.figshare.22199899.v1
title: Sterol profiles (Michellod et al. 2023)

description: We analyzed the sterol content of seven species of gutless oligochaetes, belonging to the Olavius and Inanidrilus genera, as well as three species of gut-bearing annelids: <em>Capitella teleta</em>, <em>Tubifex tubifex</em> and <em>Eisenia andrei.</em> <strong>Metabolite extraction. </strong>Metabolites were extracted from the worms using the following method for metabolite profiling: Tissues from MeOH fixed worms were transferred to 2 mL screwcap tubes containing a mix of silica beads (Sigmund Linder). The residual methanol was added to the screw cap tube. The tubes were spiked with 100 µL 5α-cholestane (1 mM) and 40 µL ribitol (0.2 mg mL-1). 0.5 mL pre-cooled extraction solution (ACN:MeOH:water (v:v:v) 2:2:1) was added to each tube. Tissues were disrupted by bead beating for 2 cycles of 40 sec (4 m sec-1). The tissues were pelleted by centrifugation (9,600 x g, 2 min), and the supernatants transferred to new tubes. The pellets were extracted one more time with 1.5 mL of extraction solution. The supernatants were combined and evaporated to dryness in a vacuum concentrator without heating (approximately 1.5 h). The obtained aliquots were stored at -20°C until metabolite derivatization. <strong>Derivatization. </strong>Metabolite derivatization was performed by adding 80 µL methoxyamine hydrochloride (MeOX) dissolved in pyridine (20 mg mL-1) to the dried pellet and incubating for 90 min at 37°C using a thermomixer (BioShake iQ, Analytik Jena) under constant rotation at 1350 rpm. Following the addition of 100 µL N,O-Bis(trimethylsilyl)trifluoroacetamide (BSTFA), each extract was vortexed, and incubated for another 30 min at 37°C on a thermomixer under constant rotation at 1350 rpm. After a short centrifugation, 100 µL of the supernatant was transferred to a GC-MS vial (Insert G27, sping S27 and Mikor-KH-Vial G1; Chromatographic Service) for GC-MS data acquisition. <strong>Data acquisition.</strong> The analysis of all metabolomic samples was conducted on a 7890B GC system (Agilent Technologies) coupled to a 5977A single quadrupole mass selective detector (Agilent Technologies). The gas chromatograph was equipped with a DB-5 ms column (30 m × 0.25 mm, film thickness 0.25 µm; including 10 m DuraGuard column, Agilent Technologies) and a GC inlet liner (ultra inert, splitless, single taper, glass wool, Agilent). Helium was used as gas carrier at a constant flow (0.8 mL min-1). An Agilent 7693 autosampler injected 1 µL of derivatized sample in splitless mode. The injector temperature was set at 290°C. The temperature program started at 60°C for 2 min, then increased to 300°C at 10°C min-1, and held at 325°C for 7 min. Mass spectra were acquired in electron ionization mode at 70 eV across the mass range of 50–600 <em>m/z</em> and a scan rate of 2 scans sec-1. The retention time was locked using a standard mixture of fatty acid methyl esters (Sigma-Aldrich). For more details please refer to Michellod et al. 2023.
DOI: 10.5281/zenodo.7691189
title: The D5 map of the super D5 emitter in eastern China

description: The D5 map of the super D5 emitter in eastern China, which can be run and viewed via Google Earth or ArcGIS Earth.
DOI: 10.5281/zenodo.7691188
title: The D5 map of the super D5 emitter in eastern China

description: The D5 map of the super D5 emitter in eastern China, which can be run and viewed via Google Earth or ArcGIS Earth.
DOI: 10.15151/esrf-es-1077925454
title: Fundamental and Applied Aspects of Radiation Damage

description: The Radiation Damage BAG investigates the fundamental mechanisms of radiation damage. It develops best practice data collection protocols to minimise radiation damage derived artefacts. It develops metrics and methods to track and quantify both global and local radiation damage.
DOI: 10.5281/zenodo.5069797
title: Microclimate data of Belgian Aelmoeseneie forest in November/December 2020

description: Microclimate data of Aelmoeseneie forest (Gontrode, Belgium) from two data loggers and open field climate data for one month. This data was used in an MDPI publication.
DOI: 10.5281/zenodo.5069798
title: Microclimate data of Belgian Aelmoeseneie forest in November/December 2020

description: Microclimate data of Aelmoeseneie forest (Gontrode, Belgium) from two data loggers and open field climate data for one month. This data was used in an MDPI publication.
DOI: 10.5519/qd.h4nylxab
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (454345 records)
DOI: 10.17632/hprf33swxy.1
title: Enhanced risk of osteoporotic fracture in patients with sarcopenia

