cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2cxnkj
title: CCDC 2202288: Experimental Crystal Structure Determination

description: Related Article: Xiangxiang Liu, Tianhui Liao, Ni Yang, Shifeng Ban, Yuan Wang, Zhaopeng Zheng, Zhixu Zhou|2024|J.Mol.Struct.|1299|137204|doi:10.1016/j.molstruc.2023.137204
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.cc2gmnc4
title: CCDC 2283006: Experimental Crystal Structure Determination

description: Related Article: Oier Pajuelo-Corral, Iñigo J. Vitorica-Yrezabal, Antonio Rodríguez-Diéguez, Jose M. Seco, Javier Cepeda|2024|Inorg.Chem.Commun.|160|111872|doi:10.1016/j.inoche.2023.111872
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.cc2gpypt
title: CCDC 2285217: Experimental Crystal Structure Determination

description: Related Article: Jia-Hui Xu, Yi-Jia Wang, Yu-Kun Shi, Shan Ding, Yu-Qi Yang, Di Cui, Guang-Sheng Yang, Yan-Hong Xu, Chun-Jie Jiang|2024|J.Solid State Chem.|331|124476|doi:10.1016/j.jssc.2023.124476
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.cc2gqhf4
title: CCDC 2285736: Experimental Crystal Structure Determination

description: Related Article: Li Yang, Guan-Hai Dong, Qing-Yun Ma, Qing-Yi Xie, Jiao-Cen Guo, Jia-Ju Lu, You-Gen Wu, Hao-Fu Dai, You-Xing Zhao|2024|Phytochemistry|218|113952|doi:10.1016/j.phytochem.2023.113952
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.cc2gqhnc
title: CCDC 2285743: Experimental Crystal Structure Determination

description: Related Article: Li Yang, Guan-Hai Dong, Qing-Yun Ma, Qing-Yi Xie, Jiao-Cen Guo, Jia-Ju Lu, You-Gen Wu, Hao-Fu Dai, You-Xing Zhao|2024|Phytochemistry|218|113952|doi:10.1016/j.phytochem.2023.113952
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.cc2gqqpm
title: CCDC 2285961: Experimental Crystal Structure Determination

description: Related Article: Vijayalakshmi V, Kanagathara N, Janczak Jan, Marchewka M. K, Azam Mohammad, Senthilkumar K|2024|Opt.Mater.|147|114694|doi:10.1016/j.optmat.2023.114694
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.cc2gqtkl
title: CCDC 2286050: Experimental Crystal Structure Determination

description: Related Article: Mario Saletti, Jacopo Venditti, Marco Paolino, Arianna Zacchei, Germano Giuliani, Gianluca Giorgi, Claudia Bonechi, Alessandro Donati, Andrea Cappelli|2023|RSC Advances|13|35773|doi:10.1039/D3RA06792K
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: 10.5258/soton/d2931
title: Dataset for "Hollow-Core Fiber: Breaking the Nonlinearity Limits of Silica Fiber in Long-Distance Green Laser Pulse Delivery"

description: This dataset supports the publication: Hollow-Core Fiber: Breaking the Nonlinearity Limits of Silica Fiber in Long-Distance Green Laser Pulse Delivery. Laser & Photonics Reviews Article DOI: 10.1002/lpor.202201027
DOI: 10.15472/harbmi
title: Mariposas diurnas (Lepidoptera) en cuatro cerros tutelares de Medellín

description: Se realizaron muestreos de mariposas diurnas en cuatro de los cerros tutelares, definidos con la Secretaría de Medio Ambiente (Línea de base – Cerro de Las Tres Cruces y Cerro El Picacho; Monitoreos – Cerro Pan de Azúcar y Cerro El Volador). Los muestreos fueron diseñados siguiendo la metodología de Ríos Marín et al. (2014), ajustando el esfuerzo de muestreo al área disponible, de manera que los cambios futuros puedan ser comparados con los predios para los que se establecieron líneas de base de mariposas, en el marco del proyecto “Más Bosques para Medellín”. Las mariposas recolectadas fueron llevadas a las Colecciones Biológicas de la Universidad CES en donde fueron montadas e identificadas hasta la mayor resolución taxonómica posible. Para la identificación taxonómica se utilizaron claves taxonómicas especializadas y páginas de referencia para el grupo en la región Neotropical. Se analizó la composición de mariposas diurnas en cada uno de los dos cerros tutelares muestreados. Este recurso contiene 679 registros de mariposas, tomados en el año 2020.
DOI: 10.6084/m9.figshare.25020335
title: Original data.csv

