cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2f3v5l
title: CCDC 2238019: Experimental Crystal Structure Determination

description: Related Article: Sven E. Prey, Jannik Gilmer, Samira V. Teichmann, Luis Čaić, Mischa Wenisch, Michael Bolte, Alexander Virovets, Hans-Wolfram Lerner, Felipe Fantuzzi, Matthias Wagner|2023|Chemical Science|14|5316|doi:10.1039/D3SC00555K
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.cc2f3v6m
title: CCDC 2238020: Experimental Crystal Structure Determination

description: Related Article: Sven E. Prey, Jannik Gilmer, Samira V. Teichmann, Luis Čaić, Mischa Wenisch, Michael Bolte, Alexander Virovets, Hans-Wolfram Lerner, Felipe Fantuzzi, Matthias Wagner|2023|Chemical Science|14|5316|doi:10.1039/D3SC00555K
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.cc2f3v7n
title: CCDC 2238021: Experimental Crystal Structure Determination

description: Related Article: Sven E. Prey, Jannik Gilmer, Samira V. Teichmann, Luis Čaić, Mischa Wenisch, Michael Bolte, Alexander Virovets, Hans-Wolfram Lerner, Felipe Fantuzzi, Matthias Wagner|2023|Chemical Science|14|5316|doi:10.1039/D3SC00555K
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.cc2f3v8p
title: CCDC 2238022: Experimental Crystal Structure Determination

description: Related Article: Sven E. Prey, Jannik Gilmer, Samira V. Teichmann, Luis Čaić, Mischa Wenisch, Michael Bolte, Alexander Virovets, Hans-Wolfram Lerner, Felipe Fantuzzi, Matthias Wagner|2023|Chemical Science|14|5316|doi:10.1039/D3SC00555K
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.cc2f3v9q
title: CCDC 2238023: Experimental Crystal Structure Determination

description: Related Article: Sven E. Prey, Jannik Gilmer, Samira V. Teichmann, Luis Čaić, Mischa Wenisch, Michael Bolte, Alexander Virovets, Hans-Wolfram Lerner, Felipe Fantuzzi, Matthias Wagner|2023|Chemical Science|14|5316|doi:10.1039/D3SC00555K
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.cc2f6dcf
title: CCDC 2240474: Experimental Crystal Structure Determination

description: Related Article: Aleksa Milosavljevic, Connor Holt, Alison J. Frontier|2023|Chemical Science|14|5431|doi:10.1039/D3SC00986F
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.cc2f6ddg
title: CCDC 2240475: Experimental Crystal Structure Determination

description: Related Article: Aleksa Milosavljevic, Connor Holt, Alison J. Frontier|2023|Chemical Science|14|5431|doi:10.1039/D3SC00986F
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.cc2flpzq
title: CCDC 2252304: Experimental Crystal Structure Determination

description: Related Article: Mao Komura, Hikaru Sotome, Hiroshi Miyasaka, Takuji Ogawa, Yosuke Tani|2023|Chemical Science|14|5302|doi:10.1039/D3SC00838J
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.cc2flq0s
title: CCDC 2252305: Experimental Crystal Structure Determination

description: Related Article: Mao Komura, Hikaru Sotome, Hiroshi Miyasaka, Takuji Ogawa, Yosuke Tani|2023|Chemical Science|14|5302|doi:10.1039/D3SC00838J
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.20310711
title: Supporting dataset for research article: Temporal regulation of temperature tolerances and gene expression in an arctic insect

description: <em>De novo contig assembly of the greenlandic seedbug (Nysius groenlandicus) transcriptome. </em>
DOI: 10.6084/m9.figshare.20310711.v1
title: Supporting dataset for research article: Temporal regulation of temperature tolerances and gene expression in an arctic insect

description: <em>De novo contig assembly of the greenlandic seedbug (Nysius groenlandicus) transcriptome. </em>
DOI: 10.26208/z04g-3h91
title: Meteorological fields over Indianapolis, IN from the Weather Research and Forecasting model (WRF v3.5.1)

