cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7896906
title: Nitrous oxide in the East China Sea in 2015

description: Nitrous oxide (N<sub>2</sub>O) is a powerful greenhouse gas, of which the global warming potential per mole is nearly 300 times more effective than that of carbon oxide. The coastal seas, which influenced by anthropogenic perturbations, are identified as potent sources of N<sub>2</sub>O. To further understand the N<sub>2</sub>O biogeochemical dynamics in the coastal oxic waters, we measured the N and O isotope compositions and concentrations of dissolved N<sub>2</sub>O, as well as other biological parameters (O<sub>2</sub>, NH<sub>4</sub><sup>+</sup>, NO<sub>2</sub><sup>-</sup>, and NO<sub>3</sub><sup>-</sup>) and hydroxylamine (NH<sub>2</sub>OH) concentrations in the East China Sea, a marginal sea of the western Pacific Ocean, in 2015.
DOI: 10.6084/m9.figshare.22762430.v1
title: Resequencing data for Eleusine coracana (finger millet) genome project by Devos et al. (2023)

description: Resequencing data for Eleusine coracana (finger millet) genome project by Devos et al (2023)
DOI: 10.35078/vnh8bi
title: Replication Data for: Ficha epidemiológica de localidade: Distrito: Caratinga | Município: Ituêta

description: Levantamento Triatomínico com operações de campo ocorridas em Minas Gerais pela Superintendência de Campanhas de Saúde Pública (SUCAM) e FUNASA (Fundação Nacional de Saúde), no período de 1979 a 1999, objetivando a busca da presença de vetores da doença de Chagas ou de vestígios dessa presença. A partir dela são orientadas as operações com inseticida (pt) Triatomine survey with field operations carried out in Minas Gerais by the Public Health Campaigns Superintendence (SUCAM) and FUNASA (National Health Foundation), from 1979 to 1999, aiming to search for the presence of Chagas disease vectors or traces of that presence. From it, operations with insecticide are guided (en) Encuesta de triatominos con operaciones de campo realizada en Minas Gerais por la Superintendencia de Campañas de Salud Pública (SUCAM) y FUNASA (Fundación Nacional de Salud), de 1979 a 1999, con el objetivo de buscar la presencia de vectores de la enfermedad de Chagas o rastros de esa presencia. Desde ella se orientan las operaciones con insecticida (es)
DOI: 10.14278/rodare.2276
title: Data publication: Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel

description: The density values from KS-DFT simulations presented in the paper by Moldabekov et al., J. Phys. Chem. Lett. 2023, 14, 5, 1326–1333
DOI: 10.14278/rodare.2275
title: Data publication: Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel

description: The density values from KS-DFT simulations presented in the paper by Moldabekov et al., J. Phys. Chem. Lett. 2023, 14, 5, 1326–1333
DOI: 10.14278/rodare.2267
title: LDOS/SNAP data for MALA: Beryllium at high temperatures

description: # Authors: - Fiedler, Lenz (HZDR / CASUS)<br> - Cangi, Attila (HZDR / CASUS) # Affiliations: HZDR - Helmholtz-Zentrum Dresden-Rossendorf<br> CASUS - Center for Advanced Systems Understanding # Dataset description - System: Be256<br> - Temperature(s): 3750K, 7500K, 10000K<br> - Mass density(ies): 1.915 gcc<br> - Crystal Structure: bcc (material mp-20 in the materials project)<br> - Number of atomic snapshots: 50<br> - 30 (3750K)<br> - 10 (7500K)<br> - 10 (10000)<br> - Contents:<br> - ideal crystal structure: no<br> - MD trajectory: no<br> - Atomic positions: no<br> - DFT inputs: no<br> - DFT outputs (energies): yes<br> - SNAP vectors: no<br> - LDOS vectors: yes (partially, see below)<br> - dimensions: 160x80x80x250<br> - note: LDOS parameters are the same for all sizes of the unit cell<br> - trained networks: no # Data generation Ideal crystal structures were obtained using the Materials Project. (https://materialsproject.org/materials/mp-87/)<br> DFT-MD calculations were performed using the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP). DFT calculations were performed using QuantumESPRESSO.<br> For the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (https://dalcorso.github.io/pslibrary/).<br> The LDOS was preprocessed using MALA. # Dataset structure Each temperature folder contains the following folders: - ldos: holds the LDOS vectors (LDOS was not calculated for all snapshots!)<br> - dft_outputs: holds the outputs from the DFT calculations, i.e. energies in the form of a QE output file Please note that the numbering of the snapshots is contiguous per temperature/mass density/number of atoms, and only data used in publications has been uploaded at this point
DOI: 10.14278/rodare.2268
title: LDOS/SNAP data for MALA: Beryllium at high temperatures