description: Metadata for research article 'Enhanced risk of osteoporotic fracture in patients with sarcopenia: A national population-based study in Taiwan.'
DOI: 10.17632/bjzytbrj58.1
title: Research Data

description: The present research aims to propose a simple and accurate technique for the analysis of Rifaximin in the presence of its stress degradation products and analysis of degradation products by LC-MS/MS analysis. Rifaximin was submitted to forced degradation under acid hydrolysis condition as prescribed by the ICH.The active Rifaximin was complementary provided by Hilton Pharma Pvt Ltd, and the extract was prepared by firstly treated with HCl and heated about 4 to 8 hours. The filtrate was collected and separated using dichloromethane followed by evaporation in rotary evaporator to obtain a solid crude extract which was then stored under refrigeration at -800C. Liquid chromatography quadrupole time of ﬂight mass spectrometry (LC-QTOF-MS/MS) was utilized to identify products in the drug sample. The data processing results revealed the presence of 9 products in the degraded sample of Rifaximin. This data article contains the m/z [M+H+] values, molecular formula, retention times and the comprehensive list of m/z values detected during the LC-QTOF- MS/MS analysis.
DOI: 10.5257/iea/web/2022
title: World Energy Balances (2022 Edition)

description: World Energy Balances presents comprehensive energy balances for all the world's largest energy-producing and -consuming countries. It contains detailed data on the supply and consumption of energy for 150 countries and regions, including all OECD countries, over 100 other key energy-producing and -consuming countries, as well as world totals. The dataset includes detailed data by country for all energy sources - coal, gas, oil, electricity, renewables and waste - expressed in balance format. Alongside this, there are summary time-series on production, trade, final consumption by sector, as well as key energy and economic indicators. The volume also presents provisional supply data for OECD countries, and initial estimates for non-OECD countries' production and trade of natural gas, primary coal and oil.
DOI: 10.48428/adattar/pexfdj
title: IO 3 Description to DaLiCo Virtual Learning Space

description: Within the course of IO3, a virtual learning space for students has been created in the form of a prototype for an e-learning course. This learning space is the result of the cooperative project work of the DaLiCo partners. Concept, development, design, and use are described.
DOI: 10.48428/adattar/1okdt0
title: IO1 Description to Data Literacy Knowledge Map

description: This result description introduces the Data Literacy Knowledge Map as format/method for self-assessment and self-reflection on data literacy competencies. With the Data Literacy Knowledge Map we apply methods of structuring and visualising a person's information horizon as used in information behaviour research to the exploration of one's own data literacy. This method can be used in the context of teaching, self-paced-learning, training or train the trainer courses.
DOI: 10.6084/m9.figshare.22200133
title: coord_models.zip

description: Coordinates to models of different TKIs bound to ABL1.
DOI: 10.6084/m9.figshare.22200133.v1
title: coord_models.zip

description: Coordinates to models of different TKIs bound to ABL1.
DOI: 10.6084/m9.figshare.22200575
title: The potential extent of Early Triassic Kockatea Shale equivalent source rocks in the Northern Carnarvon and Perth Basins, Western Australia

description: Supplementary material.
DOI: 10.6084/m9.figshare.22200575.v1
title: The potential extent of Early Triassic Kockatea Shale equivalent source rocks in the Northern Carnarvon and Perth Basins, Western Australia

description: Supplementary material.
DOI: 10.5281/zenodo.3897288
title: Close range hyperspectral camera dataset with high temporal resolution of strawberry with eco-physiological data of one leaf

description: This high temporal resolution dataset of a strawberry plant was captured in two experiments, each lasting 100h. On leaf was inserted into a leaf chamber of the LI-6400XT gas exchange system, capturing information on transpiration, photosynthesis and stomatal conductance. Environmental characteristics are also captured at canopy height. These experiments were conducted in a growth chamber at ILVO (Melle, Belgium) and only covered conditions that did not result in stress in the plant. As such, this dataset attempts to capture subtle dynamic variation in the plant.
DOI: 10.5281/zenodo.3897289
title: Close range hyperspectral camera dataset with high temporal resolution of strawberry with eco-physiological data of one leaf

description: This high temporal resolution dataset of a strawberry plant was captured in two experiments, each lasting 100h. On leaf was inserted into a leaf chamber of the LI-6400XT gas exchange system, capturing information on transpiration, photosynthesis and stomatal conductance. Environmental characteristics are also captured at canopy height. These experiments were conducted in a growth chamber at ILVO (Melle, Belgium) and only covered conditions that did not result in stress in the plant. As such, this dataset attempts to capture subtle dynamic variation in the plant.