description: The data set contains hourly meteorological variables over Indianapolis, IN and its surroundings (nine counties around the metropolitan area) at 1-km horizontal resolution and 60 vertical levels (up to 50hPa), as simulated by the Weather Research and Forecasting model (WRF v3.5.1) using Four-Dimensional Data Assimilation (FDDA - observation nudging) of measurement stations from the World Meteorological Organization. Additional technical information about the model configuration have been documented in Deng et al. (2017). In short, the WRF configuration consists of three nested grids with 9-/3-/1-km horizontal resolutions, and 60 vertical model layers, with the first model layer at about 7 m AGL and with 24 model layers below 1.5 km AGL. The model physics includes the MYNN PBL scheme, Noah land surface scheme, RRTM longwave and Dudhia shortwave radiation schemes, and WSM-5 microphysical scheme. The Kain-Fritsch cumulus parametrization scheme is used on the 9-km grid. For FDDA, both analysis nudging and observational nudging are used to assimilate observations. The 5-day WRF simulations cover the time period 1 Sept 2012 to 28 Oct 2015. These meteorological simulations were designed to provide meteorological input fields to a Lagrangian Particle Dispersion Model (Lauvaux et al., 2016; Nathan et al., 2018; Lauvaux et al., ES&T, in review). Two formats are provided here, with a reduced set of WRF variables (named wrflight), and the full set of variables (wrfout). The Indianapolis Flux Experiment (INFLUX) was designed to develop and evaluate methods for the measurement and modeling of greenhouse gas fluxes from urban environments. Determination of greenhouse gas fluxes and uncertainty bounds is essential for the evaluation of the effectiveness of mitigation strategies.
DOI: 10.25921/vzg3-7087
title: EM2040 Water Column Sonar Data Collected During H13628
DOI: 10.5281/zenodo.7963360
title: Extreme dynamics in a biomolecular condensate

description: Simulation inputs, subsampled trajectory, and outputs of lifetime calculation from paper "Extreme dynamics in a biomolecular condensate". Lifetime outputs are provided because these cannot be correctly calculated from the subsampled trajectory made available here.
description: This work was supported by the Swiss National Science Foundation (B.S.), the Novo Nordisk Foundation Challenge program REPIN (#NNF18OC0033926, B.S.), the Intramural Research Program of the National Institute of Diabetes and Digestive and Kidney Diseases at the National Institutes of Health (R.B.B.), the Forschungskredit of the University of Zurich (N.G.), and the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement ID 898228 (A.C.). We utilized the computational resources of Piz Daint and Eiger at the CSCS Swiss National Supercomputing Centre and of the National Institutes of Health HPC Biowulf cluster (http://hpc.nih.gov).
DOI: 10.5281/zenodo.7963359
title: Extreme dynamics in a biomolecular condensate

description: Simulation inputs, subsampled trajectory, and outputs of lifetime calculation from paper "Extreme dynamics in a biomolecular condensate". Lifetime outputs are provided because these cannot be correctly calculated from the subsampled trajectory made available here.
description: This work was supported by the Swiss National Science Foundation (B.S.), the Novo Nordisk Foundation Challenge program REPIN (#NNF18OC0033926, B.S.), the Intramural Research Program of the National Institute of Diabetes and Digestive and Kidney Diseases at the National Institutes of Health (R.B.B.), the Forschungskredit of the University of Zurich (N.G.), and the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement ID 898228 (A.C.). We utilized the computational resources of Piz Daint and Eiger at the CSCS Swiss National Supercomputing Centre and of the National Institutes of Health HPC Biowulf cluster (http://hpc.nih.gov).
DOI: 10.25345/c57s7j326
title: MassIVE MSV000092028 - Treponema pallidum ssp. pallidum global proteome analysis (in vivo-cultured treponemes)
title: Proteome-wide analysis of the syphilis spirochete, Treponema pallidum ssp. pallidum (Nichols strain). Treponemes were cultured in, and isolated from, New Zealand white rabbits.
DOI: 10.6084/m9.figshare.23150658
title: Supplementary data for 'Self-consistent and detailed opacities from a non-equilibrium average-atom model'

