cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc4nlbp
title: CCDC 138952: Experimental Crystal Structure Determination

description: Related Article: N.Wiberg, H.Auer, W.Niedermayer, H.Noth, H.Schwenk-Kircher, K.Polborn|2000|J.Organomet.Chem.|612|141|doi:10.1016/S0022-328X(00)00442-3
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/cc4nlcq
title: CCDC 138953: Experimental Crystal Structure Determination

description: Related Article: N.Wiberg, H.Auer, W.Niedermayer, H.Noth, H.Schwenk-Kircher, K.Polborn|2000|J.Organomet.Chem.|612|141|doi:10.1016/S0022-328X(00)00442-3
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/cc4nlfs
title: CCDC 138955: Experimental Crystal Structure Determination

description: Related Article: N.Wiberg, H.Auer, W.Niedermayer, H.Noth, H.Schwenk-Kircher, K.Polborn|2000|J.Organomet.Chem.|612|141|doi:10.1016/S0022-328X(00)00442-3
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/cc4nl8m
title: CCDC 138950: Experimental Crystal Structure Determination

description: Related Article: N.Wiberg, H.Auer, W.Niedermayer, H.Noth, H.Schwenk-Kircher, K.Polborn|2000|J.Organomet.Chem.|612|141|doi:10.1016/S0022-328X(00)00442-3
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/cc4nrs9
title: CCDC 139121: Experimental Crystal Structure Determination

description: Related Article: N.Wiberg, H.Auer, W.Niedermayer, H.Noth, H.Schwenk-Kircher, K.Polborn|2000|J.Organomet.Chem.|612|141|doi:10.1016/S0022-328X(00)00442-3
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/cc4nl6k
title: CCDC 138948: Experimental Crystal Structure Determination

description: Related Article: N.Wiberg, H.Auer, W.Niedermayer, H.Noth, H.Schwenk-Kircher, K.Polborn|2000|J.Organomet.Chem.|612|141|doi:10.1016/S0022-328X(00)00442-3
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/cc4ngw3
title: CCDC 138845: Experimental Crystal Structure Determination

description: Related Article: N.Wiberg, H.Auer, W.Niedermayer, H.Noth, H.Schwenk-Kircher, K.Polborn|2000|J.Organomet.Chem.|612|141|doi:10.1016/S0022-328X(00)00442-3
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/cc4nl7l
title: CCDC 138949: Experimental Crystal Structure Determination

description: Related Article: N.Wiberg, H.Auer, W.Niedermayer, H.Noth, H.Schwenk-Kircher, K.Polborn|2000|J.Organomet.Chem.|612|141|doi:10.1016/S0022-328X(00)00442-3
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/cc4pnl1
title: CCDC 139983: Experimental Crystal Structure Determination

description: Related Article: W.H.Ojala, J.M.Ostman, C.R.Ojala|2000|Carbohydr.Res.|326|104|doi:10.1016/S0008-6215(00)00026-4
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/cc4pnm2
title: CCDC 139984: Experimental Crystal Structure Determination

description: Related Article: W.H.Ojala, J.M.Ostman, C.R.Ojala|2000|Carbohydr.Res.|326|104|doi:10.1016/S0008-6215(00)00026-4
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/cc4pnn3
title: CCDC 139985: Experimental Crystal Structure Determination

description: Related Article: W.H.Ojala, J.M.Ostman, C.R.Ojala|2000|Carbohydr.Res.|326|104|doi:10.1016/S0008-6215(00)00026-4
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/cc4pnp4
title: CCDC 139986: Experimental Crystal Structure Determination

description: Related Article: W.H.Ojala, J.M.Ostman, C.R.Ojala|2000|Carbohydr.Res.|326|104|doi:10.1016/S0008-6215(00)00026-4
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/cc4wcbp
title: CCDC 145462: Experimental Crystal Structure Determination

description: Related Article: R.D.Chambers, R.W.Fuss, R.C.H.Spink, M.P.Greenhall, A.M.Kenwright, A.S.Batsanov, J.A.K.Howard|2000|J.Chem.Soc.,Perkin Trans.1||1623|doi:10.1039/a909777e
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/cc4wccq
title: CCDC 145463: Experimental Crystal Structure Determination