description: # Authors: - Fiedler, Lenz (HZDR / CASUS)<br> - Cangi, Attila (HZDR / CASUS) # Affiliations: HZDR - Helmholtz-Zentrum Dresden-Rossendorf<br> CASUS - Center for Advanced Systems Understanding # Dataset description - System: Be256<br> - Temperature(s): 3750K, 7500K, 10000K<br> - Mass density(ies): 1.915 gcc<br> - Crystal Structure: bcc (material mp-20 in the materials project)<br> - Number of atomic snapshots: 50<br> - 30 (3750K)<br> - 10 (7500K)<br> - 10 (10000)<br> - Contents:<br> - ideal crystal structure: no<br> - MD trajectory: no<br> - Atomic positions: no<br> - DFT inputs: no<br> - DFT outputs (energies): yes<br> - SNAP vectors: no<br> - LDOS vectors: yes (partially, see below)<br> - dimensions: 160x80x80x250<br> - note: LDOS parameters are the same for all sizes of the unit cell<br> - trained networks: no # Data generation Ideal crystal structures were obtained using the Materials Project. (https://materialsproject.org/materials/mp-87/)<br> DFT-MD calculations were performed using the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP). DFT calculations were performed using QuantumESPRESSO.<br> For the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (https://dalcorso.github.io/pslibrary/).<br> The LDOS was preprocessed using MALA. # Dataset structure Each temperature folder contains the following folders: - ldos: holds the LDOS vectors (LDOS was not calculated for all snapshots!)<br> - dft_outputs: holds the outputs from the DFT calculations, i.e. energies in the form of a QE output file Please note that the numbering of the snapshots is contiguous per temperature/mass density/number of atoms, and only data used in publications has been uploaded at this point
DOI: 10.14278/rodare.2266
title: Scripts and models for "Machine learning the electronic structure of matter across temperatures"

description: <pre><em># </em>Data and Scripts for "Machine learning the electronic structure of matter across temperatures" This dataset contains data and calculation scripts for the publication "Machine learning the electronic structure of matter across temperatures". Its goal is to enable interested parties to reproduce the experiments we have carried out. <em>## </em>Prerequesites The following software versions are needed for the python scripts: <em>- </em>`python`: 3.8.x <em>- </em>`mala`: 1.2.0 <em>- </em>`numpy`: 1.23.0 (lower version may work) Further, make sure you have downloaded additional data such as local pseudopotentials and training data. <em>## </em>Contents <em>- </em>`data_analysis/`: Contains scripts contain useful functions to reproduce the analysis carried out on the provided data. <em>- </em>`model_training/`: Contains scripts that allow the training and testing of the models discussed in the accompanying publication. <em>- </em>`trained_models`: Contains the models discussed in the accompanying publication. Per data set, five models with different random initializations were trained. </pre>
DOI: 10.14278/rodare.2265
title: Scripts and models for "Machine learning the electronic structure of matter across temperatures"

