cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13058840.v1
title: Data and code for "Modified Parker's method for gravity forward modeling of general polyhedral models"

description: We propose a new modified Parker's method for the efficient forward modeling of gravity fields caused by general polyhedral sources with either constant or arbitrarily variable density distributions. The method is implemented first by reducing the 3D Newtonian volume integral into summation of 2D surface integrals over the polyhedron's boundary facets, or by decomposing the polyhedron into a tetrahedron mesh, depending on whether the polyhedron is of constant or variable density. Then an irregularly distributed mass point model is obtained by applying either 2D or 3D Gaussian quadrature to each triangular surface or tetrahedron element. Finally the mass point model is evaluated efficiently using a combination of Non-Uniform Fast Fourier Transform (NUFFT) and Gauss-FFT algorithms. Optimal orders for the Gaussian quadratures and parameters for the hybrid spectral sampling are determined empirically to guarantee a predefined relative error of 0.01%. The method is demonstrated using both synthetic and real polyhedral models, including a sphere model approximated by a polyhedron, two asteroids, and a digital elevation model in the Himalaya region. The numerical results show that the modified Parker's method can improve the computational efficiency by several orders of magnitude while obtaining almost the same simulation results as the analytical solution of the polyhedron in the space domain. The new method is suitable for the fast computation of the gravity potential, the gravity vector, and the gravity gradient tensor due to polyhedral models such as geological abnormal bodies, asteroids, and single or multilayer density interface models with triangulated surfaces. <br>
DOI: 10.5517/ccdc.csd.cc20p0j8
title: CCDC 1867239: Experimental Crystal Structure Determination

description: Related Article: Atittaya Meenongwa, Rosa Brissos, Chaiyaporn Soikum, Prapansak Chaveerach, Patrick Gamez, Yanee Trongpanich, Unchulee Chaveerach|2020|CSD Communication|||
description: Related Article: Atittaya Meenongwa, Rosa F. Brissos, Chaiyaporn Soikum, Prapansak Chaveerach, Yanee Trongpanich, Unchulee Chaveerach|2021|J.Mol.Struct.|1241|130645|doi:10.1016/j.molstruc.2021.130645
DOI: 10.5517/ccdc.csd.cc265w6h
title: CCDC 2031436: Experimental Crystal Structure Determination

description: Related Article: Segun D. Oladipo, Tunde L. Yusuf, Sizwe J. Zamisa, Micheal Shapi, Tomilola J. Ajayi|2021|J.Mol.Struct.|1241|130620|doi:10.1016/j.molstruc.2021.130620
DOI: 10.6084/m9.figshare.12896663
title: Niche Partitioning of Microbial Communities at an Ancient Vitrified Hillfort: Implications for Vitrified Radioactive Waste Disposal

description: Because microbes cannot be eliminated from radioactive waste disposal facilities, the consequences of bio-colonization must be understood. At a pre-Viking era vitrified hillfort, Broborg, Sweden, anthropogenic glass has been subjected to bio-colonization for over 1,500 years. Broborg is used as a habitat analogue for disposed radioactive waste glass to inform how microbial processes might influence long-term glass durability. Electron microscopy and DNA sequencing of surficial material from the Broborg vitrified wall, adjacent soil, and general topsoil show that the ancient glass supports a niche microbial community of bacteria, fungi, and protists potentially involved in glass alteration. Communities associated with the vitrified wall are distinct and less diverse than soil communities. The vitrified niche of the wall and adjacent soil are dominated by lichens, lichen-associated microbes, and other epilithic, endolithic, and epigeic organisms. These organisms exhibit potential bio-corrosive properties, including silicate dissolution, extraction of essential elements, and secretion of geochemically reactive organic acids, that could be detrimental to glass durability. However, long-term biofilms can also possess a homeostatic function that could limit glass alteration. This study documents potential impacts that microbial colonization and niche partitioning can have on glass alteration, and subsequent release of radionuclides from a disposal facility for vitrified radioactive waste.
DOI: 10.6084/m9.figshare.13011231
title: Diversity of Bacterial Populations with Iron Oxide/Hydroxide Formations in the Abandoned Sitarjevec Mine (Slovenia)

