cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc111jn8
title: CCDC 954789: Experimental Crystal Structure Determination

description: Related Article: Sheng-Li Huang, Yue-Jian Lin, Zhen-Hua Li, Guo-Xin Jin|2014|Angew.Chem.,Int.Ed.|53|11218|doi:10.1002/anie.201406193
description: Related Article: Sheng-Li Huang ,  Yue-Jian Lin ,  T. S. Andy Hor ,  and Guo-Xin Jin|2013|J.Am.Chem.Soc.|135|8125|doi:10.1021/ja402630g
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/cc111jrc
title: CCDC 954792: Experimental Crystal Structure Determination

description: Related Article: Cheng-Pan Zhang ,  Huan Wang ,  Axel Klein ,  Christian Biewer ,  Kathrin Stirnat ,  Yoshitaka Yamaguchi ,  Long Xu ,  Valente Gomez-Benitez ,  and David A. Vicic|2013|J.Am.Chem.Soc.|135|8141|doi:10.1021/ja4030462
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/cc111jsd
title: CCDC 954793: Experimental Crystal Structure Determination

description: Related Article: Cheng-Pan Zhang ,  Huan Wang ,  Axel Klein ,  Christian Biewer ,  Kathrin Stirnat ,  Yoshitaka Yamaguchi ,  Long Xu ,  Valente Gomez-Benitez ,  and David A. Vicic|2013|J.Am.Chem.Soc.|135|8141|doi:10.1021/ja4030462
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/ccyrt6p
title: CCDC 886823: Experimental Crystal Structure Determination

description: Related Article: Sheng-Li Huang, Yue-Jian Lin, Zhen-Hua Li, Guo-Xin Jin|2014|Angew.Chem.,Int.Ed.|53|11218|doi:10.1002/anie.201406193
description: Related Article: Sheng-Li Huang ,  Yue-Jian Lin ,  T. S. Andy Hor ,  and Guo-Xin Jin|2013|J.Am.Chem.Soc.|135|8125|doi:10.1021/ja402630g
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: 10.13140/rg.2.2.28210.72644
title: 3D Micro-CT Image Stack of a Porous Medium for Algorithm Validation .TIFF
DOI: 10.5517/cc111jtf
title: CCDC 954794: Experimental Crystal Structure Determination

description: Related Article: Cheng-Pan Zhang ,  Huan Wang ,  Axel Klein ,  Christian Biewer ,  Kathrin Stirnat ,  Yoshitaka Yamaguchi ,  Long Xu ,  Valente Gomez-Benitez ,  and David A. Vicic|2013|J.Am.Chem.Soc.|135|8141|doi:10.1021/ja4030462
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/cc111bhx
title: CCDC 954598: Experimental Crystal Structure Determination

description: Related Article: Thomas L. Gianetti, Robert G. Bergman, John Arnold|2013|J.Am.Chem.Soc.|135|8145|doi:10.1021/ja4033007
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/ccyrt7q
title: CCDC 886824: Experimental Crystal Structure Determination

description: Related Article: Sheng-Li Huang ,  Yue-Jian Lin ,  T. S. Andy Hor ,  and Guo-Xin Jin|2013|J.Am.Chem.Soc.|135|8125|doi:10.1021/ja402630g
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/cc111bjy
title: CCDC 954599: Experimental Crystal Structure Determination

description: Related Article: Thomas L. Gianetti, Robert G. Bergman, John Arnold|2013|J.Am.Chem.Soc.|135|8145|doi:10.1021/ja4033007
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/cc111bkz
title: CCDC 954600: Experimental Crystal Structure Determination

description: Related Article: Thomas L. Gianetti, Robert G. Bergman, John Arnold|2013|J.Am.Chem.Soc.|135|8145|doi:10.1021/ja4033007
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/cc111bl0
title: CCDC 954601: Experimental Crystal Structure Determination

