cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccz3p0r
title: CCDC 897264: Experimental Crystal Structure Determination

description: Related Article: Xiaoli Ma,Yi Ding,H.W.Roesky,Shuai Sun,Zhi Yang|2013|Z.Anorg.Allg.Chem.|639|49|doi:10.1002/zaac.201200471
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/ccz3p1s
title: CCDC 897265: Experimental Crystal Structure Determination

description: Related Article: Xiaoli Ma,Yi Ding,H.W.Roesky,Shuai Sun,Zhi Yang|2013|Z.Anorg.Allg.Chem.|639|49|doi:10.1002/zaac.201200471
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/ccz3t1x
title: CCDC 897389: Experimental Crystal Structure Determination

description: Related Article: J.Christensen,L.Albrecht,K.A.Jorgensen|2013|Chem.Asian J.|8|648|doi:10.1002/asia.201201072
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.ccz3tpk
title: CCDC 897409: Experimental Crystal Structure Determination

description: Related Article: M.D.Eddleston, M.Arhangelskis, T.Friscic, W.Jones|2012|Chem.Commun.|48|11340|doi:10.1039/C2CC36130B
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/ccz3ph7
title: CCDC 897279: Experimental Crystal Structure Determination

description: Related Article: JJ Wang,Chung-Yu Chen,Wan-Ping Hu,Mei-Chun Liu,Cheng-Tien Hsiao|2013|Tetrahedron|69|9735|doi:10.1016/j.tet.2013.09.027
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/ccz3vhd
title: CCDC 897434: Experimental Crystal Structure Determination

description: Related Article: Yacoob Shaikh, Khalid Albahily, Matthew Sutcliffe, Valeria Fomitcheva, Sandro Gambarotta, Ilia Korobkov, Robbert Duchateau|2012|Angew.Chem.,Int.Ed.|51|1366|doi:10.1002/anie.201106517
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/ccz3vjf
title: CCDC 897435: Experimental Crystal Structure Determination

description: Related Article: Yacoob Shaikh, Khalid Albahily, Matthew Sutcliffe, Valeria Fomitcheva, Sandro Gambarotta, Ilia Korobkov, Robbert Duchateau|2012|Angew.Chem.,Int.Ed.|51|1366|doi:10.1002/anie.201106517
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/ccz3v41
title: CCDC 897423: Experimental Crystal Structure Determination

description: Related Article: Urmila Pal Chaudhuri, Rajendra Shakya, James M. McClain, Eric L. Klein, Douglas R. Powell, Andreas Grohmann, Robert P. Houser|2013|Polyhedron|54|84|doi:10.1016/j.poly.2013.02.024
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/ccz3v52
title: CCDC 897424: Experimental Crystal Structure Determination

description: Related Article: Urmila Pal Chaudhuri, Rajendra Shakya, James M. McClain, Eric L. Klein, Douglas R. Powell, Andreas Grohmann, Robert P. Houser|2013|Polyhedron|54|84|doi:10.1016/j.poly.2013.02.024
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.2.2.18009.74089
title: R Function for Calculating Required Sample Size with Desired Accuracy
DOI: 10.5517/ccz3v2z
title: CCDC 897421: Experimental Crystal Structure Determination

description: Related Article: Urmila Pal Chaudhuri, Rajendra Shakya, James M. McClain, Eric L. Klein, Douglas R. Powell, Andreas Grohmann, Robert P. Houser|2013|Polyhedron|54|84|doi:10.1016/j.poly.2013.02.024
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/ccz3v30
title: CCDC 897422: Experimental Crystal Structure Determination

description: Related Article: Urmila Pal Chaudhuri, Rajendra Shakya, James M. McClain, Eric L. Klein, Douglas R. Powell, Andreas Grohmann, Robert P. Houser|2013|Polyhedron|54|84|doi:10.1016/j.poly.2013.02.024
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/ccz3v63
title: CCDC 897425: Experimental Crystal Structure Determination