description: The abandoned Sitarjevec mine represents a specific environment (complete darkness; 10 °C) with waters of pH 3 and it contains various ores (e.g. lead, mercury, zinc, iron, copper) and many different minerals (e.g. anglesite, baryte, cinnabar, pyrite, cerussite, quartz, siderite). The aim of this study was to characterize the iron oxide/hydroxide speleothems that show rapid growth of up to 5 cm/year. Their morphological and chemical characterization showed that they have a layered structure with different ferrihydrite minerals (i.e. goethite, feroxyhyte, lepidocrocite). Scanning electron microscopy–energy dispersive X-ray spectrometry confirmed that the surface layers were very porous, while for the inner parts, the bulk was compact. Bacterial populations in these speleothems and their environment were analyzed using <i>16S rRNA</i> sequencing. These data revealed a great diversity of bacteria, which included 19–34 phyla across different samples. Proteobacteria were dominant in all of the samples (60–95%), although the highest bacterial diversity was seen for a water sample from the base of the speleothem, with 670 different genera and 100 different species detected. Among these there were typical iron-oxidizing bacteria, like <i>Gallionella capsiferriformans</i>, <i>Sideroxydans lithotrophicus</i>, <i>Sphingomonas echinoides</i>, <i>Candidatus Nitrotoga Nitrotoga</i>, <i>Leptospirillum ferrooxidans</i>, and <i>Ferrovum myxofaciens</i>. These iron-oxidizing bacteria were not present in other samples from the mine. Therefore, these bacteria might be involved in the structural growth of these speleothems. The specific bacterial interactions with the minerals under the environmental conditions in the mine need to be further analyzed and evaluated.
DOI: 10.6084/m9.figshare.12948407.v1
title: Tracing the Early Emergence of Microbial Sulfur Metabolisms

description: Hydrogen sulfide (<i>n</i>H<sub>2</sub>S) and sulfur oxide (SO<i><sub>n</sub></i>; <i>n</i> = 1, 2, 3) gases in early Earth’s globally anoxic atmosphere were subjected to gas-phase chemical transformations by UV light. A principal photolysis pathway at that time produced elemental sulfur aerosols with mass-independently fractionated (MIF) isotopic values carrying variable minor isotope (<sup>33</sup>S, <sup>36</sup>S) compositions. These rained into the sulfate-deficient Archean (ca. 3.85–2.5 Ga) oceans to react with [Fe<sup>2+</sup>]<sub>aq</sub> and form sedimentary sulfides. The MIF-bearing sulfides were incorporated into Archean sediments, including banded iron formations (BIF). Such aerosols may also have fueled microbial sulfur metabolisms, and thus are traceable by the MIF sulfur isotopes. Yet, data show that before ∼3.5 Ga mass-dependent<sup>34</sup>S/<sup>32</sup>S values in Early Archean sediments tend to fall within a narrow (±0.1%) range even as they carry <i>mass-independent</i> values. By about 3.5 Ga, <sup>34</sup>S/<sup>32</sup>S values show much greater changes (&gt;1%) in range congruent with microbial metabolic processing. Here, we trace probable pathways of elemental sulfur aerosols into Archean sediments, and couple our study with analysis of the evolutionary relationships of enzymes involved in sulfur metabolism to explain the observed trends. Our model explains why elemental sulfur aerosols were apparently not utilized by the Eoarchean (pre-3.65 Ga) biosphere even though an immediate precursor to the required enzyme may have already been present.HighlightsEvolution of microbial sulfur metabolisms is tracked by multiple sulfur isotopesAlkaline hydrothermal vents were an abode for early microbial lifeSulfite detoxification prompted anaerobic respirationReversal of respiratory electron transport chain (ETC) stimulated photothiotrophySurplus e- acceptors permitted the emergence of elemental sulfur reduction Evolution of microbial sulfur metabolisms is tracked by multiple sulfur isotopes Alkaline hydrothermal vents were an abode for early microbial life Sulfite detoxification prompted anaerobic respiration Reversal of respiratory electron transport chain (ETC) stimulated photothiotrophy Surplus e- acceptors permitted the emergence of elemental sulfur reduction
DOI: 10.6084/m9.figshare.12896663.v1
title: Niche Partitioning of Microbial Communities at an Ancient Vitrified Hillfort: Implications for Vitrified Radioactive Waste Disposal

