cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.12854544
title: Rayleigh-Brillouin light scattering spectroscopy of air; experiment, predictive model and dimensionless scaling

description: Spontaneous Rayleigh-Brillouin (RB) scattering experiments have been performed in air for pressures in the range 0.25–3 bar and temperatures in the range 273–333 K. The functional behaviour of the RB-spectral profile as a function of experimental parameters, such as the incident wavelength, scattering angle, pressure and temperature is analysed, as well as the dependence on thermodynamic properties of the gas, as the shear viscosity, the thermal conductivity, the internal heat capacity and the bulk viscosity. Measurements are performed in a scattering geometry detecting at a scattering angle θ=55.7∘ and an incident wavelength of λi=532.22nm, at which the Brillouin features become more pronounced than in a right angles geometry and for ultraviolet light. For pressure conditions of 1–3 bar the RB-spectra, measured at high signal-to-noise ratio, are compared to Tenti-S6 model calculations and values for the bulk viscosity of air are extracted. Values of ηb are found to exhibit a linear dependence on temperature over the measurement interval in the range 1.0--2.0×10−5Pa⋅s. A temperature dependent value is deduced from a collection of experiments to yield: ηb=(0.86×10−5Pa⋅s)+1.29×10−7⋅(T−250). These results are implemented in model calculations that were verified for the low pressure conditions (<i>p</i>&lt;1 bar) relevant for the Earth's atmosphere. As a result we demonstrate that the RB-scattering spectral profiles for air under sub-atmospheric conditions can be generated via the Tenti-S6 model, for given gas-phase and detection conditions (<i>p</i>, <i>T</i>, λi, and <i>θ</i>), and for values for the gas transport coefficients. Spectral profiles for coherent RB-scattering in air are also computed, based on the Tenti-S6 formalism, and the predictions are compared with profiles of spontaneous RB-scattering. Finally data on RB-scattering in air, obtained under a variety of pressure, temperature, wavelength and scattering angles, are analysed in terms of universal scaling, involving the dimensionless uniformity parameter <i>y</i> and the dimensionless frequency <i>x</i>. Such scaling behaviour is shown to be well behaved for a wide parameter space and implies that RB-scattering spectra can be generated for a wide range of atmospheric applications of RB-scattering. The verification of this dimensionless scaling also shows that air can be treated as an ideal gas in the atmospheric regime, where y≤1.
DOI: 10.6084/m9.figshare.12854544.v2
title: Rayleigh-Brillouin light scattering spectroscopy of air; experiment, predictive model and dimensionless scaling

description: Spontaneous Rayleigh-Brillouin (RB) scattering experiments have been performed in air for pressures in the range 0.25–3 bar and temperatures in the range 273–333 K. The functional behaviour of the RB-spectral profile as a function of experimental parameters, such as the incident wavelength, scattering angle, pressure and temperature is analysed, as well as the dependence on thermodynamic properties of the gas, as the shear viscosity, the thermal conductivity, the internal heat capacity and the bulk viscosity. Measurements are performed in a scattering geometry detecting at a scattering angle θ=55.7∘ and an incident wavelength of λi=532.22nm, at which the Brillouin features become more pronounced than in a right angles geometry and for ultraviolet light. For pressure conditions of 1–3 bar the RB-spectra, measured at high signal-to-noise ratio, are compared to Tenti-S6 model calculations and values for the bulk viscosity of air are extracted. Values of ηb are found to exhibit a linear dependence on temperature over the measurement interval in the range 1.0--2.0×10−5Pa⋅s. A temperature dependent value is deduced from a collection of experiments to yield: ηb=(0.86×10−5Pa⋅s)+1.29×10−7⋅(T−250). These results are implemented in model calculations that were verified for the low pressure conditions (<i>p</i>&lt;1 bar) relevant for the Earth's atmosphere. As a result we demonstrate that the RB-scattering spectral profiles for air under sub-atmospheric conditions can be generated via the Tenti-S6 model, for given gas-phase and detection conditions (<i>p</i>, <i>T</i>, λi, and <i>θ</i>), and for values for the gas transport coefficients. Spectral profiles for coherent RB-scattering in air are also computed, based on the Tenti-S6 formalism, and the predictions are compared with profiles of spontaneous RB-scattering. Finally data on RB-scattering in air, obtained under a variety of pressure, temperature, wavelength and scattering angles, are analysed in terms of universal scaling, involving the dimensionless uniformity parameter <i>y</i> and the dimensionless frequency <i>x</i>. Such scaling behaviour is shown to be well behaved for a wide parameter space and implies that RB-scattering spectra can be generated for a wide range of atmospheric applications of RB-scattering. The verification of this dimensionless scaling also shows that air can be treated as an ideal gas in the atmospheric regime, where y≤1.
DOI: 10.6084/m9.figshare.13033070
title: Reactive atomistic simulations of Diels-Alder-type reactions: conformational and dynamic effects in the polar cycloaddition of 2,3-dibromobutadiene radical ions with maleic anhydride

