cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1zwpfz
title: CCDC 1843862: Experimental Crystal Structure Determination

description: Related Article: Hilmar Reiss, Lei Ji, Jie Han, Silke Koser, Olena Tverskoy, Jan Freudenberg, Michael Moos, Alexandra Friedrich, Ivo Krummenacher, Christoph Lambert, Holger Braunschweig, Andreas Dreuw, Todd B. Marder, Uwe H. F. Bunz|2018|Angew.Chem.,Int.Ed.|57|9543|doi:10.1002/anie.201805728
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.cc202v87
title: CCDC 1849778: Experimental Crystal Structure Determination

description: Related Article: Cheng Yao, Shaolin Zhou, Xiaojing Kang, Yang Zhao, Rui Yan, Yan Zhang, Lili Wen|2018|Inorg.Chem.|57|11157|doi:10.1021/acs.inorgchem.8b01713
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.cc205dcz
title: CCDC 1852230: Experimental Crystal Structure Determination

description: Related Article: Fabian Dankert, Johanna Heine, Julia Rienmüller, Carsten von Hänisch|2018|CrystEngComm|20|5370|doi:10.1039/C8CE01097H
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.cc205j0r
title: CCDC 1852343: Experimental Crystal Structure Determination

description: Related Article: Maurice K. Payne, Mikaela M. Pyrch, Matthew Jubinsky, Madeline C. Basile, Tori Z. Forbes|2018|Chem.Commun.|54|10828|doi:10.1039/C8CC05240A
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: 10.5281/zenodo.1346192
title: Machine Reading Compatible Answers For Bioasq 2018 Task B Training Set

description: Annotated files of BIOASQ 6B training set compatible with Brat tool.
DOI: 10.5281/zenodo.1346193
title: Machine Reading Compatible Answers For Bioasq 2018 Task B Training Set

description: Annotated files of BIOASQ 6B training set compatible with Brat tool.
DOI: 10.5517/ccdc.csd.cc2022mt
title: CCDC 1849045: Experimental Crystal Structure Determination

description: Related Article: Xue-Min Hao, Tao-Guang Qu, Hao Wang, Wen-Li Guo, Fei Chen, Yi-Bo Wu, Dan Yang, Zi-Li Xu|2018|J.Solid State Chem.|268|62|doi:10.1016/j.jssc.2018.08.034
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.cc2022nv
title: CCDC 1849046: Experimental Crystal Structure Determination

description: Related Article: Xue-Min Hao, Tao-Guang Qu, Hao Wang, Wen-Li Guo, Fei Chen, Yi-Bo Wu, Dan Yang, Zi-Li Xu|2018|J.Solid State Chem.|268|62|doi:10.1016/j.jssc.2018.08.034
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.cc206gwl
title: CCDC 1853269: Experimental Crystal Structure Determination

description: Related Article: Douglas Turnbull, Nathan Kostiuk, Stacey D. Wetmore, Michael Gerken|2018|J.Fluorine Chem.|215|1|doi:10.1016/j.jfluchem.2018.08.007
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.cc206gxm
title: CCDC 1853270: Experimental Crystal Structure Determination

description: Related Article: Douglas Turnbull, Nathan Kostiuk, Stacey D. Wetmore, Michael Gerken|2018|J.Fluorine Chem.|215|1|doi:10.1016/j.jfluchem.2018.08.007
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.cc206gyn
title: CCDC 1853271: Experimental Crystal Structure Determination

description: Related Article: Douglas Turnbull, Nathan Kostiuk, Stacey D. Wetmore, Michael Gerken|2018|J.Fluorine Chem.|215|1|doi:10.1016/j.jfluchem.2018.08.007
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.cc206yw2
title: CCDC 1853734: Experimental Crystal Structure Determination

description: Related Article: M. Rute G. da Costa, M. João M. Curto, Stephen G. Davies, Fátima C. Teixeira, James E. Thomson|2018|Tetrahedron|74|5965|doi:10.1016/j.tet.2018.08.033
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.cc20952l
title: CCDC 1855848: Experimental Crystal Structure Determination

description: Related Article: Lalita Negi, Ashutosh Shrivastava, Dinabandhu Das|2018|Chem.Commun.|54|10675|doi:10.1039/C8CC05859H
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.cc20953m
title: CCDC 1855849: Experimental Crystal Structure Determination

description: Related Article: Lalita Negi, Ashutosh Shrivastava, Dinabandhu Das|2018|Chem.Commun.|54|10675|doi:10.1039/C8CC05859H
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: 10.5281/zenodo.1403264
title: Validation Of A Standardized Mri Method For Liver Fat And T2* Quantification

description: <strong>Dataset description:</strong> These data have been uploaded and shared as part of the manuscript  <em>“Validation of a standardized MRI method for liver fat and T2* quantification, Chloe Hutton, Michael L. Gyngell, Matteo Milanesi, Alexandre Bagur, and Michael Brady, Perspectum Diagnostics, Oxford, United Kingdom", which was submitted for publication to PLOS ONE on August 27th 2018.</em>

<strong>Details:</strong> The LMSIDEAL_Results.zip file extracts into 28 MATLAB files (MATLAB R2017b) corresponding to LMS IDEAL PDFF results calculated as described in the above manuscript for 28 sets of publicly-available phantom data available from another repository. The original phantom data can be accessed  from (http://dx.doi.org/10.5281/zenodo.48266) and are described in detail in [Hernando et al., Magn Reson Med. 2017;77:1516-1524. doi: 10.1002/mrm.26228. Epub 2016 Apr 15.].

