cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2nfhj4
title: CCDC 2455836: Experimental Crystal Structure Determination

description: Related Article: Qiang-Qiang Jia, Gele Teri, Qi-Fang Zhou, Jia-Qi Luo, Hao-Fei Ni, Pei-Zhi Huang, Pei-Guo Liu, Lei Pan, Chang-Feng Wang, Zunqi Liu, Zhi-Xu Zhang, Yi Zhang, Da-Wei Fu|2025|Angew.Chem.,Int.Ed.|64|e202514669|doi:10.1002/anie.202514669
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.cc2nfhk5
title: CCDC 2455837: Experimental Crystal Structure Determination

description: Related Article: Qiang-Qiang Jia, Gele Teri, Qi-Fang Zhou, Jia-Qi Luo, Hao-Fei Ni, Pei-Zhi Huang, Pei-Guo Liu, Lei Pan, Chang-Feng Wang, Zunqi Liu, Zhi-Xu Zhang, Yi Zhang, Da-Wei Fu|2025|Angew.Chem.,Int.Ed.|64|e202514669|doi:10.1002/anie.202514669
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.cc2nfhl6
title: CCDC 2455838: Experimental Crystal Structure Determination

description: Related Article: Qiang-Qiang Jia, Gele Teri, Qi-Fang Zhou, Jia-Qi Luo, Hao-Fei Ni, Pei-Zhi Huang, Pei-Guo Liu, Lei Pan, Chang-Feng Wang, Zunqi Liu, Zhi-Xu Zhang, Yi Zhang, Da-Wei Fu|2025|Angew.Chem.,Int.Ed.|64|e202514669|doi:10.1002/anie.202514669
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.cc2qdg7v
title: CCDC 2514417: Experimental Crystal Structure Determination

description: Related Article: li zupei|2025|CSD Communication|||
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.17935132
title: GMT file for Pan troglodytes pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935133
title: GMT file for Populus trichocarpa pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935134
title: GMT file for Populus trichocarpa pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17438086
title: DATASET: Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy

description: From foundation to fine-tuning: Advancing bulk-phase molecular dynamics at ab initio accuracy

This dataset accompanies the publication “Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy.”It contains fine-tuned and foundation machine learning interatomic potentials (MLIPs) across five major frameworks MACE, GRACE, SevenNet, MatterSim, and ORB for seven representative chemical systems (including MoS₂, KOH, Li₁₃Si₄, and others).  The repository includes model weights, configuration files, training logs, and reference data used for benchmarking energy, force, and diffusion accuracy.  These data support the study’s findings that fine-tuned foundation models can achieve near-_ab initio_ accuracy in molecular dynamics while maintaining nanosecond-scale efficiency.
DOI: 10.5281/zenodo.17438087
title: DATASET: Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy

description: From foundation to fine-tuning: Advancing bulk-phase molecular dynamics at ab initio accuracy

This dataset accompanies the publication “Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy.”It contains fine-tuned and foundation machine learning interatomic potentials (MLIPs) across five major frameworks MACE, GRACE, SevenNet, MatterSim, and ORB for seven representative chemical systems (including MoS₂, KOH, Li₁₃Si₄, and others).  The repository includes model weights, configuration files, training logs, and reference data used for benchmarking energy, force, and diffusion accuracy.  These data support the study’s findings that fine-tuned foundation models can achieve near-_ab initio_ accuracy in molecular dynamics while maintaining nanosecond-scale efficiency.
DOI: 10.5281/zenodo.17935135
title: GMT file for Rattus norvegicus pathways

description: Monthly data release from WikiPathways.org
DOI: 10.6084/m9.figshare.30882509
title: Genome-wide Identification of Adaptive Genes for Kiwifruit Leaf Surface and Apoplast Colonization in Pseudomonas syringae pv. actinidiae