description: Related Article: Thomas L. Gianetti, Robert G. Bergman, John Arnold|2013|J.Am.Chem.Soc.|135|8145|doi:10.1021/ja4033007
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/cc110rmf
title: CCDC 954044: Experimental Crystal Structure Determination

description: Related Article: Jichuan Kong, Cheng He, Xiaolin Zhang, Qingtao Meng, Chunying Duan|2014|Dyes Pigm.|101|254|doi:10.1016/j.dyepig.2013.10.002
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/cczpmjs
title: CCDC 914516: Experimental Crystal Structure Determination

description: Related Article: Jiaxiang Chu ,  Christos E. Kefalidis ,  Laurent Maron ,  Xuebing Leng ,  and Yaofeng Chen|2013|J.Am.Chem.Soc.|135|8165|doi:10.1021/ja403387v
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/cczpmkt
title: CCDC 914517: Experimental Crystal Structure Determination

description: Related Article: Jiaxiang Chu ,  Christos E. Kefalidis ,  Laurent Maron ,  Xuebing Leng ,  and Yaofeng Chen|2013|J.Am.Chem.Soc.|135|8165|doi:10.1021/ja403387v
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/cczpmlv
title: CCDC 914518: Experimental Crystal Structure Determination

description: Related Article: Jiaxiang Chu ,  Christos E. Kefalidis ,  Laurent Maron ,  Xuebing Leng ,  and Yaofeng Chen|2013|J.Am.Chem.Soc.|135|8165|doi:10.1021/ja403387v
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/cczpmmw
title: CCDC 914519: Experimental Crystal Structure Determination

description: Related Article: Jiaxiang Chu ,  Christos E. Kefalidis ,  Laurent Maron ,  Xuebing Leng ,  and Yaofeng Chen|2013|J.Am.Chem.Soc.|135|8165|doi:10.1021/ja403387v
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/cczpmnx
title: CCDC 914520: Experimental Crystal Structure Determination

description: Related Article: Jiaxiang Chu ,  Christos E. Kefalidis ,  Laurent Maron ,  Xuebing Leng ,  and Yaofeng Chen|2013|J.Am.Chem.Soc.|135|8165|doi:10.1021/ja403387v
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/cczpmpy
title: CCDC 914521: Experimental Crystal Structure Determination

description: Related Article: Jiaxiang Chu ,  Christos E. Kefalidis ,  Laurent Maron ,  Xuebing Leng ,  and Yaofeng Chen|2013|J.Am.Chem.Soc.|135|8165|doi:10.1021/ja403387v
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: 10.13140/rg.2.2.24619.35367
title: Suppl. Practical application example of the pregnancy-associated plasma protein A model
DOI: 10.5517/cc111k8x
title: CCDC 954808: Experimental Crystal Structure Determination

description: Related Article: Lei Sun ,  Tomoyo Miyakai ,  Shu Seki ,  and Mircea Dincă|2013|J.Am.Chem.Soc.|135|8185|doi:10.1021/ja4037516
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/cczpmqz
title: CCDC 914522: Experimental Crystal Structure Determination

description: Related Article: Jiaxiang Chu ,  Christos E. Kefalidis ,  Laurent Maron ,  Xuebing Leng ,  and Yaofeng Chen|2013|J.Am.Chem.Soc.|135|8165|doi:10.1021/ja403387v
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: 10.13140/rg.2.2.20162.90565
title: MRI original data
DOI: 10.5517/cc111jxj
title: CCDC 954797: Experimental Crystal Structure Determination

description: Related Article: Gorkem Gunbas ,  William L. Sheppard ,  James C. Fettinger ,  Marilyn M. Olmstead ,  and Mark Mascal|2013|J.Am.Chem.Soc.|135|8173|doi:10.1021/ja4032715
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/cczpmr0
title: CCDC 914523: Experimental Crystal Structure Determination

description: Related Article: Jiaxiang Chu ,  Christos E. Kefalidis ,  Laurent Maron ,  Xuebing Leng ,  and Yaofeng Chen|2013|J.Am.Chem.Soc.|135|8165|doi:10.1021/ja403387v
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/cc111jyk
title: CCDC 954798: Experimental Crystal Structure Determination

