cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7293217
title: Monte Carlo simulations of octahedral spin ice

description: Representative datasets for the paper Fragmented spin ice and multi-k ordering in rare-earth antiperovskites. The contents of each file is as follows: <code>loop.zip</code>: Loop-update simulations of dipolar spin ice <code>singlespin.zip</code>: Single-spin-flip simulations of dipolar spin ice <code>transition.zip</code>: High-resolution simulations of dipolar spin ice near ordering transitions <code>exchange.zip</code>: Loop-update simulations of near-neighbour spin ice <code>otsuka.zip</code>: Loop-string simulation of idealised octahedral ice <code>autocorr.zip</code>: Raw Monte Carlo samples for estimating autocorrelation times <code>mcif.zip</code>: mcif files representing the four ordered phases Each zip archive contains a <code>README</code> file explaining its contents and the file formats used.
DOI: 10.18728/igb-fred-771.0
title: MadMacs

description: Mass development of aquatic macrophytes – causes and consequences of macrophyte removal for ecosystem structure, function, and services
DOI: 10.5281/zenodo.7316440
title: Molecular dynamics simulation of the permeation of 5ALA across the lipid bilayers of the stratum corneum

description: Input and output files for US-REST3 MD simulations of the permeation of 5ALA across a lipid bilayer representative of the lipid bilayers of the stratum corneum. Each folder corresponds to US-REST3 and conventional US calculations performer at different distances between the permeant and the centre of mass of the lipid bilayer.
DOI: 10.5281/zenodo.7316439
title: Molecular dynamics simulation of the permeation of 5ALA across the lipid bilayers of the stratum corneum

description: Input and output files for US-REST3 MD simulations of the permeation of 5ALA across a lipid bilayer representative of the lipid bilayers of the stratum corneum. Each folder corresponds to US-REST3 and conventional US calculations performer at different distances between the permeant and the centre of mass of the lipid bilayer.
DOI: 10.5281/zenodo.7138641
title: EBM-PICO error analysis

description: EBM-PICO is a widely used dataset with PICO annotations at two levels: span-level or coarse-grained and entity-level or fine-grained. Span-level annotations encompass the full information about each class. Entity-level annotations cover the more fine-grained information at the entity level, with PICO classes further divided into fine-grained subclasses. For example, the coarse-grained Participant span is further divided into participant age, gender, condition and sample size in the randomised controlled trial. This dataset comes pre-divided into a training set (n=4,933) annotated through crowd-sourcing and an expert annotated gold test set (n=191) for evaluation. The EBM-PICO annotation guidelines caution about variable annotation quality. Abaho et al. developed a framework to post-hoc correct EBM-PICO outcomes annotation inconsistencies. Lee et al. studied annotation span disagreements suggesting variability across the annotators. Low annotation quality in the training dataset is excusable, but the errors in the test set can lead to faulty evaluation of the downstream ML methods. We evaluate 1% of the EBM-PICO training set tokens to gauge the possible reasons for the fine-grained labelling errors and use this exercise to conduct an error-focused PICO re-annotation for the EBM-PICO gold test set.
description: {"references": ["Nye, Benjamin, et al. \"A corpus with multi-level annotations of patients, interventions and outcomes to support language processing for medical literature.\" Proceedings of the conference. Association for Computational Linguistics. Meeting. Vol. 2018. NIH Public Access, 2018.", "Abaho, Micheal, et al. \"Correcting crowdsourced annotations to improve detection of outcome types in evidence based medicine.\" CEUR Workshop Proceedings. Vol. 2429. 2019."]}
DOI: 10.5281/zenodo.7320312
title: EBM-PICO error analysis