description: Plastic pollution affects global carbon cycling.
DOI: 10.6084/m9.figshare.25020335.v1
title: Original data.csv

description: Plastic pollution affects global carbon cycling.
DOI: 10.25345/c54f1mv84
title: MassIVE MSV000093885 - Test SynCom strains interaction 211223
title: Microbial Synthetic Community resembling the Nasal human microbiome
DOI: 10.5282/ubm/data.265
title: Prostate intra-fraction motion data recorded by transperineal ultrasound (ProMotion LMU dataset, 2022 edition)
DOI: 10.5282/ubm/data.428
title: Prostate intra-fraction motion data recorded by transperineal ultrasound (ProMotion LMU dataset, 2024 edition)

description: Infra-fraction motion of the prostate was recorded during 3.423 fractions of image guided radiotherapy (IGRT) in 191 patients, 14 of which were treated by intensity modulated radiation therapy (IMRT), and 177 of which were treated by volumetric arc therapy (VMAT).
 
The prostate was imaged by three-dimensional and time-resolved transperineal ultrasound (4D-US) of type Clarity by Elekta, Stockholm, Sweden. The prostate volume was registered and the prostate position (center of volume) was recorded at a frequency of 2.0 samples per second. This raw data set contains a total of 1.985.392 prostate and patient couch positions over a time span of 272 hours, 52 minutes and 34 seconds of life radiotherapy as exported by the instrument software.
 
This data set has been used for the validation of models of prostate intra-fraction motion and for the estimation of the dosimetric impact of actual intra-fraction motion on treatment quality and side effects.
DOI: 10.17027/isric-wdcsoils-20231130
title: Standardised soil profile data for the world (WoSIS snapshot - December 2023)

description: This data set provides a 'snapshot' of the complement of standardised soil profile data served from WoSIS (World Soil Information Service) as of December 2023 . It comprises 228k profiles, taken at geo-referenced 217k sites, originating from 174 countries. They represent over 900k soil layers (or horizons) and over 6 million records. The actual number of measurements for each 'property' varies (greatly) between proﬁles and with depth, this generally depending on the objectives of the initial soil sampling programmes. Further details are provided in a separate paper (ESSD submitted). The publicly available dataset is persistently accessible from ISRIC WDC-Soils through Citation: Luis Calisto, Luis M. de Souza, Niels H. Batjes, 2023. Standardised soil profile data for the world (WoSIS snapshot - December 2023), doi:10.17027/isric-wdcsoils.20231130. The dataset accompanies the following data paper (submitted to ESSD): Batjes N.H., Calisto, L. and de Souza L.M., 2023. Providing quality-assessed and standardised soil data to support global mapping and modelling (WoSIS snapshot 2023).
DOI: 10.5522/04/17069681
title: Micro-solvated DMABN: excited state quantum dynamics

description: Static data: -optimised geometries at DFT, TDDFT and MP2 levels of theory for DMABN in different solvents-rasscf electronic wavefunctions for the (12,11) and (6,5) active spaces<br>Dynamical data:-ML-MCTDH inputs for LVC models-DD-vMCG inputs, templates and frequency files<br>
DOI: 10.5522/04/17069681.v2
title: Micro-solvated DMABN: excited state quantum dynamics

description: Static data: -optimised geometries at DFT, TDDFT and MP2 levels of theory for DMABN in different solvents-rasscf electronic wavefunctions for the (12,11) and (6,5) active spaces<br>Dynamical data:-ML-MCTDH inputs for LVC models-DD-vMCG inputs, templates and frequency files<br>
DOI: 10.5281/zenodo.10528229
title: Migraine chronification as an allostatic disorder: a proof-of-concept study
DOI: 10.5281/zenodo.10528230
title: Migraine chronification as an allostatic disorder: a proof-of-concept study
DOI: 10.34740/kaggle/dsv/7428158
title: COVID Vaccination in World (updated daily)
DOI: 10.5281/zenodo.10528303
title: Data and code to fit species distribution models using projection predictive variable selection

description: This repository contains data and code to replicate parts of the analysis of a paper currently under review in the journal Ecological Informatics and entitled Shrinkage-based Bayesian variable selection for species distribution modelling in complex environments: an application to urban biodiversity. The included data and code allow users to fit each of the two species distribution models (selective vs exhaustive models) with each of the two cross-validation approaches (regular stratified vs. environmentally stratified. In addition, code is provided to examine the sensitivity of the variable selection to changes in the parameterisation of the regularised horseshoe prior.
DOI: 10.5281/zenodo.10528304
title: Data and code to fit species distribution models using projection predictive variable selection