description: Modern density functional theory (DFT) is a powerful tool for accurately predicting self-consistent material properties such as equations of state, transport coefficients and opacities in high energy density plasmas, but it is generally restricted to conditions of local thermodynamic equilibrium (LTE) and produces only averaged electronic states instead of detailed configurations. We propose a simple modification to the bound-state occupation factor of a DFT-based average-atom model that captures essential non-LTE effects in plasmas—including autoionization and dielectronic recombination—thus extending DFT-based models to new regimes. We then expand the self-consistent electronic orbitals of the non-LTE DFT-AA model to generate multi-configuration electronic structure and detailed opacity spectra.This article is part of the theme issue ‘Dynamic and transient processes in warm dense matter’.
DOI: 10.6084/m9.figshare.23150658.v1
title: Supplementary data for 'Self-consistent and detailed opacities from a non-equilibrium average-atom model'

description: Modern density functional theory (DFT) is a powerful tool for accurately predicting self-consistent material properties such as equations of state, transport coefficients and opacities in high energy density plasmas, but it is generally restricted to conditions of local thermodynamic equilibrium (LTE) and produces only averaged electronic states instead of detailed configurations. We propose a simple modification to the bound-state occupation factor of a DFT-based average-atom model that captures essential non-LTE effects in plasmas—including autoionization and dielectronic recombination—thus extending DFT-based models to new regimes. We then expand the self-consistent electronic orbitals of the non-LTE DFT-AA model to generate multi-configuration electronic structure and detailed opacity spectra.This article is part of the theme issue ‘Dynamic and transient processes in warm dense matter’.
DOI: 10.3886/e115165v2-139133
title: SISA/SISAL Dataset

description: This dataset includes the symptoms and basic demographic information for subjects who had a diagnosis of suspected arboviral illness, including dengue, chikungunya, or Zika virus infection. They were recruited in Machala, Ecuador from 2013-2017. The collection details are available in: Stewart-Ibarra AM, Ryan SJ, Kenneson A, King CA, Abbott M, Barbachano-Guerrero A, et al. The Burden of Dengue Fever and Chikungunya in Southern Coastal Ecuador: Epidemiology, Clinical Presentation, and Phylogenetics from the First Two Years of a Prospective Study. Am J Trop Med Hyg. 2018;98: 1444–1459. doi:10.4269/ajtmh.17-0762<br><br>There are two datasets available: the full set of subjects (SISA) and a subset of subjects with available laboratory data (SISAL).
description: Adult patients with acute febrile illness recruited to participate in a research study. Initial diagnosis was dengue, chikungunya, or Zika infection. .
description: face-to-face interview; record abstracts;
DOI: 10.18112/openneuro.ds004575.v1.0.0
title: Interval Timing Task
DOI: 10.6084/m9.figshare.12295922
title: SomaticHaplotype recreate plots

description: Recreate figures from SomaticHaplotype manuscript (2023) using the SomaticHaplotype/paper/analysis/*plots.R files in the https://github.com/ding-lab/SomaticHaplotype repository.
DOI: 10.6084/m9.figshare.12295922.v5
title: SomaticHaplotype recreate plots

description: Recreate figures from SomaticHaplotype manuscript (2023) using the SomaticHaplotype/paper/analysis/*plots.R files in the https://github.com/ding-lab/SomaticHaplotype repository.
DOI: 10.6084/m9.figshare.12295922.v4
title: SomaticHaplotype recreate plots