description: Related Article: Callum G. M. Benson,Catherine M. Schofield,Rebecca A. M. Randall,Lucy Wakefield,Fergus R. Knight,Alexandra M. Z. Slawin,J. Derek Woollins|2013|Eur.J.Inorg.Chem.|2013|427|doi:10.1002/ejic.201200967
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/ccz3v74
title: CCDC 897426: Experimental Crystal Structure Determination

description: Related Article: Callum G. M. Benson,Catherine M. Schofield,Rebecca A. M. Randall,Lucy Wakefield,Fergus R. Knight,Alexandra M. Z. Slawin,J. Derek Woollins|2013|Eur.J.Inorg.Chem.|2013|427|doi:10.1002/ejic.201200967
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/ccz3q6z
title: CCDC 897301: Experimental Crystal Structure Determination

description: Related Article: Tian Wen,De-Xiang Zhang,Jian Zhang|2013|Inorg.Chem.|52|12|doi:10.1021/ic302273h
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/ccz3q70
title: CCDC 897302: Experimental Crystal Structure Determination

description: Related Article: Tian Wen,De-Xiang Zhang,Jian Zhang|2013|Inorg.Chem.|52|12|doi:10.1021/ic302273h
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.2.2.22256.47369
title: Record of Attendance Nursing Grand Rounds: End of Life Care and Comfort Care
DOI: 10.5517/ccz3vfb
title: CCDC 897432: Experimental Crystal Structure Determination

description: Related Article: K.Slepokura|2013|Carbohydr.Res.|368|96|doi:10.1016/j.carres.2012.12.020
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/ccz3vgc
title: CCDC 897433: Experimental Crystal Structure Determination

description: Related Article: K.Slepokura|2013|Carbohydr.Res.|368|96|doi:10.1016/j.carres.2012.12.020
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/ccz3w86
title: CCDC 897458: Experimental Crystal Structure Determination

description: Related Article: C.Cheadle,N.Gerasimchuk,C.L.Barnes,S.I.Tyukhtenko,S.Silchenko|2013|Dalton Trans.|42|4931|doi:10.1039/C2DT31924A
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.28559639
title: Data, Codes, and Supplementary Figures for <b><i>"Leveraging Vision Capabilities of Multimodal LLMs for Automated Data Extraction from Plots"</i></b>

description: Data, Codes, and Supplementary Figures for <b><i>"Leveraging Vision Capabilities of Multimodal LLMs for Automated Data Extraction from Plots"</i></b><br><br>https://arxiv.org/abs/2503.12326<br><br><br>This repository contains datasets and tools related to <b>PlotExtract</b>, a pipeline for automated plot digitization using LLM-based vision models. Below is a description of the key components:Dataset Output Files<code><strong>*.out_data</strong></code> - Results of LLM-based visual data extraction from plot images. These files contain the extracted data points in CSV-like format.<code><strong>*.out_code</strong></code> - Python code generated by the LLM to recreate the source plot using the extracted data.<code><strong>*.out_conversation</strong></code> - Full conversations with the LLM conducted by PlotExtract, including prompts and responses.<code><strong>interpolated_*</strong></code> - Visual and statistical comparisons based on interpolation between the LLM-extracted data and the ground-truth. These correspond to the interpolation accuracy assessments described in the paper.<code><strong>pointwise_*</strong></code> - Visual and statistical comparisons on a point-by-point basis between extracted and ground-truth data. These correspond to pointwise accuracy evaluations from the main text.<code><strong>*.stats</strong></code> - Numerical summaries of extraction accuracy, referenced in the associated visual comparisons.<code><strong>*.csv</strong></code> - Manually extracted ground truth data used as reference for evaluating extraction accuracy.<br><br>All of the above files are generated automatically during PlotExtract execution.Published, Synthetic, and chartQA DatasetThe <b>Published Dataset</b> does <i>not</i> include original plot images due to copyright restrictions. Instead, each plot is referenced in <code>source_images.csv</code>, which lists:DOI of the source publicationFigure numberFilename used in this datasetThe <b>Synthetic Dataset</b> includes synthetic plot images, extracted data, generated replots, and evaluation outputs for benchmarking purposes.The <b>chartQA</b><b> Dataset (</b>https://doi.org/10.48550/arXiv.2203.10244) includes chartQA plot images, extracted data, generated replots, and evaluation outputs for benchmarking purposes. There are two equivaent datasets: FULL and CROPPED, the first one containing original images and the second one containing images cropped as much as possible to preserve the plot only and remove additional text.CodesAll source code, including PlotExtract and supporting scripts for evaluation and comparison, is included in <code>MPPolak_DMorgan_PlotExtract_Codes.zip</code>.Each script contains usage instructions in-line and is intended to be self-explanatory for users familiar with Python-based data processing workflows.<br><br>
DOI: 10.6084/m9.figshare.28559639.v2
title: Data, Codes, and Supplementary Figures for <b><i>"Leveraging Vision Capabilities of Multimodal LLMs for Automated Data Extraction from Plots"</i></b>