description: Bacterial canker of kiwifruit, caused by Pseudomonas syringae pv. actinidiae (<i>Psa</i>), poses a serious threat to the global kiwifruit industry. The leaf serves as a critical interface for systemic infection by Psa, comprising two contiguous yet distinct niches: the leaf surface (epiphytic habitat), which is nutrient-poor and often subjected to desiccation stress, and the apoplast (endophytic habitat), which is laden with host immune defenses. However, the comprehensive genetic basis required for Psa to successfully colonize and traverse this interface remains poorly understood. Here, we employed genome-wide transposon insertion sequencing to systematically profile the fitness genes of Psa under leaf surface and apoplastic conditions. We identified 661 growth-essential genes and further revealed distinct genetic strategies employed by Psa to adapt to these contrasting microenvironments: during leaves surface colonization, 224 key genes were primarily involved in scarce nitrogen source assimilation and osmotic homeostasis; whereas in the apoplast, 1,007 conditionally critical genes were predominantly associated with energy metabolism and oxidative stress response. Phenotypic assays validated the critical roles of multiple candidate genes (e.g., FilR, FleQ) in pathogenicity and colonization, demonstrating that Psa employs a coordinated regulation of motility, and niche-specific factors to successfully adapt to host environments. This study presents the first genome-scale mapping of the genetic adaptation landscape of Psa at a key plant–pathogen interface, providing a valuable genetic resource and theoretical foundation for elucidating its pathogenic mechanisms and developing targeted control strategies.
DOI: 10.6084/m9.figshare.30882509.v1
title: Genome-wide Identification of Adaptive Genes for Kiwifruit Leaf Surface and Apoplast Colonization in Pseudomonas syringae pv. actinidiae

description: Bacterial canker of kiwifruit, caused by Pseudomonas syringae pv. actinidiae (<i>Psa</i>), poses a serious threat to the global kiwifruit industry. The leaf serves as a critical interface for systemic infection by Psa, comprising two contiguous yet distinct niches: the leaf surface (epiphytic habitat), which is nutrient-poor and often subjected to desiccation stress, and the apoplast (endophytic habitat), which is laden with host immune defenses. However, the comprehensive genetic basis required for Psa to successfully colonize and traverse this interface remains poorly understood. Here, we employed genome-wide transposon insertion sequencing to systematically profile the fitness genes of Psa under leaf surface and apoplastic conditions. We identified 661 growth-essential genes and further revealed distinct genetic strategies employed by Psa to adapt to these contrasting microenvironments: during leaves surface colonization, 224 key genes were primarily involved in scarce nitrogen source assimilation and osmotic homeostasis; whereas in the apoplast, 1,007 conditionally critical genes were predominantly associated with energy metabolism and oxidative stress response. Phenotypic assays validated the critical roles of multiple candidate genes (e.g., FilR, FleQ) in pathogenicity and colonization, demonstrating that Psa employs a coordinated regulation of motility, and niche-specific factors to successfully adapt to host environments. This study presents the first genome-scale mapping of the genetic adaptation landscape of Psa at a key plant–pathogen interface, providing a valuable genetic resource and theoretical foundation for elucidating its pathogenic mechanisms and developing targeted control strategies.
DOI: 10.6084/m9.figshare.30882509.v2
title: Genome-wide Identification of Adaptive Genes for Kiwifruit Leaf Surface and Apoplast Colonization in Pseudomonas syringae pv. actinidiae

description: Bacterial canker of kiwifruit, caused by Pseudomonas syringae pv. actinidiae (<i>Psa</i>), poses a serious threat to the global kiwifruit industry. The leaf serves as a critical interface for systemic infection by Psa, comprising two contiguous yet distinct niches: the leaf surface (epiphytic habitat), which is nutrient-poor and often subjected to desiccation stress, and the apoplast (endophytic habitat), which is laden with host immune defenses. However, the comprehensive genetic basis required for Psa to successfully colonize and traverse this interface remains poorly understood. Here, we employed genome-wide transposon insertion sequencing to systematically profile the fitness genes of Psa under leaf surface and apoplastic conditions. We identified 661 growth-essential genes and further revealed distinct genetic strategies employed by Psa to adapt to these contrasting microenvironments: during leaves surface colonization, 224 key genes were primarily involved in scarce nitrogen source assimilation and osmotic homeostasis; whereas in the apoplast, 1,007 conditionally critical genes were predominantly associated with energy metabolism and oxidative stress response. Phenotypic assays validated the critical roles of multiple candidate genes (e.g., FilR, FleQ) in pathogenicity and colonization, demonstrating that Psa employs a coordinated regulation of motility, and niche-specific factors to successfully adapt to host environments. This study presents the first genome-scale mapping of the genetic adaptation landscape of Psa at a key plant–pathogen interface, providing a valuable genetic resource and theoretical foundation for elucidating its pathogenic mechanisms and developing targeted control strategies.
DOI: 10.5281/zenodo.17935136
title: GMT file for Saccharomyces cerevisiae pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935137
title: GMT file for Solanum lycopersicum pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935138
title: GMT file for Sus scrofa pathways