description: This repository contains data and code to replicate parts of the analysis of a paper currently under review in the journal Ecological Informatics and entitled Shrinkage-based Bayesian variable selection for species distribution modelling in complex environments: an application to urban biodiversity. The included data and code allow users to fit each of the two species distribution models (selective vs exhaustive models) with each of the two cross-validation approaches (regular stratified vs. environmentally stratified. In addition, code is provided to examine the sensitivity of the variable selection to changes in the parameterisation of the regularised horseshoe prior.
DOI: 10.15151/esrf-es-1424922716
title: HUB Proposal: Human Organ Atlas Hub (HOAHub)

description: This HOAHub will create a physical and virtual Hub which uses HiP-CT to scan whole human organs with local cellular resolution, producing a “Human Organ Atlas in Health and Disease”. It will bridge clinical imaging (centimetre scale) to molecular modalities (nanometer scale), providing unprecedented insights into our bodies, helping cure or mitigate diseases from neuro-degeneration to cancer. The HOAHub will bring together interdisciplinary groups to produce the novel experimental and computational technologies needed to analyse and interpret the scale-bridging data. By transforming HiP-CT into an efficient tool, HOAHub will enable the clinical impact of synchrotron imaging to be realised. Through these scientific and technical efficiencies, HOAHub will not only advance biological, computational and medical fields, it will provide anatomical training resources and a new Gold Standard for validating CT, MRI and 3D histology, inspiring new techniques and real-world clinical insights.
DOI: 10.5281/zenodo.10003016
title: Differentially expressed genes in berries and rachis of berry shrivel grape clusters used to prepare figures for a review

description: Grapevine berry shrivel is a ripening disorder leading to significant economic losses in the worldwide wine and table grape industries. Sugar accumulation stops early after ripening onset accompanied with cell death in berreis and subtending pecicels and rachis finally resulting in berry shrinkage. To date, the triggers of BS remain unknown. The dataset supports figures prepared for an review which aims to summarize and critically discuss the current knowledge. Data are expressed as differentially expressed genes obtained from grape berries samples collected at six developmental stages (pre- until post-veraison) analysed with RNASeq and two pooled samples (pre- and BS symptomatic) from the rachis analyzed with a microarray study. Extracted information focus on primary metabolic processes including sugar transport and metabolism, organic acid metabolism, stress signaling and cell as well as cell wall organisation. Data are mean values of three biological represent and presented as log2 fold changes including statistical information. A meta-data sheet provides the most relevant information and references.
DOI: 10.5281/zenodo.10003017
title: Differentially expressed genes in berries and rachis of berry shrivel grape clusters used to prepare figures for a review

description: Grapevine berry shrivel is a ripening disorder leading to significant economic losses in the worldwide wine and table grape industries. Sugar accumulation stops early after ripening onset accompanied with cell death in berreis and subtending pecicels and rachis finally resulting in berry shrinkage. To date, the triggers of BS remain unknown. The dataset supports figures prepared for an review which aims to summarize and critically discuss the current knowledge. Data are expressed as differentially expressed genes obtained from grape berries samples collected at six developmental stages (pre- until post-veraison) analysed with RNASeq and two pooled samples (pre- and BS symptomatic) from the rachis analyzed with a microarray study. Extracted information focus on primary metabolic processes including sugar transport and metabolism, organic acid metabolism, stress signaling and cell as well as cell wall organisation. Data are mean values of three biological represent and presented as log2 fold changes including statistical information. A meta-data sheet provides the most relevant information and references.
DOI: 10.25625/w2vdnq/xuibcr
title: Skripte.tar.gz

description: :unav
DOI: 10.25625/w2vdnq/kbwpt6
title: Abstracts.tar.gz

description: :unav
DOI: 10.25625/w2vdnq/dkku7q
title: Literaturverwaltung.tar.gz

description: :unav
DOI: 10.25625/w2vdnq/xz4inx
title: Vortraege.tar.gz

description: :unav
DOI: 10.25625/w2vdnq/zse5m6
title: Poster.tar.gz

description: :unav
DOI: 10.25625/w2vdnq/hqphul
title: Dokumente.tar.gz

description: :unav
DOI: 10.25625/w2vdnq/ybu94s
title: Abbildungen.tar.gz

description: :unav
DOI: 10.25625/w2vdnq/vpelwx
title: Forschungsdaten.tar.gz.partad