description: Data, Codes, and Supplementary Figures for <b><i>"Leveraging Vision Capabilities of Multimodal LLMs for Automated Data Extraction from Plots"</i></b><br><br>https://arxiv.org/abs/2503.12326<br><br><br>This repository contains datasets and tools related to <b>PlotExtract</b>, a pipeline for automated plot digitization using LLM-based vision models. Below is a description of the key components:Dataset Output Files<code><strong>*.out_data</strong></code> - Results of LLM-based visual data extraction from plot images. These files contain the extracted data points in CSV-like format.<code><strong>*.out_code</strong></code> - Python code generated by the LLM to recreate the source plot using the extracted data.<code><strong>*.out_conversation</strong></code> - Full conversations with the LLM conducted by PlotExtract, including prompts and responses.<code><strong>interpolated_*</strong></code> - Visual and statistical comparisons based on interpolation between the LLM-extracted data and the ground-truth. These correspond to the interpolation accuracy assessments described in the paper.<code><strong>pointwise_*</strong></code> - Visual and statistical comparisons on a point-by-point basis between extracted and ground-truth data. These correspond to pointwise accuracy evaluations from the main text.<code><strong>*.stats</strong></code> - Numerical summaries of extraction accuracy, referenced in the associated visual comparisons.<code><strong>*.csv</strong></code> - Manually extracted ground truth data used as reference for evaluating extraction accuracy.<br><br>All of the above files are generated automatically during PlotExtract execution.Published, Synthetic, and chartQA DatasetThe <b>Published Dataset</b> does <i>not</i> include original plot images due to copyright restrictions. Instead, each plot is referenced in <code>source_images.csv</code>, which lists:DOI of the source publicationFigure numberFilename used in this datasetThe <b>Synthetic Dataset</b> includes synthetic plot images, extracted data, generated replots, and evaluation outputs for benchmarking purposes.The <b>chartQA</b><b> Dataset (</b>https://doi.org/10.48550/arXiv.2203.10244) includes chartQA plot images, extracted data, generated replots, and evaluation outputs for benchmarking purposes. There are two equivaent datasets: FULL and CROPPED, the first one containing original images and the second one containing images cropped as much as possible to preserve the plot only and remove additional text.CodesAll source code, including PlotExtract and supporting scripts for evaluation and comparison, is included in <code>MPPolak_DMorgan_PlotExtract_Codes.zip</code>.Each script contains usage instructions in-line and is intended to be self-explanatory for users familiar with Python-based data processing workflows.<br><br>
DOI: 10.5517/ccz3w42
title: CCDC 897454: Experimental Crystal Structure Determination