description: The kinetics, dynamics and conformational specificities for the ionic Diels-Alder reaction (polar cycloaddition) of maleic anhydride with 2,3-dibromobutadiene radical ions have been studied theoretically using multisurface adiabatic reactive molecular dynamics. A competition of concerted and stepwise reaction pathways was found and both the s-<i>cis</i> and s-<i>trans</i> conformers of the diene are reactive. The analysis of the minimum dynamic path of the reaction indicates that both, rotations and vibrations of the reactant molecules are important for driving the system towards the transition state. The rates were computed as k=5.1×10−14 s−1 for the s-<i>cis</i> and k=3.8×10−14 s−1 for the s-<i>trans</i> conformer of 2,3-dibromobutadiene at an internal temperature of 300 K. The present results are to be contrasted with the neutral variant of the title system in which only the <i>gauche</i> conformer of the diene was found to undergo a considerably slower, concerted and mostly synchronous reaction driven by the excitation of rotations. The results presented here inform detailed experimental studies of the dynamics of polar cycloadditions under single-collision conditions in the gas phase.
DOI: 10.6084/m9.figshare.12854544.v1
title: Rayleigh-Brillouin light scattering spectroscopy of air; experiment, predictive model and dimensionless scaling

description: Spontaneous Rayleigh-Brillouin (RB) scattering experiments have been performed in air for pressures in the range 0.25–3 bar and temperatures in the range 273–333 K. The functional behaviour of the RB-spectral profile as a function of experimental parameters, such as the incident wavelength, scattering angle, pressure and temperature is analysed, as well as the dependence on thermodynamic properties of the gas, as the shear viscosity, the thermal conductivity, the internal heat capacity and the bulk viscosity. Measurements are performed in a scattering geometry detecting at a scattering angle θ=55.7∘ and an incident wavelength of λi=532.22nm, at which the Brillouin features become more pronounced than in a right angles geometry and for ultraviolet light. For pressure conditions of 1–3 bar the RB-spectra, measured at high signal-to-noise ratio, are compared to Tenti-S6 model calculations and values for the bulk viscosity of air are extracted. Values of ηb are found to exhibit a linear dependence on temperature over the measurement interval in the range 1.0--2.0×10−5Pa⋅s. A temperature dependent value is deduced from a collection of experiments to yield: ηb=(0.86×10−5Pa⋅s)+1.29×10−7⋅(T−250). These results are implemented in model calculations that were verified for the low pressure conditions (<i>p</i>&lt;1 bar) relevant for the Earth's atmosphere. As a result we demonstrate that the RB-scattering spectral profiles for air under sub-atmospheric conditions can be generated via the Tenti-S6 model, for given gas-phase and detection conditions (<i>p</i>, <i>T</i>, λi, and <i>θ</i>), and for values for the gas transport coefficients. Spectral profiles for coherent RB-scattering in air are also computed, based on the Tenti-S6 formalism, and the predictions are compared with profiles of spontaneous RB-scattering. Finally data on RB-scattering in air, obtained under a variety of pressure, temperature, wavelength and scattering angles, are analysed in terms of universal scaling, involving the dimensionless uniformity parameter <i>y</i> and the dimensionless frequency <i>x</i>. Such scaling behaviour is shown to be well behaved for a wide parameter space and implies that RB-scattering spectra can be generated for a wide range of atmospheric applications of RB-scattering. The verification of this dimensionless scaling also shows that air can be treated as an ideal gas in the atmospheric regime, where y≤1.
DOI: 10.6084/m9.figshare.12917990.v1
title: A systematic approach to methyl cinnamate photodynamics