description: Related Article: R.D.Chambers, R.W.Fuss, R.C.H.Spink, M.P.Greenhall, A.M.Kenwright, A.S.Batsanov, J.A.K.Howard|2000|J.Chem.Soc.,Perkin Trans.1||1623|doi:10.1039/a909777e
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/cc4wcdr
title: CCDC 145464: Experimental Crystal Structure Determination

description: Related Article: R.D.Chambers, R.W.Fuss, R.C.H.Spink, M.P.Greenhall, A.M.Kenwright, A.S.Batsanov, J.A.K.Howard|2000|J.Chem.Soc.,Perkin Trans.1||1623|doi:10.1039/a909777e
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/cc51qkg
title: CCDC 150615: Experimental Crystal Structure Determination

description: Related Article: J.R.Dilworth, D.Morales, Yifan Zheng|2000|J.Chem.Soc.,Dalton Trans.||3007|doi:10.1039/b005588n
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/cc51qlh
title: CCDC 150616: Experimental Crystal Structure Determination

description: Related Article: J.R.Dilworth, D.Morales, Yifan Zheng|2000|J.Chem.Soc.,Dalton Trans.||3007|doi:10.1039/b005588n
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/cc51qmj
title: CCDC 150617: Experimental Crystal Structure Determination

description: Related Article: J.R.Dilworth, D.Morales, Yifan Zheng|2000|J.Chem.Soc.,Dalton Trans.||3007|doi:10.1039/b005588n
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: 10.25574/24786
title: Chandra X-ray Observatory ObsId 24786

description: Measuring the total black hole mass of a binary quasar
DOI: 10.5281/zenodo.7871689
title: An Exploratory Evaluation of Continuous Feedback to Enhance Machine Learning Code Smell Detection

description: Context: Code smells are symptoms of bad design choices implemented on the source code. To manage and enhance software quality, it is important to be aware of code smells and refactor them whenever possible. As a result, several code smell detection tools and techniques have been proposed over the years. These tools and techniques present different strategies to detect code smells. More recently, machine learning algorithms have also been proposed to support code smell detection. However, we lack empirical evidence on how expert feedback could improve detection of these machine learning based techniques. Objective: This paper aims to propose and evaluate a machine-learning based strategy to improve detection of code smells by means of continuous feedback provided by the system expert. Method: To evaluate the strategy, we follow an experimental design to compare results of the detection before and after the feedback, both when feedback is provided at once and continuously. We focus on four code smells - God Class, Long Method, Feature Envy, and Refused Bequest - detected in twenty Java systems by using five code smell detection tools. We also extracted class- and method-level metrics from the systems for training the machine learning algorithms. Results: We observed that continuous feedback improves the performance of code smell detection. For the detection of God Class, a code smell with a detection performance initially good, we achieved an average improvement of 0.13 in terms of F1. For Refused Bequest, another class-level code smell, we achieved an average improvement of 0.58 in terms of F1 after all interactions of the strategy. For the method-level code smells, Long Method and Feature Envy, we achieved an average improvement of 0.66 and 0.72 in terms of F1, respectively. Conclusions: Our promising results are a stepping stone towards the development of tools relying on continuous feedback for machine learning detection of code smells.
DOI: 10.25574/24971
title: Chandra X-ray Observatory ObsId 24971

description: Measuring the total black hole mass of a binary quasar
DOI: 10.15468/dl.3z984e
title: Occurrence Download

description: A dataset containing 41233 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is one of (Human Observation, Machine Observation, Occurrence evidence, Observation)",
 "TaxonKey is one of (Passerina versicolor)",
 "Country is one of (Bermuda, Canada, Greenland, Saint Pierre and Miquelon, United States of America)"
 ]
}

 The dataset includes 41233 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0087072-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mznb66
title: Occurrence Download

description: A dataset containing 3584 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Chamaeza ruficauda)",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "License is one of (CC-BY 4.0, CC0 1.0)"
 ]
}

 The dataset includes 3584 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0087073-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.d6w2mk
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Phragmites australis",
 "Country is Pakistan",
 "HasCoordinate is true"
 ]
}