description: Monthly data release from WikiPathways.org
DOI: 10.6084/m9.figshare.30882534.v1
title: Two new <i>α</i>-pyrone derivatives from the marine-derived <i>Streptomyces</i> sp. SYPHU 0003

description: Four <i>α</i>-pyrone derivatives (<b>1–4</b>) were isolated from marine-derived <i>Streptomyces</i> sp. SYPHU 0003, among which two new compounds (<b>1</b> and <b>2</b>). The structures and absolute configurations of compounds <b>1–4</b> were established by comprehensive spectroscopic analyses (MS and NMR), combined with ECD calculations and modified Mosher′s method. Antibacterial activity revealed that compounds <b>1–4</b> exhibited identical activity against <i>Acinetobacter baumannii</i> with the MIC values of 64 μg mL<sup>−1</sup>.
DOI: 10.6084/m9.figshare.30882534
title: Two new <i>α</i>-pyrone derivatives from the marine-derived <i>Streptomyces</i> sp. SYPHU 0003

description: Four <i>α</i>-pyrone derivatives (<b>1–4</b>) were isolated from marine-derived <i>Streptomyces</i> sp. SYPHU 0003, among which two new compounds (<b>1</b> and <b>2</b>). The structures and absolute configurations of compounds <b>1–4</b> were established by comprehensive spectroscopic analyses (MS and NMR), combined with ECD calculations and modified Mosher′s method. Antibacterial activity revealed that compounds <b>1–4</b> exhibited identical activity against <i>Acinetobacter baumannii</i> with the MIC values of 64 μg mL<sup>−1</sup>.
DOI: 10.15151/esrf-es-2297672084
title: Structure determination of new complexes for DNA Gyrase from Mycobacterium tuberculosis

description: Fluoroquinolones, particularly Moxifloxacin (MFX) and Levofloxacin (LFX) have been
gaining prominence in the context of tuberculosis treatment [1] and their use has been
recently recommended by WHO [2]. This class of drugs acts upon bacterial type II and IV
topoisomerases and DNA Gyrase [3]. Nevertheless, differently than other bacterial species,
Mycobacterium tuberculosis (MTB) does not possess type IV topoisomerases, and only
DNA gyrase, a type II topoisomerase. Since fluoroquinolones are already part of the
current treatment regimens established for MTB infection, being the most prominent
second-line drug used, many fluoroquinolones resistant MTB strains have already been
reported in the literature. Therefore, there is an urgent need to identify and validate novel
molecules that can target DNA gyrase interacting in novel binding sites, in order to have
more therapeutic options in cases of resistance, or help shorten the current treatment
regimen for tuberculosis.
DOI: 10.5281/zenodo.7718895
title: GMT file for Sus scrofa pathways

description: Monthly data release from WikiPathways.org
DOI: 10.15151/esrf-es-2267523017
title: Conformational change of chitosan chains upon solvent shifting for nanoprecipitation