description: Methyl cinnamate (MC) is an ester within the cinnamate family. Recent time-resolved gas-phase studies have suggested that upon excitation to its first singlet ππ* (1<sup>1</sup>ππ*) state, there is initial decay to the lowest lying singlet <sup>1</sup>nπ* (1<sup>1</sup>nπ*) state within 10 ps, en route to <i>trans</i>–<i>cis</i> isomerisation. In the present study, we have implemented time-resolved ion yield (TR-IY) and time-resolved photoelectron spectroscopy (TR-PES) experiments in the gas-phase to precisely determine the lifetime of the 1<sup>1</sup>ππ* state. We found this lifetime to be ∼ 4.5 ps using both TR-IY and TR-PES. MC was also studied in a more complex cyclohexane solution environment, using transient electronic absorption spectroscopy. Along with complementary steady-state irradiation and <sup>1</sup>H NMR studies, these studies demonstrate that <i>trans–cis</i> isomerisation is preserved in the more complex, cyclohexane solution environment.
DOI: 10.6084/m9.figshare.12917990
title: A systematic approach to methyl cinnamate photodynamics

description: Methyl cinnamate (MC) is an ester within the cinnamate family. Recent time-resolved gas-phase studies have suggested that upon excitation to its first singlet ππ* (1<sup>1</sup>ππ*) state, there is initial decay to the lowest lying singlet <sup>1</sup>nπ* (1<sup>1</sup>nπ*) state within 10 ps, en route to <i>trans</i>–<i>cis</i> isomerisation. In the present study, we have implemented time-resolved ion yield (TR-IY) and time-resolved photoelectron spectroscopy (TR-PES) experiments in the gas-phase to precisely determine the lifetime of the 1<sup>1</sup>ππ* state. We found this lifetime to be ∼ 4.5 ps using both TR-IY and TR-PES. MC was also studied in a more complex cyclohexane solution environment, using transient electronic absorption spectroscopy. Along with complementary steady-state irradiation and <sup>1</sup>H NMR studies, these studies demonstrate that <i>trans–cis</i> isomerisation is preserved in the more complex, cyclohexane solution environment.
DOI: 10.6084/m9.figshare.13033070.v1
title: Reactive atomistic simulations of Diels-Alder-type reactions: conformational and dynamic effects in the polar cycloaddition of 2,3-dibromobutadiene radical ions with maleic anhydride

description: The kinetics, dynamics and conformational specificities for the ionic Diels-Alder reaction (polar cycloaddition) of maleic anhydride with 2,3-dibromobutadiene radical ions have been studied theoretically using multisurface adiabatic reactive molecular dynamics. A competition of concerted and stepwise reaction pathways was found and both the s-<i>cis</i> and s-<i>trans</i> conformers of the diene are reactive. The analysis of the minimum dynamic path of the reaction indicates that both, rotations and vibrations of the reactant molecules are important for driving the system towards the transition state. The rates were computed as k=5.1×10−14 s−1 for the s-<i>cis</i> and k=3.8×10−14 s−1 for the s-<i>trans</i> conformer of 2,3-dibromobutadiene at an internal temperature of 300 K. The present results are to be contrasted with the neutral variant of the title system in which only the <i>gauche</i> conformer of the diene was found to undergo a considerably slower, concerted and mostly synchronous reaction driven by the excitation of rotations. The results presented here inform detailed experimental studies of the dynamics of polar cycloadditions under single-collision conditions in the gas phase.
DOI: 10.6084/m9.figshare.12622703
title: Sociodemographic data and results of the surrogate virus neutralization test to detect anti-SARS-CoV-2 antibodies in asymptomatic healthcare workers.