description: Because microbes cannot be eliminated from radioactive waste disposal facilities, the consequences of bio-colonization must be understood. At a pre-Viking era vitrified hillfort, Broborg, Sweden, anthropogenic glass has been subjected to bio-colonization for over 1,500 years. Broborg is used as a habitat analogue for disposed radioactive waste glass to inform how microbial processes might influence long-term glass durability. Electron microscopy and DNA sequencing of surficial material from the Broborg vitrified wall, adjacent soil, and general topsoil show that the ancient glass supports a niche microbial community of bacteria, fungi, and protists potentially involved in glass alteration. Communities associated with the vitrified wall are distinct and less diverse than soil communities. The vitrified niche of the wall and adjacent soil are dominated by lichens, lichen-associated microbes, and other epilithic, endolithic, and epigeic organisms. These organisms exhibit potential bio-corrosive properties, including silicate dissolution, extraction of essential elements, and secretion of geochemically reactive organic acids, that could be detrimental to glass durability. However, long-term biofilms can also possess a homeostatic function that could limit glass alteration. This study documents potential impacts that microbial colonization and niche partitioning can have on glass alteration, and subsequent release of radionuclides from a disposal facility for vitrified radioactive waste.
DOI: 10.6084/m9.figshare.12948407
title: Tracing the Early Emergence of Microbial Sulfur Metabolisms

description: Hydrogen sulfide (<i>n</i>H<sub>2</sub>S) and sulfur oxide (SO<i><sub>n</sub></i>; <i>n</i> = 1, 2, 3) gases in early Earth’s globally anoxic atmosphere were subjected to gas-phase chemical transformations by UV light. A principal photolysis pathway at that time produced elemental sulfur aerosols with mass-independently fractionated (MIF) isotopic values carrying variable minor isotope (<sup>33</sup>S, <sup>36</sup>S) compositions. These rained into the sulfate-deficient Archean (ca. 3.85–2.5 Ga) oceans to react with [Fe<sup>2+</sup>]<sub>aq</sub> and form sedimentary sulfides. The MIF-bearing sulfides were incorporated into Archean sediments, including banded iron formations (BIF). Such aerosols may also have fueled microbial sulfur metabolisms, and thus are traceable by the MIF sulfur isotopes. Yet, data show that before ∼3.5 Ga mass-dependent<sup>34</sup>S/<sup>32</sup>S values in Early Archean sediments tend to fall within a narrow (±0.1%) range even as they carry <i>mass-independent</i> values. By about 3.5 Ga, <sup>34</sup>S/<sup>32</sup>S values show much greater changes (&gt;1%) in range congruent with microbial metabolic processing. Here, we trace probable pathways of elemental sulfur aerosols into Archean sediments, and couple our study with analysis of the evolutionary relationships of enzymes involved in sulfur metabolism to explain the observed trends. Our model explains why elemental sulfur aerosols were apparently not utilized by the Eoarchean (pre-3.65 Ga) biosphere even though an immediate precursor to the required enzyme may have already been present.HighlightsEvolution of microbial sulfur metabolisms is tracked by multiple sulfur isotopesAlkaline hydrothermal vents were an abode for early microbial lifeSulfite detoxification prompted anaerobic respirationReversal of respiratory electron transport chain (ETC) stimulated photothiotrophySurplus e- acceptors permitted the emergence of elemental sulfur reduction Evolution of microbial sulfur metabolisms is tracked by multiple sulfur isotopes Alkaline hydrothermal vents were an abode for early microbial life Sulfite detoxification prompted anaerobic respiration Reversal of respiratory electron transport chain (ETC) stimulated photothiotrophy Surplus e- acceptors permitted the emergence of elemental sulfur reduction
DOI: 10.6084/m9.figshare.13011231.v1
title: Diversity of Bacterial Populations with Iron Oxide/Hydroxide Formations in the Abandoned Sitarjevec Mine (Slovenia)