description: Recreate figures from SomaticHaplotype manuscript (2023) using the SomaticHaplotype/paper/analysis/*plots.R files in the https://github.com/ding-lab/SomaticHaplotype repository.
DOI: 10.14272/zlwcjijdqbywsz-uhfffaoysa-n.1
title: 6-[2-(6-formylpyridin-2-yl)ethyl]pyridine-2-carbaldehyde
title: InChI=1S/C14H12N2O2/c17-9-13-5-1-3-11(15-13)7-8-12-4-2-6-14(10-18)16-12/h1-6,9-10H,7-8H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C14H12N2O2/c17-9-13-5-1-3-11(15-13)7-8-12-4-2-6-14(10-18)16-12/h1-6,9-10H,7-8H2, and canonical SMILES descriptor[cheminf_000007]: O=Cc1cccc(n1)CCc1cccc(n1)C=O, and by the IUPAC name[cheminf_000107]: 6-[2-(6-formylpyridin-2-yl)ethyl]pyridine-2-carbaldehyde. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28225 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR) CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-20560 Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/owmjaqbufvteri-uhfffaoysa-n.1
title: N-(2-formylphenyl)acetamide
title: InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12), and canonical SMILES descriptor[cheminf_000007]: O=Cc1ccccc1NC(=O)C, and by the IUPAC name[cheminf_000107]: N-(2-formylphenyl)acetamide. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28126 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 64.0 - 66.4 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0001075 | elemental analysis (EA) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-14319 Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.5517/ccdc.csd.cc2flq1t
title: CCDC 2252306: Experimental Crystal Structure Determination

description: Related Article: Mao Komura, Hikaru Sotome, Hiroshi Miyasaka, Takuji Ogawa, Yosuke Tani|2023|Chemical Science|14|5302|doi:10.1039/D3SC00838J
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.cc2fp3mw
title: CCDC 2254618: Experimental Crystal Structure Determination

description: Related Article: Tianrui Zhou, Yunluo Wang, Han Zhang, Zesheng Pan, Xueqing Ma, Yiyang Sun, Haijie Chen, Lianjun Wang, Wan Jiang|2023|Inorg.Chem.|62|7376|doi:10.1021/acs.inorgchem.3c00580
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: 10.57957/datadeposit.1fad02be-0b86-4281-bc5a-c92527172105
title: Customer retention and churn prediction in the telecommunication industry: A case study on a Danish university
DOI: 10.6084/m9.figshare.23150642.v1
title: Source Excitation-Emission Matrices (EEMs)

description: This dataset contains data from 202 excitation-emission matrices measured from 8 different types of land-use and one Reference profile using fluorescence spectroscopy. Column names indicate the land-use source category. <br> Each column corresponds to a vector of the normalized fluorescence intensities of a single EEM. EEMs were of dimension 151 x 43 before they were vectorized (the 43 columns, each of length 151, were concatenated to form a single vector).
DOI: 10.14272/duaqqpbebzyihr-uhfffaoysa-n.1
title: N-morpholin-4-ylbenzenesulfonamide
title: InChI=1S/C10H14N2O3S/c13-16(14,10-4-2-1-3-5-10)11-12-6-8-15-9-7-12/h1-5,11H,6-9H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C10H14N2O3S/c13-16(14,10-4-2-1-3-5-10)11-12-6-8-15-9-7-12/h1-5,11H,6-9H2, and canonical SMILES descriptor[cheminf_000007]: O=S(=O)(c1ccccc1)NN1CCOCC1, and by the IUPAC name[cheminf_000107]: N-morpholin-4-ylbenzenesulfonamide. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: [2H]C(Cl)(Cl)Cl The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28291 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-18270 Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.5066/p9icdquf
title: Subsurface temperature profiles, imagery, and meteorological data at a Sunset Crater cinder field: March 2021 to May 2022

description: We have set up a meteorological station at a small cinder field in Sunset Crater National Monument, Arizona, that records temperature, barometric pressure, relative humidity, wind direction, wind speed, solar radiation, and precipitation. Each hour, a BlazeVideo camera records a small portion of the cinder field adjacent to the meteorological station. Subsurface temperatures are recorded at cinder depths of 1, 6, 12, 24, and 48 cm. Data presented here span from March 09, 2021 to May 26, 2022.