description: <pre><em># </em>Data and Scripts for "Machine learning the electronic structure of matter across temperatures" This dataset contains data and calculation scripts for the publication "Machine learning the electronic structure of matter across temperatures". Its goal is to enable interested parties to reproduce the experiments we have carried out. <em>## </em>Prerequesites The following software versions are needed for the python scripts: <em>- </em>`python`: 3.8.x <em>- </em>`mala`: 1.2.0 <em>- </em>`numpy`: 1.23.0 (lower version may work) Further, make sure you have downloaded additional data such as local pseudopotentials and training data. <em>## </em>Contents <em>- </em>`data_analysis/`: Contains scripts contain useful functions to reproduce the analysis carried out on the provided data. <em>- </em>`model_training/`: Contains scripts that allow the training and testing of the models discussed in the accompanying publication. <em>- </em>`trained_models`: Contains the models discussed in the accompanying publication. Per data set, five models with different random initializations were trained. </pre>
DOI: 10.14278/rodare.2260
title: Data publication: Energy response and spatial alignment of the perturbed electron gas

description: This repository contains the PIMC results presented in the publication "Energy response and spatial alignment of the perturbed electron gas"
DOI: 10.14278/rodare.2259
title: Data publication: Energy response and spatial alignment of the perturbed electron gas

description: This repository contains the PIMC results presented in the publication "Energy response and spatial alignment of the perturbed electron gas"
DOI: 10.14278/rodare.2253
title: Data publication: Halomonas gemina sp. nov. and Halomonas llamarensis sp. nov., two siderophore-producing organisms isolated from high-altitude salars of the Atacama Desert

description: The effect of various media components on the production of desferrioxamine E by Halomonas gemina ATCH28 was investigated. Concentration of the compound was determined via HPLC using commercially available desferrioxamine E as standard for calibration.
DOI: 10.14278/rodare.2254
title: Data publication: Halomonas gemina sp. nov. and Halomonas llamarensis sp. nov., two siderophore-producing organisms isolated from high-altitude salars of the Atacama Desert

description: The effect of various media components on the production of desferrioxamine E by Halomonas gemina ATCH28 was investigated. Concentration of the compound was determined via HPLC using commercially available desferrioxamine E as standard for calibration.
DOI: 10.3886/e114769v1-138069
title: Replication data for: Government Form and Public Spending: Theory and Evidence from US Municipalities

description: There are two main forms of government in US cities: council-manager and mayor-council. This paper develops a theory of fiscal policy determination under these two forms. The theory predicts that expected public spending will be lower under mayor-council but that either form of government could be favored by a majority of citizens. The latter prediction means that the theory is consistent with the coexistence of both government forms. Support for the former prediction is found in both a cross-sectional analysis and a panel analysis of changes in government form. (JEL H11, H72, R51)
DOI: 10.14278/rodare.2077
title: Data publication: Underground hyperspectral outcrop scanning for automated mine-face mapping — the Lithium deposit of Zinnwald/Cínovec