description: Related Article: Gorkem Gunbas ,  William L. Sheppard ,  James C. Fettinger ,  Marilyn M. Olmstead ,  and Mark Mascal|2013|J.Am.Chem.Soc.|135|8173|doi:10.1021/ja4032715
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/cc111kbz
title: CCDC 954810: Experimental Crystal Structure Determination

description: Related Article: Kerwyn G. Alley ,  Giordano Poneti ,  Peter S. D. Robinson ,  Ayman Nafady ,  Boujemaa Moubaraki ,  Jade B. Aitken ,  Simon C. Drew ,  Chris Ritchie ,  Brendan F. Abrahams ,  Rosalie K. Hocking ,  Keith S. Murray ,  Alan M. Bond ,  Hugh H.Harris ,  Lorenzo Sorace ,  and Colette Boskovic|2013|J.Am.Chem.Soc.|135|8304|doi:10.1021/ja4021155
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/cc101hg0
title: CCDC 924961: Experimental Crystal Structure Determination

description: Related Article: Louis Adriaenssens ,  Carolina Estarellas ,  Andreas Vargas Jentzsch ,  Marta Martinez Belmonte ,  Stefan Matile ,  and Pablo Ballester|2013|J.Am.Chem.Soc.|135|8324|doi:10.1021/ja4021793
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/cc10h0s9
title: CCDC 937960: Experimental Crystal Structure Determination

description: Related Article: Louis Adriaenssens ,  Carolina Estarellas ,  Andreas Vargas Jentzsch ,  Marta Martinez Belmonte ,  Stefan Matile ,  and Pablo Ballester|2013|J.Am.Chem.Soc.|135|8324|doi:10.1021/ja4021793
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/cc111c5m
title: CCDC 954619: Experimental Crystal Structure Determination

description: Related Article: Randara Pulukkody ,  Samuel J. Kyran ,  Ryan D. Bethel ,  Chung-Hung Hsieh ,  Michael B. Hall ,  Donald J. Darensbourg ,  and Marcetta Y. Darensbourg|2013|J.Am.Chem.Soc.|135|8423|doi:10.1021/ja403916v
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.10380633
title: Subset Data 6: 2700 Thoracolumbar Osteo-Ligamentous Spine Virtual FE Meshes (Models 13501 to 16200)

description: Subset Data 6: 2700 Thoracolumbar Osteo-Ligamentous Spine Virtual FE Meshes (Models 13501 to 16200)



2700 FE input files representing thoracolumbar spine hexahedral models, including point coordinates. To reduce the size of shared virtual finite element (FE) models, only point coordinates are shared here. The mean FE input file "Mean_Model (Template).inp" is also shared, which includes point coordinates, mesh connectivity IDs, and element sets. To generate virtual FE input files, the corresponding shared point coordinates can be replaced into the mean FE input file (Mean_Model (Template).inp). Mesh connectivity IDs, and element sets are the same in all of FE input files. Mean FE input file includes vertebras and IVDs hexahedral meshes; pelvis, sacrum, and the femoral head triangulated meshes; and ligaments. Each point coordinate file is almost 38MB.

An excel file: "Descriptive_List (16807_FE_virtual_models).xlsx" reporting measured spinopelvic parameters for virtual FE hexahedral models. The Excel file includes measured spinopelvic parameters (PI, PT, SS, LL, LL-PI, GT, RPV, RLL, LDI, RSA, TPA, and scoliosis cobb angle), GAP and IVD centric thickness for FE virtual cohort. Model ID in the excel file is correspondent to the model’s name.

One video file: "how_to_replace_point_coordinates.mp4". It shows how you can replace point coordinates here to the mean FE input file "Mean_Model (Template).inp" in order to generate specific FE input file.