description: The abandoned Sitarjevec mine represents a specific environment (complete darkness; 10 °C) with waters of pH 3 and it contains various ores (e.g. lead, mercury, zinc, iron, copper) and many different minerals (e.g. anglesite, baryte, cinnabar, pyrite, cerussite, quartz, siderite). The aim of this study was to characterize the iron oxide/hydroxide speleothems that show rapid growth of up to 5 cm/year. Their morphological and chemical characterization showed that they have a layered structure with different ferrihydrite minerals (i.e. goethite, feroxyhyte, lepidocrocite). Scanning electron microscopy–energy dispersive X-ray spectrometry confirmed that the surface layers were very porous, while for the inner parts, the bulk was compact. Bacterial populations in these speleothems and their environment were analyzed using <i>16S rRNA</i> sequencing. These data revealed a great diversity of bacteria, which included 19–34 phyla across different samples. Proteobacteria were dominant in all of the samples (60–95%), although the highest bacterial diversity was seen for a water sample from the base of the speleothem, with 670 different genera and 100 different species detected. Among these there were typical iron-oxidizing bacteria, like <i>Gallionella capsiferriformans</i>, <i>Sideroxydans lithotrophicus</i>, <i>Sphingomonas echinoides</i>, <i>Candidatus Nitrotoga Nitrotoga</i>, <i>Leptospirillum ferrooxidans</i>, and <i>Ferrovum myxofaciens</i>. These iron-oxidizing bacteria were not present in other samples from the mine. Therefore, these bacteria might be involved in the structural growth of these speleothems. The specific bacterial interactions with the minerals under the environmental conditions in the mine need to be further analyzed and evaluated.
DOI: 10.5281/zenodo.4716779
title: ABEL-FRET: tether-free single-molecule FRET with hydrodynamic profiling

description: <strong>Raw Data related to the manuscript: </strong> "ABEL-FRET: tether-free single-molecule FRET with hydrodynamic profiling" <strong>Contains the following files: </strong> ReadMe.txt - a quick introduction to the upload ABEL-FRET-data-format-exampleCode.docx - a detailed description of the data format, and description of two Example code files included in RawDataForZenodo.zip RawDataForZenodo.zip - the raw data and example code files arranged in folders (one folder per experiment) and an additional folder for the example code files
description: This work was partly supported by a grant from the US Department of Energy Office of Basic Energy Sciences and Photosynthetic Systems Grant DE-SC0002423
DOI: 10.5281/zenodo.4716778
title: ABEL-FRET: tether-free single-molecule FRET with hydrodynamic profiling

description: <strong>Raw Data related to the manuscript: </strong> "ABEL-FRET: tether-free single-molecule FRET with hydrodynamic profiling" <strong>Contains the following files: </strong> ReadMe.txt - a quick introduction to the upload ABEL-FRET-data-format-exampleCode.docx - a detailed description of the data format, and description of two Example code files included in RawDataForZenodo.zip RawDataForZenodo.zip - the raw data and example code files arranged in folders (one folder per experiment) and an additional folder for the example code files
description: This work was partly supported by a grant from the US Department of Energy Office of Basic Energy Sciences and Photosynthetic Systems Grant DE-SC0002423
DOI: 10.34740/kaggle/dsv/2270952
title: Twitter: Trending Tweets per week (updated weekly)
DOI: 10.6084/m9.figshare.13469294
title: Understanding local health departments decision to pursue/defer accreditation: A mixed-method systems thinking approach

description: This study explores factors impacting local health departments (LHDs) decision to pursue accreditation in states with low public health expenditures. With only three accredited LHDs so far and as a state with a low public health expenditure, Indiana serves as an example for exploring possible factors impacting the LHD’s decision to pursue accreditation. We used the systems thinking approach to understand LHDs’ organizational characteristics impacting their decision to pursue accreditation using a mixed-method of quantitative (descriptive statistics/random forests) and qualitative (interviews) approaches. We interviewed 12 local health departments across Indiana, six of which were pursuing accreditation while the others had deferred it. Using the descriptive analysis of the interviews and the random forests variable importance, we identified significant organizational factors that impacted the LHD decision. The variable importance method identified <i>guiding-information</i> measure as the most significant factor for pursuing accreditation. <i>Guiding information</i> shows whether the guidelines provided by the governing entities were clear and coordinated. Another distinguishing factor among the pursuing/deferring LHDs was the implementation measure. Similar to pursuing LHDs, the deferring LHDs had started the quality improvement process for accreditation, but the activities got halted during the implementation phase. The priorities and leadership of the governing entities were the main drivers for the successful implementation of accreditation. Moreover, aligning the tasks required in the accreditation process with the LHDs regular quality improvement activities may facilitate achieving accreditation.
DOI: 10.6084/m9.figshare.13469294.v1
title: Understanding local health departments decision to pursue/defer accreditation: A mixed-method systems thinking approach