description: As part of a project on the development of hyperspectral scanning to support geological mapping in underground mines, we acquired hyperspectral data from three adjacent outcrops of Sn-W-Li greisen rocks in the visitor’s mine of Zinnwald, Germany. The hyperspectral scans were pre-processed and then back-projected onto photogrammetric, three-dimensional digital outcrop models resulting in so-called "hyperclouds". The here presented hyperclouds from the three outcrops (Z1, Z2, and Z3) contain the following attributes: ZX_Absorbance.ply<br> RGB colours: Mica/clay-zinnwaldite-topaz abundance based on absorbance (1 – hull-corrected reflectance) at 2200 nm (red), 2250 nm (green), and 2085 nm (blue)<br> Scalars: Absorbance at 2086.88 nm, 2160.69 nm, 2197.53 nm, 2209.8 nm, 2252.7 nm, and 2338.31 nm ZX_Iron.ply<br> RGB colours: Composite (Fe3+ Fe2+ FeOH) iron index (red: 600/570 nm, green:(920 nm + 1650 nm)/ (1035 nm 1230 nm), blue: (2230 nm 2290 nm)/(2245 nm + 2260 nm)<br> Scalars: Fe3+ = 600/570 nm, Fe2+ = (920 nm + 1650 nm)/ (1035 nm + 1230 nm), FeOH = (2230 nm + 2290 nm)/(2245 nm + 2260 nm) ZX_MNF.ply<br> RGB colours: Minimum noise fraction false colour (red: band 4, green: band 7, blue: band 5)<br> Scalars: Minimum noise fraction bands 4, 7, 5) ZX_RGB_mineralogy_Li.ply<br> RGB colours: True colour RGB from photogrammetric outcrop model<br> Scalars: Mineral abundances derived by combining sample mineralogy from quantitative XRD measurements and hyperspectral unmixing approaches: Quartz/Feldspar, Zinnwaldite, Muscovite/Illite, Kaolinite, Topaz, Lithium (by multiplying the zinnwaldite abundance by its average lithium content of 1.7%)
DOI: 10.14278/rodare.2078
title: Data publication: Underground hyperspectral outcrop scanning for automated mine-face mapping — the Lithium deposit of Zinnwald/Cínovec

description: As part of a project on the development of hyperspectral scanning to support geological mapping in underground mines, we acquired hyperspectral data from three adjacent outcrops of Sn-W-Li greisen rocks in the visitor’s mine of Zinnwald, Germany. The hyperspectral scans were pre-processed and then back-projected onto photogrammetric, three-dimensional digital outcrop models resulting in so-called "hyperclouds". The here presented hyperclouds from the three outcrops (Z1, Z2, and Z3) contain the following attributes: ZX_Absorbance.ply<br> RGB colours: Mica/clay-zinnwaldite-topaz abundance based on absorbance (1 – hull-corrected reflectance) at 2200 nm (red), 2250 nm (green), and 2085 nm (blue)<br> Scalars: Absorbance at 2086.88 nm, 2160.69 nm, 2197.53 nm, 2209.8 nm, 2252.7 nm, and 2338.31 nm ZX_Iron.ply<br> RGB colours: Composite (Fe3+ Fe2+ FeOH) iron index (red: 600/570 nm, green:(920 nm + 1650 nm)/ (1035 nm 1230 nm), blue: (2230 nm 2290 nm)/(2245 nm + 2260 nm)<br> Scalars: Fe3+ = 600/570 nm, Fe2+ = (920 nm + 1650 nm)/ (1035 nm + 1230 nm), FeOH = (2230 nm + 2290 nm)/(2245 nm + 2260 nm) ZX_MNF.ply<br> RGB colours: Minimum noise fraction false colour (red: band 4, green: band 7, blue: band 5)<br> Scalars: Minimum noise fraction bands 4, 7, 5) ZX_RGB_mineralogy_Li.ply<br> RGB colours: True colour RGB from photogrammetric outcrop model<br> Scalars: Mineral abundances derived by combining sample mineralogy from quantitative XRD measurements and hyperspectral unmixing approaches: Quartz/Feldspar, Zinnwaldite, Muscovite/Illite, Kaolinite, Topaz, Lithium (by multiplying the zinnwaldite abundance by its average lithium content of 1.7%)
DOI: 10.14278/rodare.2051
title: Data publication: Energy relaxation and electron-phonon coupling in laser-excited metals

description: DFT data and results for Al and Cu for the DOS, phonon DOS, and Eliashberg function depending on the electron temperature.
DOI: 10.14278/rodare.2050
title: Data publication: Energy relaxation and electron-phonon coupling in laser-excited metals

description: DFT data and results for Al and Cu for the DOS, phonon DOS, and Eliashberg function depending on the electron temperature.
DOI: 10.14278/rodare.2048
title: (Data set) Distinction of charge transfer and Frenkel excitons in pentacene traced via infrared spectroscopy