description: Nanoprecipitation (Ouzo effect) is an efficient method to create polymer nanomaterials by adding an anti-solvent to a polymer solution, causing nanoparticle formation. Chitosan, a biocompatible polysaccharide, shows promise in applications like drug delivery and tissue engineering, but traditional preparation methods are complex. This project focuses on preparing chitosan nanoparticles via nanoprecipitation in water/acetone mixtures, examining the effect of chitosan structure (acetylation and molar mass) on the process. We aim to understand nanoprecipitation mechanisms, nanoparticle size control, and phase separation. SAXS will be mainly used to study chitosan conformation and nanoparticle formation. The results will reveal the driving forces for nanostructuration, particle growth, and the role of solvent composition. Experiments will be conducted on D2AM beamline with a custom setup for acetone addition in various chitosan solutions and suspensions.
DOI: 10.15151/esrf-es-2267526711
title: Structural analysis of historical materials

description: This proposal is a continuation of the HG-172, HG-213 and HG-237 BAG experiments, a new access route to the ESRF structural analysis capacities for the Heritage
Science community. The upgrade to the ESRF-EBS was the triggering element to propose a single block allocation group (BAG). Two complementary analytical
configurations are used in the BAG: High angular resolution XRD (ID22) and High lateral resolution XRD (ID13). The combination of these two beamlines
generates precious clues on the origin, processing and degradation of historical materials. By relying on the new analytical capacities of the EBS combined with
optimized access route, sample preparation procedures and processing pipelines, the Heritage BAG has proven to be a very efficient way to increase the output
of the Cultural Heritage community, to reinforce a scientific network of expert users structured around the ESRF, and to initiate new European collaborations in
Heritage Science.
DOI: 10.5281/zenodo.17935141
title: GMT file for Zea mays pathways

description: Monthly data release from WikiPathways.org
DOI: 10.15151/esrf-es-2266935027
title: 2D-CdZnTe detector prototype characterization for simulation validation

description: A simulation tool aiming at reproducing photon-counting detectors behavior is in development as part of a CIFRE thesis conducted within the imXgam team at the Centre de Physique des Particules de Marseille (CPPM). This simulation integrates models of charge dynamics, fluorescence and pile-up. We require a synchrotron beam time that will allow us to disentangle each effect impacting performance of a CdZnTe-based prototype provided by Detection Technology (DT). 
We expect to demonstrate the validity of our models by comparing experimental and simulation results. We want the outcome of this study to results in a coherent and well-documented simulation of CdZnTe-based detector with results to be published in a scientific article.
DOI: 10.15151/esrf-es-2266940644
title: in situ photon-in-photon-out spectroscopic studies with high temporal, spatial and energy resolution during emergence of transition metal su

description: Today’s emerging questions in colloidal science go far beyond the precise control of size. The synthetic and theoretical efforts focus on a wide range of nanomaterials with unique electronic properties as they carry on a potential to have impact on highly relevant societal themes ranging from electronic devices, energy conversion to energy storage. The particularly important recent examples include the transition metalchalcogenides (TMS), and nitrides (TMN). In this context studying the electronic structure of the central metal atom and differentiating between various metal ligands during synthesis has become of paramount importance for the chemistry of materials.
The new high-energy resolution emission spectrometers (microXES and tender) at ESRF enable in situ XES experiments with high energy, time and spatial resolution. However, what is missing is a dedicated sample environment for on-line monitoring of the syntheses of nanostructure in solution at the relevant conditions.
DOI: 10.5281/zenodo.17935144
title: GPML files for Acetobacterium woodii pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935147
title: GPML files for Anopheles gambiae pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935148
title: GPML files for Arabidopsis thaliana pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935149
title: GPML files for Bacillus subtilis pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935150
title: GPML files for Beta vulgaris pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935151
title: GPML files for Bos taurus pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935156
title: GPML files for Brassica napus pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935159
title: GPML files for Caenorhabditis elegans pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935166
title: GPML files for Canis familiaris pathways

description: Monthly data release from WikiPathways.org
DOI: 10.48573/g8g7-2d34
title: TraCiSS: School Teachers Survey-2025, Joint Dataset
DOI: 10.48573/r2jc-x427
title: TraCiSS: School Teachers Survey-2025, Joint Dataset
DOI: 10.5281/zenodo.17935171
title: GPML files for Caulobacter vibrioides pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935172
title: GPML files for Citrus sinensis pathways

description: Monthly data release from WikiPathways.org
DOI: 10.5281/zenodo.17935173
title: GPML files for Coffea arabica pathways

description: Monthly data release from WikiPathways.org
DOI: 10.15468/dl.adrnpb
title: Occurrence Download

description: A dataset containing 417 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is India",
 "OccurrenceStatus is Present",
 "TaxonKey is Piper nigrum",
 "Year 1980-2025"
 ]
}