description: This study explores factors impacting local health departments (LHDs) decision to pursue accreditation in states with low public health expenditures. With only three accredited LHDs so far and as a state with a low public health expenditure, Indiana serves as an example for exploring possible factors impacting the LHD’s decision to pursue accreditation. We used the systems thinking approach to understand LHDs’ organizational characteristics impacting their decision to pursue accreditation using a mixed-method of quantitative (descriptive statistics/random forests) and qualitative (interviews) approaches. We interviewed 12 local health departments across Indiana, six of which were pursuing accreditation while the others had deferred it. Using the descriptive analysis of the interviews and the random forests variable importance, we identified significant organizational factors that impacted the LHD decision. The variable importance method identified <i>guiding-information</i> measure as the most significant factor for pursuing accreditation. <i>Guiding information</i> shows whether the guidelines provided by the governing entities were clear and coordinated. Another distinguishing factor among the pursuing/deferring LHDs was the implementation measure. Similar to pursuing LHDs, the deferring LHDs had started the quality improvement process for accreditation, but the activities got halted during the implementation phase. The priorities and leadership of the governing entities were the main drivers for the successful implementation of accreditation. Moreover, aligning the tasks required in the accreditation process with the LHDs regular quality improvement activities may facilitate achieving accreditation.
DOI: 10.6084/m9.figshare.14658759
title: Data for the manuscript "Digital rock reconstruction with user-defined properties using conditional generative adversarial networks"

description: This zipped file contains the training data and results data of three experiments in the manuscript "Digital rock reconstruction with user-defined properties using conditional generative adversarial networks".
DOI: 10.6084/m9.figshare.14658759.v1
title: Data for the manuscript "Digital rock reconstruction with user-defined properties using conditional generative adversarial networks"

description: This zipped file contains the training data and results data of three experiments in the manuscript "Digital rock reconstruction with user-defined properties using conditional generative adversarial networks".
DOI: 10.6084/m9.figshare.14676477
title: Datasets.csv

description: The data are gotten from the port key performance indicators associated with port operations. Monthly time series from 2008 - 2020 <br>
DOI: 10.6084/m9.figshare.14676477.v1
title: Datasets.csv

description: The data are gotten from the port key performance indicators associated with port operations. Monthly time series from 2008 - 2020 <br>
DOI: 10.6084/m9.figshare.12848832
title: Techno-economic analysis of air-source heat pump (ASHP) technology for single-detached home heating applications in Canada

description: The air-source heat pump (ASHP) is a popular system that does not see much use in cold-climates despite its high potential in low carbon footprint. This study was designed to evaluate the techno-economic feasibility of its application to single-detached homes in Canada. First, a set of support vector regression (SVR) models was developed by a housing database for prediction of the exposed surface areas of homes in five Canadian cities: Vancouver, Toronto, Montreal, Edmonton, and Yellowknife. The predicted areas were then used to estimate the heat demands of all homes. As a result, the technical evaluation was conducted by comparison of the heat loss rate with the heat supply rate of ASHPs. Annual energy consumption was calculated using a bin method for furnace-alone and furnace/ASHP hybrid systems. Seasonal operating costs and greenhouse gases (GHG) emissions were estimated by utility costs and emissions factors for each city. Our findings show that Vancouver, Toronto, and Montreal are technically feasible to adopt the ASHP technology for economic and low GHG emission benefits. Although currently Edmonton and Yellowknife could not theoretically gain ASHP’s benefits, the ASHP technology is still a promising technology to be implemented in the future if renewable energy infrastructures are established.