description: Data from the publication are given in Origin format with Figure codes. More data are available upon request.
DOI: 10.14278/rodare.2049
title: (Data set) Distinction of charge transfer and Frenkel excitons in pentacene traced via infrared spectroscopy

description: Data from the publication are given in Origin format with Figure codes. More data are available upon request.
DOI: 10.14278/rodare.2035
title: Data publication: Electron-ion temperature relaxation in warm dense hydrogen observed with picosecond resolved X-ray scattering

description: DFT-MD and HNC data for cryogenic hydrogen and for two-temperature hydrogen
DOI: 10.14278/rodare.2036
title: Data publication: Electron-ion temperature relaxation in warm dense hydrogen observed with picosecond resolved X-ray scattering

description: DFT-MD and HNC data for cryogenic hydrogen and for two-temperature hydrogen
DOI: 10.14278/rodare.1387
title: Data Publication: Enzymatic Hydrolysis of Triglycerides at the Water–Oil Interface Studied via Interfacial Rheology Analysis of Lipase Adsorption Layers

description: The enzymatic hydrolysis of sunflower oil occurs at the water–oil interface. Therefore, the characterization of dynamic interfacial phenomena is essential for understanding the related mechanisms for process optimizations. Most of the available studies for this purpose deal with averaged interfacial properties determined via reaction kinetics and dynamic surface tension measurements. In addition to the classical approach for dynamic surface tension measurements, here, the evolution of the dilational viscoelasticity of the lipase adsorbed layer at the water–oil interface is characterized using profile analysis tensiometry. It is observed that lipase exhibits nonlinear dilational rheology depending on the concentration and age of the adsorbed layer. For reactive water–oil interfaces, the response of the interfacial tension to the sinusoidal area perturbations becomes more asymmetric with time. Surface-active products of the enzymatic hydrolysis of triglycerides render the interface less elastic during compression compared to the expansion path. The lipolysis products can facilitate desorption upon compression while inhibiting adsorption upon expansion of the interface. Lissajous plots provide an insight into how the hysteresis effect leads to different interfacial tensions along the expansion and compression routes. Also, the droplet shape increasingly deviates from a Laplacian shape, demonstrating an irreversible film formation during aging and ongoing hydrolysis reaction, which supports our findings via interfacial elasticity analysis.
description: Lipase is an enzyme responsible for the hydrolysis of triglycerides.1 Triglycerides, or triacylglycerols, are esters with a glycerol backbone bound to three fatty acid chains.2 Naturally occurring triglycerides are from plants and animals.3 A lipase molecule can cleave the triglyceride ester bonds, producing diglycerides, monoglycerides, glycerol, and free fatty acids.4
DOI: 10.14278/rodare.1386
title: Data Publication: Enzymatic Hydrolysis of Triglycerides at the Water–Oil Interface Studied via Interfacial Rheology Analysis of Lipase Adsorption Layers

description: The enzymatic hydrolysis of sunflower oil occurs at the water–oil interface. Therefore, the characterization of dynamic interfacial phenomena is essential for understanding the related mechanisms for process optimizations. Most of the available studies for this purpose deal with averaged interfacial properties determined via reaction kinetics and dynamic surface tension measurements. In addition to the classical approach for dynamic surface tension measurements, here, the evolution of the dilational viscoelasticity of the lipase adsorbed layer at the water–oil interface is characterized using profile analysis tensiometry. It is observed that lipase exhibits nonlinear dilational rheology depending on the concentration and age of the adsorbed layer. For reactive water–oil interfaces, the response of the interfacial tension to the sinusoidal area perturbations becomes more asymmetric with time. Surface-active products of the enzymatic hydrolysis of triglycerides render the interface less elastic during compression compared to the expansion path. The lipolysis products can facilitate desorption upon compression while inhibiting adsorption upon expansion of the interface. Lissajous plots provide an insight into how the hysteresis effect leads to different interfacial tensions along the expansion and compression routes. Also, the droplet shape increasingly deviates from a Laplacian shape, demonstrating an irreversible film formation during aging and ongoing hydrolysis reaction, which supports our findings via interfacial elasticity analysis.
description: Lipase is an enzyme responsible for the hydrolysis of triglycerides.1 Triglycerides, or triacylglycerols, are esters with a glycerol backbone bound to three fatty acid chains.2 Naturally occurring triglycerides are from plants and animals.3 A lipase molecule can cleave the triglyceride ester bonds, producing diglycerides, monoglycerides, glycerol, and free fatty acids.4
DOI: 10.14278/rodare.2037
title: Data publication: Intrinsic energy flow in laser-excited 3d ferromagnets