description: Related Article: Minmin Shi, Vincent C. Tung, Jingjing Nie, Hongzheng Chen,Yang Yang|2014|Organic Electronics|15|281|doi:10.1016/j.orgel.2013.11.011
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/ccz3w75
title: CCDC 897457: Experimental Crystal Structure Determination

description: Related Article: C.Cheadle,N.Gerasimchuk,C.L.Barnes,S.I.Tyukhtenko,S.Silchenko|2013|Dalton Trans.|42|4931|doi:10.1039/C2DT31924A
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.28559639.v1
title: Data and Supplementary Information for <b><i>"Leveraging Vision Capabilities of Multimodal LLMs for Automated Data Extraction from Plots"</i></b>

description: Data and Supplementary Information for <b><i>"Leveraging Vision Capabilities of Multimodal LLMs for Automated Data Extraction from Plots"</i></b><br><br>https://arxiv.org/abs/2503.12326<br><br>Within the datasets, files ending in "out_data" contain the results of LLM vision data extraction.<br>Files ending in "out_code" contain the LLM generated core used to recreate the source plot using the extracted data<br>Files ending in "out_conversation" contain the entire conversation with the LLM, as conducted by PlotExtract.<br>Files starting with "interpolated" show the interpolation comparison for each set on each plot, as described in the main text of the paper.<br>Files starting with "pointwise" show the pointwise comparison for each set on each plot, as described in the main text of the paper.<br>Accuracy statistics are present both in the comparison images and in files ending in "stats".<br>The files ending in "csv" contain the manually extracted ground truth.<br>All of these files are generated as PlotExtract is executed.<br><br>The published dataset does not contain the source images, only all of the outputs, due to copyright. Instead all images used are listed in the included spreadsheet with the DOIs of the source document and the Figure number so that they are easily identifiable.<br>All of the codes, including PlotExtract and codes used for evaluation and comparisons are located in MPPolak_DMorgan_PlotExtract_Codes.zip" and they include instructions on usage and should be self-explanatory.
DOI: 10.5517/ccz3w64
title: CCDC 897456: Experimental Crystal Structure Determination

description: Related Article: Qin-Xiang Jia, Hua Tian, En-Qing Gao|2014|Z.Anorg.Allg.Chem.|640|1732|doi:10.1002/zaac.201300528
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/ccz3wkh
title: CCDC 897467: Experimental Crystal Structure Determination

description: Related Article: M.Koike,K.Murakami,T.Fujinami,K.Nishi,N.Matsumoto,Y.Sunatsuki|2013|Inorg.Chim.Acta|399|185|doi:10.1016/j.ica.2013.01.021
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/ccz3wlj
title: CCDC 897468: Experimental Crystal Structure Determination

description: Related Article: M.Koike,K.Murakami,T.Fujinami,K.Nishi,N.Matsumoto,Y.Sunatsuki|2013|Inorg.Chim.Acta|399|185|doi:10.1016/j.ica.2013.01.021
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/ccz3whf
title: CCDC 897465: Experimental Crystal Structure Determination

description: Related Article: M.Koike,K.Murakami,T.Fujinami,K.Nishi,N.Matsumoto,Y.Sunatsuki|2013|Inorg.Chim.Acta|399|185|doi:10.1016/j.ica.2013.01.021
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/ccz3wjg
title: CCDC 897466: Experimental Crystal Structure Determination

description: Related Article: M.Koike,K.Murakami,T.Fujinami,K.Nishi,N.Matsumoto,Y.Sunatsuki|2013|Inorg.Chim.Acta|399|185|doi:10.1016/j.ica.2013.01.021
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/ccz3wfc
title: CCDC 897463: Experimental Crystal Structure Determination

description: Related Article: M.Koike,K.Murakami,T.Fujinami,K.Nishi,N.Matsumoto,Y.Sunatsuki|2013|Inorg.Chim.Acta|399|185|doi:10.1016/j.ica.2013.01.021
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.