 The dataset includes 20 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0079068-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nkaqdb
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is one of (Human Observation, Machine Observation, Occurrence evidence, Observation)",
 "TaxonKey is one of (Ardea cocoi)",
 "Country is one of (Algeria, Angola, Benin, Botswana, British Indian Ocean Territory, Burkina Faso, Burundi, Cabo Verde, Cameroon, Central African Republic, Chad, Comoros, Congo, Congo, Democratic Republic of the, Côte d’Ivoire, Djibouti, Egypt, Equatorial Guinea, Eritrea, Eswatini, Ethiopia, French Southern Territories, Gabon, Gambia, Ghana, Guinea, Guinea-Bissau, Kenya, Lesotho, Liberia, Libya, Madagascar, Malawi, Mali, Mauritania, Mauritius, Mayotte, Morocco, Mozambique, Namibia, Niger, Nigeria, Réunion, Rwanda, Saint Helena, Ascension and Tristan da Cunha, Sao Tome and Principe, Senegal, Seychelles, Sierra Leone, Somalia, South Africa, South Sudan, Sudan, Tanzania, United Republic of, Togo, Tunisia, Uganda, Western Sahara, Zambia, Zimbabwe)"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0079064-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9qj9de
title: Occurrence Download

description: A dataset containing 660490 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is iNaturalist Research-grade Observations",
 "Geometry POLYGON((-109.059 36.992,-102.042 36.992,-102.042 41.003,-109.059 41.003,-109.059 36.992))",
 "Year 2020-2025"
 ]
}

 The dataset includes 660490 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010539-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/3f6-tbc-dy0
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/m4t-hbm-n3n
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/fg1-ver-rre
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/jjv-hsl-51w
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/flh-k9n-tjj
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/jwe-lvr-qjg
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/gzb-6xk-4l7
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/q16-2jy-8ae
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/2sl-blt-tcb
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/wsp-9qe-yvb
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/yq0-5b0-x9a
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/q4s-7js-2sg
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/wly-nse-w61
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/tc6-ft6-hzj
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/lbx-sk7-966
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/vhs-qkq-tkf
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/tl5-4gk-b8p
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/y8w-ktn-515
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/gyc-b7d-lem
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/mmt-m2l-x7r
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.1285/i15900932v44n1p1
title: An application of a method of summability to Fourier series

description: Applying $r$-repeated de la Vallée Poussin sums, we have proved four theorems which show the upper bound of the $r$-repeated de la Vall\'ee Poussin kernel, their convergence at a point, the deviation between a continuous function and the $r$-repeated de la Vallée Poussin sums of partial sums of its Fourier series, and finally we determine the degree of approximation of functions belonging to ordinary Lipschitz class.
DOI: 10.5281/zenodo.15530410
title: ED-MS MicroED: supplementary single crystal XRD structures of papain crystals soaked with mixtures of natural product ligands

description: This deposition contains structures of papain crystals soaked with mixtures of natural product ligands, primarily analogues of the epoxide-based cysteine protease inhibitor E-64. All subdirectories in the uploaded .zip file include structure coordinates in PDB and mmCIF file formats, structure factors in MTZ file format, and preliminary PDB validation reports from the wwPDB validation server. All included structures were determined by single crystal X-ray diffraction.

These data are associated wth the manuscript preprint: Vlahakis et al. 2025. Combining MicroED and native mass spectrometry for structural discovery of enzyme-biosynthetic inhibitor complexes. While these structures are presented for analysis purposes in the report, they represent cases where observed ligand density was generally insufficient for the confident modeling of a ligand into the structure, and as such were not deposited in the PDB. Instead, they are made available here.
DOI: 10.5281/zenodo.15530411
title: ED-MS MicroED: supplementary single crystal XRD structures of papain crystals soaked with mixtures of natural product ligands

description: This deposition contains structures of papain crystals soaked with mixtures of natural product ligands, primarily analogues of the epoxide-based cysteine protease inhibitor E-64. All subdirectories in the uploaded .zip file include structure coordinates in PDB and mmCIF file formats, structure factors in MTZ file format, and preliminary PDB validation reports from the wwPDB validation server. All included structures were determined by single crystal X-ray diffraction.

These data are associated wth the manuscript preprint: Vlahakis et al. 2025. Combining MicroED and native mass spectrometry for structural discovery of enzyme-biosynthetic inhibitor complexes. While these structures are presented for analysis purposes in the report, they represent cases where observed ligand density was generally insufficient for the confident modeling of a ligand into the structure, and as such were not deposited in the PDB. Instead, they are made available here.