description: :unav
DOI: 10.25625/w2vdnq/j6md23
title: Forschungsdaten.tar.gz.partag

description: :unav
DOI: 10.25625/w2vdnq/jynv0g
title: Forschungsdaten.tar.gz.partae

description: :unav
DOI: 10.25625/w2vdnq/lldnp5
title: Forschungsdaten.tar.gz.partac

description: :unav
DOI: 10.25625/w2vdnq/cnekzy
title: Forschungsdaten.tar.gz.partab

description: :unav
DOI: 10.25625/w2vdnq
title: Replication Data for: "Impact of climate change on recharge and vadose-phreatic storage dynamics of a Mediterranean karst aquifer: Quantitative approach for the management of a complex groundwater resource"

description: This repository provides the resources related to the Ph.D. thesis titled "Impact of climate change on recharge and vadose-phreatic storage dynamics of a Mediterranean karst aquifer: Quantitative approach for the management of a complex groundwater resource".
DOI: 10.25625/w2vdnq/2m3ifa
title: Forschungsdaten.tar.gz.partaf

description: :unav
DOI: 10.25625/w2vdnq/jwrseq
title: Forschungsdaten.tar.gz.partaa

description: :unav
DOI: 10.5281/zenodo.10527743
title: Reference computational data: On the solubility of azodicarbonamide in water/DMSO mixtures: an experimental and computational study

description: List of compressed archives:All files contained in the archives were generated using GROMACS v2018.4, run in parallel mode on a multi-core cluster mounting both 2x Intel® Xeon® CPU E5-2650v2 @ 2.60GHz and 2x Intel® Xeon® CPU E5-2650v3 @ 2.3 GHz CPUs. 

1) FREE_ENERGY.tar Contains the full production runs for the evaluation of the solvation free energy of ADCA in water and DMSO obtained with the Bennet Acceptance Ratio (BAR) method as implemented in GROMACS. The whole directory content is included, with also the pre-equilibration runs.

2) MD trajectory archives

2-a) LIQUID.tar: ADCA liquid2-b) DMSO.tar: ADCA/DMSO solution roughly 0.5 M2-c) WATER.tar: ADCA/WATER solution roughly 0.5 M2-d) WDA.tar: ADCA-DMSO nandroplet embedded in water2-e) DD-WDA.tar: ADCA-DMSO nandroplet embedded in water, diluted DMSO down to roughly 2 %2-f) HD-WDA.tar: ADCA-DMSO nandroplet embedded in water, highly diluted DMSO down to roughly 0.2 %2-g) DWA.tar: ADCA-water nanodropet embdedded in DMSO

Each archive contains the following files, which refer to the production trajectories. This ensures that the computational results can be reproduced. 

-AZDCAR.mdp: input instructions-AZDCAR.top: topology-npt.gro: starting simulation box-md.trr: unformatted trajectory-md_noPBC*.gro: formatted trajectory in .gro format-md.log: formatted logfile for the MD run. -md.edr: undormatted energy logfile plus the other md* service files produced by the MD procedure.

All files in the following archives were generated using either Gaussian09 RevD.01 or Gaussian16 RevA.03, run on the same system specified above. 

3) Gaussian results

3-a) CC_vacuo.tar: CC conformer in vacuo3-b) CC_water.tar: CC conformer in water (SMD approach by Cramer & Truhlar)3-c) CC_dmso.tar: CC conformer in DMSO (SMD approach by Cramer & Truhlar)3-d) TT_vacuo.tar: TT conformer in vacuo3-e) TT_water.tar: TT conformer in water (SMD approach by Cramer & Truhlar)3-f) TT_dmso.tar: TT conformer in DMSO (SMD approach by Cramer & Truhlar)3-g) M_water.tar: M conformer in water (SMD approach by Cramer & Truhlar)3-h) M_dmso.tar: M conformer in DMSO (SMD approach by Cramer & Truhlar)

Warning: the M conformer is not stable in vacuo.