Notes:

1- Model number in "Descriptive_List (16807_FE_virtual_models).xlsx" is correspondent to the same model number in the 16807 stereolithography (stl) files (.stl extension) representing the virtual thoracolumbar spine triangulated meshes (DOI: 10.5281/zenodo.8108354; stl.part01.rar to stl.part09.rar).

2-These point coordinates are sampled by combining the first 5 shape modes of the morphed-mesh statistical shape model in which each shape mode is discretized into 7 standard deviations: -3, -2, -1, 0, 1, 2, 3.

3- Generated FE inp files can be opened by Abaqus 2019 and later. Any other FE software which supports .inp extension also can open the files.

Developed by: Morteza Rasouligandomani (Ph.D. in biomedical engineering, Pompeu Fabra university, BCN Med-Tech group, DTIC department, Barcelona, Spain).

Email contact: jerome.noailly@upf.edu
DOI: 10.5517/cc106p63
title: CCDC 929944: Experimental Crystal Structure Determination

description: Related Article: Magdalena Owczarek, Ryszard Jakubas, Adam Pietraszko, Wojciech Medycki, Jan Baran|2013|Dalton Trans.|42|15069|doi:10.1039/C3DT51726H
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/cc111c6n
title: CCDC 954620: Experimental Crystal Structure Determination

description: Related Article: Randara Pulukkody ,  Samuel J. Kyran ,  Ryan D. Bethel ,  Chung-Hung Hsieh ,  Michael B. Hall ,  Donald J. Darensbourg ,  and Marcetta Y. Darensbourg|2013|J.Am.Chem.Soc.|135|8423|doi:10.1021/ja403916v
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.8104633
title: Subset Data 6: 2700 Thoracolumbar Osteo-Ligamentous Spine Virtual FE Meshes (Models 13501 to 16200)

description: Subset Data 6: 2700 Thoracolumbar Osteo-Ligamentous Spine Virtual FE Meshes (Models 13501 to 16200)



2700 FE input files representing thoracolumbar spine hexahedral models, including point coordinates. To reduce the size of shared virtual finite element (FE) models, only point coordinates are shared here. The mean FE input file "Mean_Model (Template).inp" is also shared, which includes point coordinates, mesh connectivity IDs, and element sets. To generate virtual FE input files, the corresponding shared point coordinates can be replaced into the mean FE input file (Mean_Model (Template).inp). Mesh connectivity IDs, and element sets are the same in all of FE input files. Mean FE input file includes vertebras and IVDs hexahedral meshes; pelvis, sacrum, and the femoral head triangulated meshes; and ligaments. Each point coordinate file is almost 38MB.

An excel file: "Descriptive_List (16807_FE_virtual_models).xlsx" reporting measured spinopelvic parameters for virtual FE hexahedral models. The Excel file includes measured spinopelvic parameters (PI, PT, SS, LL, LL-PI, GT, RPV, RLL, LDI, RSA, TPA, and scoliosis cobb angle), GAP and IVD centric thickness for FE virtual cohort. Model ID in the excel file is correspondent to the model’s name.

One video file: "how_to_replace_point_coordinates.mp4". It shows how you can replace point coordinates here to the mean FE input file "Mean_Model (Template).inp" in order to generate specific FE input file.


Notes:

1- Model number in "Descriptive_List (16807_FE_virtual_models).xlsx" is correspondent to the same model number in the 16807 stereolithography (stl) files (.stl extension) representing the virtual thoracolumbar spine triangulated meshes (DOI: 10.5281/zenodo.8108354; stl.part01.rar to stl.part09.rar).

2-These point coordinates are sampled by combining the first 5 shape modes of the morphed-mesh statistical shape model in which each shape mode is discretized into 7 standard deviations: -3, -2, -1, 0, 1, 2, 3.

3- Generated FE inp files can be opened by Abaqus 2019 and later. Any other FE software which supports .inp extension also can open the files.

Developed by: Morteza Rasouligandomani (Ph.D. in biomedical engineering, Pompeu Fabra university, BCN Med-Tech group, DTIC department, Barcelona, Spain).

Email contact: jerome.noailly@upf.edu