description: EBM-PICO is a widely used dataset with PICO annotations at two levels: span-level or coarse-grained and entity-level or fine-grained. Span-level annotations encompass the full information about each class. Entity-level annotations cover the more fine-grained information at the entity level, with PICO classes further divided into fine-grained subclasses. For example, the coarse-grained Participant span is further divided into participant age, gender, condition and sample size in the randomised controlled trial. This dataset comes pre-divided into a training set (n=4,933) annotated through crowd-sourcing and an expert annotated gold test set (n=191) for evaluation. The EBM-PICO annotation guidelines caution about variable annotation quality. Abaho et al. developed a framework to post-hoc correct EBM-PICO outcomes annotation inconsistencies. Lee et al. studied annotation span disagreements suggesting variability across the annotators. Low annotation quality in the training dataset is excusable, but the errors in the test set can lead to faulty evaluation of the downstream ML methods. We evaluate 1% of the EBM-PICO training set tokens to gauge the possible reasons for the fine-grained labelling errors and use this exercise to conduct an error-focused PICO re-annotation for the EBM-PICO gold test set. The upload also contains two zip files containing labelling sources mentioned in the Distant-PICO paper. ds_cto_dict.zip: contains the four distant supervision dictionaries (P: participant.txt, I = intervention.txt, intervetion_syn.txt, O: outcome.txt) generated from clinicaltrials.gov using the methodology described in Distant-CTO. handcrafted_dictionaries.zip: contains three files gender_sexuality.txt: contains a list of possible genders and sexual orientations found across the web. The list is not comprehensive. endpoints_dict.txt: contains outcome names and the names of questionnaires used to measure outcomes assembled from PROM questionnaires and PROMs. comparator_dict: contains a list of idiosyncratic comparator terms like a sham, saline, placebo, etc., compiled from the literature search. The list is not comprehensive.
description: {"references": ["Nye, Benjamin, et al. \"A corpus with multi-level annotations of patients, interventions and outcomes to support language processing for medical literature.\" Proceedings of the conference. Association for Computational Linguistics. Meeting. Vol. 2018. NIH Public Access, 2018.", "Abaho, Micheal, et al. \"Correcting crowdsourced annotations to improve detection of outcome types in evidence based medicine.\" CEUR Workshop Proceedings. Vol. 2429. 2019."]}
DOI: 10.34740/kaggle/dsv/4512771
title: MymefishdatasetV1
DOI: 10.22002/pn9de-cry27
title: TARDISS Partial Column Retrieval Dataset

description: Partial column (surface to 2 km and 2km to top of atmosphere) carbon dioxide and carbon monoxide data for North American TCCON sites.
DOI: 10.5519/qd.r9tbiaa1
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (8 records)
DOI: 10.5517/ccdc.csd.cc285yyc
title: CCDC 2091103: Experimental Crystal Structure Determination

description: Related Article: Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Lixiong Dai, Yi-Shan Yao, Qiong-Hua Jin|2022|CrystEngComm|24|7739|doi:10.1039/D2CE01177H
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.cc285yzd
title: CCDC 2091104: Experimental Crystal Structure Determination

description: Related Article: Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Lixiong Dai, Yi-Shan Yao, Qiong-Hua Jin|2022|CrystEngComm|24|7739|doi:10.1039/D2CE01177H
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.cc285z0g
title: CCDC 2091105: Experimental Crystal Structure Determination

description: Related Article: Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Lixiong Dai, Yi-Shan Yao, Qiong-Hua Jin|2022|CrystEngComm|24|7739|doi:10.1039/D2CE01177H
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.cc285z2j
title: CCDC 2091107: Experimental Crystal Structure Determination

description: Related Article: Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Lixiong Dai, Yi-Shan Yao, Qiong-Hua Jin|2022|CrystEngComm|24|7739|doi:10.1039/D2CE01177H
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.cc285z3k
title: CCDC 2091108: Experimental Crystal Structure Determination

description: Related Article: Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Lixiong Dai, Yi-Shan Yao, Qiong-Hua Jin|2022|CrystEngComm|24|7739|doi:10.1039/D2CE01177H
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.cc29g32z
title: CCDC 2128710: Experimental Crystal Structure Determination