Each archive contains the corresponding I/O files (.com, .log), the checkpoint (.chk) and the wavefunction (.wfn).
DOI: 10.5281/zenodo.10527744
title: Reference computational data: On the solubility of azodicarbonamide in water/DMSO mixtures: an experimental and computational study

description: List of compressed archives:All files contained in the archives were generated using GROMACS v2018.4, run in parallel mode on a multi-core cluster mounting both 2x Intel® Xeon® CPU E5-2650v2 @ 2.60GHz and 2x Intel® Xeon® CPU E5-2650v3 @ 2.3 GHz CPUs. 

1) FREE_ENERGY.tar Contains the full production runs for the evaluation of the solvation free energy of ADCA in water and DMSO obtained with the Bennet Acceptance Ratio (BAR) method as implemented in GROMACS. The whole directory content is included, with also the pre-equilibration runs.

2) MD trajectory archives

2-a) LIQUID.tar: ADCA liquid2-b) DMSO.tar: ADCA/DMSO solution roughly 0.5 M2-c) WATER.tar: ADCA/WATER solution roughly 0.5 M2-d) WDA.tar: ADCA-DMSO nandroplet embedded in water2-e) DD-WDA.tar: ADCA-DMSO nandroplet embedded in water, diluted DMSO down to roughly 2 %2-f) HD-WDA.tar: ADCA-DMSO nandroplet embedded in water, highly diluted DMSO down to roughly 0.2 %2-g) DWA.tar: ADCA-water nanodropet embdedded in DMSO

Each archive contains the following files, which refer to the production trajectories. This ensures that the computational results can be reproduced. 

-AZDCAR.mdp: input instructions-AZDCAR.top: topology-npt.gro: starting simulation box-md.trr: unformatted trajectory-md_noPBC*.gro: formatted trajectory in .gro format-md.log: formatted logfile for the MD run. -md.edr: undormatted energy logfile plus the other md* service files produced by the MD procedure.

All files in the following archives were generated using either Gaussian09 RevD.01 or Gaussian16 RevA.03, run on the same system specified above. 

3) Gaussian results

3-a) CC_vacuo.tar: CC conformer in vacuo3-b) CC_water.tar: CC conformer in water (SMD approach by Cramer & Truhlar)3-c) CC_dmso.tar: CC conformer in DMSO (SMD approach by Cramer & Truhlar)3-d) TT_vacuo.tar: TT conformer in vacuo3-e) TT_water.tar: TT conformer in water (SMD approach by Cramer & Truhlar)3-f) TT_dmso.tar: TT conformer in DMSO (SMD approach by Cramer & Truhlar)3-g) M_water.tar: M conformer in water (SMD approach by Cramer & Truhlar)3-h) M_dmso.tar: M conformer in DMSO (SMD approach by Cramer & Truhlar)

Warning: the M conformer is not stable in vacuo.

Each archive contains the corresponding I/O files (.com, .log), the checkpoint (.chk) and the wavefunction (.wfn).
DOI: 10.5281/zenodo.10528397
title: Base de données production électrique 2
DOI: 10.5281/zenodo.10528398
title: Base de données production électrique 2
DOI: 10.15129/f2c59f69-a82a-41f2-a068-77b07e2607c8
title: Data for: “Single-board low-noise fluxgate magnetometer”

description: This data is in excel format and is for Figs 4,5,6 and 7 of the related manuscript. More detail can be found in the Readme_final.txt file and in the header comments in the excel files. 

Note that for the final published manuscript a new Fig 1 (image only) was added and the Fig #s revised accordingly. Fig 4 was revised and the manuscript title was changed from "Fully integrated low-noise fluxgate magnetometer" to "Single-board low-noise fluxgate magnetometer".
DOI: 10.5281/zenodo.10521872
title: Metagenome assembly and MAGs from shallow-water and exposed mats from the Solar Lake, Taba, Egypt

description: Metagenome assembly and MAGs from the Solar Lake, Taba, Egypt shallow-water (S-SO1 and S-SO3) and exposed (S-SO2 and S-SO4) microbial mats.

SO1-final.contigs.fa = fatsta file containing the contigs from the S-SO1 (N-SOshallow-water) metagenome assembly 

SO2-final.contigs.fa = fatsta file containing the contigs from the S-SO2 (N-SOexposed) metagenome assembly 

SO3-final.contigs.fa = fatsta file containing the contigs from the S-SO3 (N-SOshallow-water) metagenome assembly 

SO4-final.contigs.fa = fatsta file containing the contigs from the S-SO4 (N-SOexposed) metagenome assembly 

 

SO_MAGs.tar.gz = zipped file containing 292 MAGs reconstructed from the 4 Solar Lake MAGs