description: DFT data concerning the electronic structure and electron-phonon coupling of Co and Fe. NOT the atomistic spin simulations. NO experimental data.
DOI: 10.14278/rodare.2038
title: Data publication: Intrinsic energy flow in laser-excited 3d ferromagnets

description: DFT data concerning the electronic structure and electron-phonon coupling of Co and Fe. NOT the atomistic spin simulations. NO experimental data.
DOI: 10.6084/m9.figshare.22762505
title: Daily bacterial density

description: All fsc files collected for bacterial density estimates in lake water invaded with Fc7 (Flavobacterium columnare) and treated with antibiotics, phage therapy or nothing. Samples were taken from each unit every day for 7 days. The samples were fixated with 0.1% Glutaraldehyde and snap frozen before data acquisition.
DOI: 10.6084/m9.figshare.22762505.v1
title: Daily bacterial density

description: All fsc files collected for bacterial density estimates in lake water invaded with Fc7 (Flavobacterium columnare) and treated with antibiotics, phage therapy or nothing. Samples were taken from each unit every day for 7 days. The samples were fixated with 0.1% Glutaraldehyde and snap frozen before data acquisition.
DOI: 10.35078/jjo0z7
title: Replication Data for: Ficha epidemiológica de localidade: Distrito: Diamantina | Município: Congonhas do Norte

description: Levantamento Triatomínico com operações de campo ocorridas em Minas Gerais pela Superintendência de Campanhas de Saúde Pública (SUCAM) e FUNASA (Fundação Nacional de Saúde), no período de 1979 a 1999, objetivando a busca da presença de vetores da doença de Chagas ou de vestígios dessa presença. A partir dela são orientadas as operações com inseticida (pt) Triatomine survey with field operations carried out in Minas Gerais by the Public Health Campaigns Superintendence (SUCAM) and FUNASA (National Health Foundation), from 1979 to 1999, aiming to search for the presence of Chagas disease vectors or traces of that presence. From it, operations with insecticide are guided (en) Encuesta de triatominos con operaciones de campo realizada en Minas Gerais por la Superintendencia de Campañas de Salud Pública (SUCAM) y FUNASA (Fundación Nacional de Salud), de 1979 a 1999, con el objetivo de buscar la presencia de vectores de la enfermedad de Chagas o rastros de esa presencia. Desde ella se orientan las operaciones con insecticida (es)
DOI: 10.6084/m9.figshare.22762511
title: Live-dead bacterial density

description: All fsc files collected for live dead bacterial density estimates in lake water invaded with Fc7 (Flavobacterium columnare) and treated with antibiotics, phage therapy or nothing. Samples were taken from one replicate unit every day for 7 days.
DOI: 10.6084/m9.figshare.22762511.v1
title: Live-dead bacterial density

description: All fsc files collected for live dead bacterial density estimates in lake water invaded with Fc7 (Flavobacterium columnare) and treated with antibiotics, phage therapy or nothing. Samples were taken from one replicate unit every day for 7 days.
DOI: 10.5519/qd.ona2dqvq
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (4 records)
DOI: 10.6084/m9.figshare.21520857
title: Propagule pressure samples

description: These fsc files contain the bacterial density estimates used to determine the propagule pressure needed to invade the lake water with Flavobacterium columnare.