 The dataset includes 417 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0053047-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xnmkgq
title: Occurrence Download

description: A dataset containing 159231 species occurrences available in GBIF matching the query:
{
 "Geometry" : [
 "POLYGON ((27.037710663584164 -26.613184865903435, 27.515987864382733 -26.613184865903435, 27.515987864382733 -26.208788969489373, 27.037710663584164 -26.208788969489373, 27.037710663584164 -26.613184865903435))"
 ]
}

 The dataset includes 159231 records from 57 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0053034-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.djbn9v
title: Occurrence Download

description: A dataset containing 519190569 species occurrences available in GBIF matching the query:
{
 "and" : [
 "OccurrenceStatus is Present",
 "TaxonKey is Tracheophyta"
 ]
}

 The dataset includes 519190569 records from 17106 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0052948-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.12538321
title: Trento 1911 - Building 1089

description: Coordinates: N/A Length: 11.88 mWidth: 9.05 mHeight: 10.31 mPoints: 8 Vertices: 36 Primitives: 12 Main Files:
Filename.glb.objbuilding_1089.glbLinkbuilding_1089.objLinkThumbnails:
Perspective1000x1000512x512256x256128x128Perspective 1LinkLinkLinkLinkPerspective 2LinkLinkLinkLinkPerspective 3LinkLinkLinkLinkPerspective 4LinkLinkLinkLinkPerspective TopLinkLinkLinkLinkChangelog:   - v0.0.2: Thumbnails added, Description updated with Link Tables.
DOI: 10.5281/zenodo.12695421
title: Trento 1911 - Building 1089

description: Coordinates: N/A Length: 11.88 mWidth: 9.05 mHeight: 10.31 mPoints: 8 Vertices: 36 Primitives: 12 Main Files:
Filename.glb.xml.objbuilding_1089.glbLinkbuilding_1089.objLink11569727_edm.xmlLink11569727_metsmods.xmlLinkThumbnails:
Perspective1000x1000512x512256x256128x128Perspective 1LinkLinkLinkLinkPerspective 2LinkLinkLinkLinkPerspective 3LinkLinkLinkLinkPerspective 4LinkLinkLinkLinkPerspective TopLinkLinkLinkLinkChangelog:   - v0.0.2: Thumbnails added, Description updated with Link Tables.  - v0.0.3: Added XMLs for Europeana Data Model (EDM) and MetsMods.
DOI: 10.5281/zenodo.11570401
title: Trento 1911 - Building 298

description: Coordinates: N/A Length: 17.06 mWidth: 14.58 mHeight: 17.53 mPoints: 8 Vertices: 36 Primitives: 12 Main Files:
Filename.glb.xml.objbuilding_298.objLinkbuilding_298.glbLink11570401_edm.xmlLink11570401_metsmods.xmlLinkThumbnails:
Perspective1000x1000512x512256x256128x128Perspective 1LinkLinkLinkLinkPerspective 2LinkLinkLinkLinkPerspective 3LinkLinkLinkLinkPerspective 4LinkLinkLinkLinkPerspective TopLinkLinkLinkLinkChangelog:   - v0.0.2: Thumbnails added, Description updated with Link Tables.  - v0.0.3: Added XMLs for Europeana Data Model (EDM) and MetsMods.
DOI: 10.5281/zenodo.11570402
title: Trento 1911 - Building 298

description: Coordinates: N/A Length: 17.06 mWidth: 14.58 mHeight: 17.53 mPoints: 8 Vertices: 36 Primitives: 12
DOI: 10.5281/zenodo.11573926
title: Trento 1936 - Building 1954

description: Coordinates: N/A Length: 19.12 mWidth: 11.03 mHeight: 27.05 mPoints: 12 Vertices: 60 Primitives: 20