description: Related Article: Mateusz Gołdyn, Julia Skowronek, Anna Komasa, Elżbieta Bartoszak-Adamska, Aneta Lewandowska, Zofia Dega-Szafran, Grzegorz Cofta|2022|CrystEngComm|24|7821|doi:10.1039/D2CE00760F
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.cc29g330
title: CCDC 2128711: Experimental Crystal Structure Determination

description: Related Article: Mateusz Gołdyn, Julia Skowronek, Anna Komasa, Elżbieta Bartoszak-Adamska, Aneta Lewandowska, Zofia Dega-Szafran, Grzegorz Cofta|2022|CrystEngComm|24|7821|doi:10.1039/D2CE00760F
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.cc29g341
title: CCDC 2128712: Experimental Crystal Structure Determination

description: Related Article: Mateusz Gołdyn, Julia Skowronek, Anna Komasa, Elżbieta Bartoszak-Adamska, Aneta Lewandowska, Zofia Dega-Szafran, Grzegorz Cofta|2022|CrystEngComm|24|7821|doi:10.1039/D2CE00760F
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.cc28632p
title: CCDC 2091231: Experimental Crystal Structure Determination

description: Related Article: Aqsa Bilal, Arshad Mehmood, Sajida Noureen, Claude Lecomte, Maqsood Ahmed|2022|CrystEngComm|24|7758|doi:10.1039/D2CE01179D
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.cc28633q
title: CCDC 2091232: Experimental Crystal Structure Determination

description: Related Article: Aqsa Bilal, Arshad Mehmood, Sajida Noureen, Claude Lecomte, Maqsood Ahmed|2022|CrystEngComm|24|7758|doi:10.1039/D2CE01179D
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.cc2c04vd
title: CCDC 2174893: Experimental Crystal Structure Determination

description: Related Article: Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Lixiong Dai, Yi-Shan Yao, Qiong-Hua Jin|2022|CrystEngComm|24|7739|doi:10.1039/D2CE01177H
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.cc2c05wg
title: CCDC 2174925: Experimental Crystal Structure Determination

description: Related Article: Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Lixiong Dai, Yi-Shan Yao, Qiong-Hua Jin|2022|CrystEngComm|24|7739|doi:10.1039/D2CE01177H
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.cc2c05vf
title: CCDC 2174924: Experimental Crystal Structure Determination

description: Related Article: Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Lixiong Dai, Yi-Shan Yao, Qiong-Hua Jin|2022|CrystEngComm|24|7739|doi:10.1039/D2CE01177H
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.cc2c2gvs
title: CCDC 2177125: Experimental Crystal Structure Determination

description: Related Article: Yi-xin Wang, Jing-hui Zhou, Jun Xiong, Wan-qi Huang, Quan Li, Xue Min, Ming Li|2022|CrystEngComm|24|7845|doi:10.1039/D2CE01162J
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.cc2c2gwt
title: CCDC 2177126: Experimental Crystal Structure Determination

description: Related Article: Yi-xin Wang, Jing-hui Zhou, Jun Xiong, Wan-qi Huang, Quan Li, Xue Min, Ming Li|2022|CrystEngComm|24|7845|doi:10.1039/D2CE01162J
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.cc2c36l9
title: CCDC 2177830: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36mb
title: CCDC 2177831: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36nc
title: CCDC 2177832: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36pd
title: CCDC 2177833: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36qf
title: CCDC 2177834: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36rg
title: CCDC 2177835: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36sh
title: CCDC 2177836: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36tj
title: CCDC 2177837: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36vk
title: CCDC 2177838: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.cc2c36wl
title: CCDC 2177839: Experimental Crystal Structure Determination

description: Related Article: Alessio Riccobono, Adrian C. Whitwood, Rachel R. Parker, Sam Hart, Andrea Pace, John M. Slattery, Ivana Pibiri, Duncan W. Bruce|2022|CrystEngComm|24|7852|doi:10.1039/D2CE01354A
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.