To summarise, the original phantom data were acquired using one phantom at six sites, covering: 3 vendors (GE Healthcare, Siemens and Philips); 2 field strengths (1.5T and 3T); and 2 protocols. One of the six sites had two sets of data (one at the beginning of the phantom study and one at the end), to give (6+1)x2x2=28 sets of data in total. The phantom consisted of 11 vials with oil/water concentrations: 0%, 2.6%, 5.3%, 7.9%, 10.5%, 15.7%, 20.9%, 31.2%, 41.3%, 51.4%, 100%. The data from each system, and for each protocol, involved 6 echoes of complex-valued multi-echo gradient echo MR images.

Each of the 28 LMSIDEAL_Results_* MATLAB files contains 3 MAT files:

LMSIDEAL_PDFF   - contains PDFF maps (sized X x Y x 3 slices)

ROI - contains x,y coordinates for each ROI (sized 2 x 11) (circular ROI with diameter approximately = 19.5mm)

MEAN - contains mean for each slice and each ROI (sized 3 x 11)
DOI: 10.5281/zenodo.1403265
title: Validation Of A Standardized Mri Method For Liver Fat And T2* Quantification

description: <strong>Dataset description:</strong> These data have been uploaded and shared as part of the manuscript  <em>“Validation of a standardized MRI method for liver fat and T2* quantification, Chloe Hutton, Michael L. Gyngell, Matteo Milanesi, Alexandre Bagur, and Michael Brady, Perspectum Diagnostics, Oxford, United Kingdom", which was submitted for publication to PLOS ONE on August 27th 2018.</em>

<strong>Details:</strong> The LMSIDEAL_Results.zip file extracts into 28 MATLAB files (MATLAB R2017b) corresponding to LMS IDEAL PDFF results calculated as described in the above manuscript for 28 sets of publicly-available phantom data available from another repository. The original phantom data can be accessed  from (http://dx.doi.org/10.5281/zenodo.48266) and are described in detail in [Hernando et al., Magn Reson Med. 2017;77:1516-1524. doi: 10.1002/mrm.26228. Epub 2016 Apr 15.].

To summarise, the original phantom data were acquired using one phantom at six sites, covering: 3 vendors (GE Healthcare, Siemens and Philips); 2 field strengths (1.5T and 3T); and 2 protocols. One of the six sites had two sets of data (one at the beginning of the phantom study and one at the end), to give (6+1)x2x2=28 sets of data in total. The phantom consisted of 11 vials with oil/water concentrations: 0%, 2.6%, 5.3%, 7.9%, 10.5%, 15.7%, 20.9%, 31.2%, 41.3%, 51.4%, 100%. The data from each system, and for each protocol, involved 6 echoes of complex-valued multi-echo gradient echo MR images.

Each of the 28 LMSIDEAL_Results_* MATLAB files contains 3 MAT files:

LMSIDEAL_PDFF   - contains PDFF maps (sized X x Y x 3 slices)

ROI - contains x,y coordinates for each ROI (sized 2 x 11) (circular ROI with diameter approximately = 19.5mm)

MEAN - contains mean for each slice and each ROI (sized 3 x 11)
DOI: 10.7487/2018.236.1.1139
title: Sam Simpson

description: all noctiluca, raw data, north atlantic
DOI: 10.5281/zenodo.1402417
title: Berger Pure Popc Md Simulation (300 K - 300Ns - 1 Bar)

description: Berger POPC pure bilayer simulation (300 K, with 256 POPC lipids fully hydrated with 40 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).
DOI: 10.5281/zenodo.1402410
title: Berger Pure Dopc Md Simulation (300 K - 300Ns - 1 Bar)

description: Berger DOPC pure bilayer simulation (300 K, with 256 DOPC lipids fully hydrated with 43 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).
DOI: 10.5281/zenodo.1402411
title: Berger Pure Dopc Md Simulation (300 K - 300Ns - 1 Bar)

description: Berger DOPC pure bilayer simulation (300 K, with 256 DOPC lipids fully hydrated with 43 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).
DOI: 10.5281/zenodo.1402416
title: Berger Pure Popc Md Simulation (300 K - 300Ns - 1 Bar)

description: Berger POPC pure bilayer simulation (300 K, with 256 POPC lipids fully hydrated with 40 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).
DOI: 10.5517/ccdc.csd.cc1zbbzm
title: CCDC 1827201: Experimental Crystal Structure Determination

description: Related Article: Tarik Harit, Mohamed Dahmani, Sara Gaamouche, Fouad Malek, Michal Dusek, Abdelatif Manseri, Abdeslam Asehraou, Brahim Elbali|2019|J.Mol.Struct.|1176|110|doi:10.1016/j.molstruc.2018.08.073
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: 10.5281/zenodo.1402436
title: Berger Dopc/Dope (50:50 Ratio) Md Simulation (300 K - 300Ns - 1 Bar)

description: Berger DOPC/DOPE (50:50 ratio) bilayer simulation (300 K, with 128 DOPC and 128 DOPE lipids fully hydrated with 43 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).<br>
It should be noted that for this specific simulation, using PE lipids, the Berger forcefield was modified to add a repulsive potential onto the ethanolamine hydrogens.
DOI: 10.5281/zenodo.1402437
title: Berger Dopc/Dope (50:50 Ratio) Md Simulation (300 K - 300Ns - 1 Bar)

description: Berger DOPC/DOPE (50:50 ratio) bilayer simulation (300 K, with 128 DOPC and 128 DOPE lipids fully hydrated with 43 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).<br>
It should be noted that for this specific simulation, using PE lipids, the Berger forcefield was modified to add a repulsive potential onto the ethanolamine hydrogens.
DOI: 10.5517/ccdc.csd.cc1nzc55
title: CCDC 1548517: Experimental Crystal Structure Determination

description: Related Article: Shigeru Sasaki|2018|Tetrahedron Lett.|59|2251|doi:10.1016/j.tetlet.2018.04.065
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.cc1yv431
title: CCDC 1812573: Experimental Crystal Structure Determination

description: Related Article: Piotr Roszkowski,  Jan. K. Maurin,  Zbigniew Czarnocki|2018|Tetrahedron Lett.|59|2184|doi:10.1016/j.tetlet.2018.04.068
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.cc1yv475
title: CCDC 1812577: Experimental Crystal Structure Determination

description: Related Article: Piotr Roszkowski,  Jan. K. Maurin,  Zbigniew Czarnocki|2018|Tetrahedron Lett.|59|2184|doi:10.1016/j.tetlet.2018.04.068
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: 10.5525/gla.researchdata.659
title: Experimental Limits of Ghost Diffraction: Popper’s Thought Experiment
DOI: 10.17632/jnmx23dzf9.1
title: Data for: Candidate Replacements for Lead in CH3NH3PbI3 from First Principles Calculations

description: Density functional theory calculations of the electronic structure and optical absorption for the orthorhombic phase of the hybrid organic-inorganic perovskites with various cation substitutions and for three different exchange-correlation functionals with and without including spin-orbit coupling interactions.
DOI: 10.5281/zenodo.1402440
title: Berger Popc/Dope (50:50 Ratio) Md Simulation (300 K - 300Ns - 1 Bar)

description: Berger POPC/DOPE (50:50 ratio) bilayer simulation (300 K, with 128 POPC and 128 DOPE lipids fully hydrated with 40 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).<br>
It should be noted that for this specific simulation, using PE lipids, the Berger forcefield was modified to add a repulsive potential onto the ethanolamine hydrogens.
DOI: 10.5281/zenodo.1402441
title: Berger Popc/Dope (50:50 Ratio) Md Simulation (300 K - 300Ns - 1 Bar)

description: Berger POPC/DOPE (50:50 ratio) bilayer simulation (300 K, with 128 POPC and 128 DOPE lipids fully hydrated with 40 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).<br>
It should be noted that for this specific simulation, using PE lipids, the Berger forcefield was modified to add a repulsive potential onto the ethanolamine hydrogens.
DOI: 10.5281/zenodo.1402448
title: Berger Popc/Pope (50:50 Ratio) Md Simulation (300 K - 400Ns - 1 Bar)

description: Berger POPC/POPE (50:50 ratio) bilayer simulation (300 K, with 128 POPC and 128 POPE lipids fully hydrated with 43 water molecules per lipid). The trajectory contains the whole simulation from 0 to 400 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).<br>
It should be noted that for this specific simulation, using PE lipids, the Berger forcefield was modified to add a repulsive potential onto the ethanolamine hydrogens.
DOI: 10.5281/zenodo.1402449
title: Berger Popc/Pope (50:50 Ratio) Md Simulation (300 K - 400Ns - 1 Bar)

description: Berger POPC/POPE (50:50 ratio) bilayer simulation (300 K, with 128 POPC and 128 POPE lipids fully hydrated with 43 water molecules per lipid). The trajectory contains the whole simulation from 0 to 400 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).<br>
It should be noted that for this specific simulation, using PE lipids, the Berger forcefield was modified to add a repulsive potential onto the ethanolamine hydrogens.
DOI: 10.5281/zenodo.1404142
title: Distribution Of Water- And Ice-Related Landforms In Utopia Planitia, Mars

description: This catalog contains a shapefile of the distribution of water- and ice-related landforms in Utopia Planitia.

This work is a joint effort of an International Team sponsored by the International Space Science Institute (ISSI).
DOI: 10.5281/zenodo.1404143
title: Distribution Of Water- And Ice-Related Landforms In Utopia Planitia, Mars

description: This catalog contains a shapefile of the distribution of water- and ice-related landforms in Utopia Planitia.

This work is a joint effort of an International Team sponsored by the International Space Science Institute (ISSI).