description: This data record contains a single dataset, <b>HCW seroprevalence_FINALdataset_BMC_08072020.xlsx</b>, in .xlsx file format.<br>The dataset includes data on 400 recruited healthcare workers (HCW) from the National Public Health Laboratory and two COVID-19 designated public hospitals in Klang Valley, Malaysia between April 13th and May 12th, 2020.Sociodemographic information, history of contact with COVID-19 cases within the past month, clinical signs and symptoms, adherence to universal precautions as well as results of the surrogate virus neutralization test, to test for anti-SARS-CoV-2 antibodies, are reported.<br><b>Study aims and methodology:</b>The aim of this study was to determine the prevalence of anti-SARS-CoV-2 antibodies among asymptomatic HCW.Healthcare workers from the National Public Health Laboratory and two COVID-19 designated public hospitals in Klang Valley, Malaysia, were recruited between April 13th and May 12th, 2020. Quota sampling was applied to ensure adequate representation of the HCW involved in provision of care for patients directly and indirectly. All participants had worked in the respective healthcare facility for at least 30 days prior study enrollment. HCW who were previously confirmed with COVID-19 infection or listed as “patient under investigation” were excluded. A self-administered questionnaire was used to capture sociodemographic information, history of contact with COVID-19 cases within the past month, clinical signs and symptoms and adherence to universal precautions. Blood samples were taken to test for anti-SARS-CoV-2 antibodies by surrogate virus neutralization test.<br>
DOI: 10.6084/m9.figshare.12622703.v1
title: Sociodemographic data and results of the surrogate virus neutralization test to detect anti-SARS-CoV-2 antibodies in asymptomatic healthcare workers.

description: This data record contains a single dataset, <b>HCW seroprevalence_FINALdataset_BMC_08072020.xlsx</b>, in .xlsx file format.<br>The dataset includes data on 400 recruited healthcare workers (HCW) from the National Public Health Laboratory and two COVID-19 designated public hospitals in Klang Valley, Malaysia between April 13th and May 12th, 2020.Sociodemographic information, history of contact with COVID-19 cases within the past month, clinical signs and symptoms, adherence to universal precautions as well as results of the surrogate virus neutralization test, to test for anti-SARS-CoV-2 antibodies, are reported.<br><b>Study aims and methodology:</b>The aim of this study was to determine the prevalence of anti-SARS-CoV-2 antibodies among asymptomatic HCW.Healthcare workers from the National Public Health Laboratory and two COVID-19 designated public hospitals in Klang Valley, Malaysia, were recruited between April 13th and May 12th, 2020. Quota sampling was applied to ensure adequate representation of the HCW involved in provision of care for patients directly and indirectly. All participants had worked in the respective healthcare facility for at least 30 days prior study enrollment. HCW who were previously confirmed with COVID-19 infection or listed as “patient under investigation” were excluded. A self-administered questionnaire was used to capture sociodemographic information, history of contact with COVID-19 cases within the past month, clinical signs and symptoms and adherence to universal precautions. Blood samples were taken to test for anti-SARS-CoV-2 antibodies by surrogate virus neutralization test.<br>
DOI: 10.21227/xe1n-nd49
title: Forecast for January 24

description: Forecast for January 24
DOI: 10.6084/m9.figshare.14260676
title: Supplementary Material for: Potassium Trajectories prior to Dialysis and Mortality following Dialysis Initiation in Patients with Advanced CKD

description: <b><i>Introduction:</i></b> Patients with advanced non-dialysis-dependent CKD (NDD-CKD) have a reduced ability for maintaining plasma potassium (<i>K</i>) in normal range. Deviation from normal plasma <i>K</i> ranges is associated with increased mortality; however, the average trajectory of plasma <i>K</i> over time in patients with advanced NDD-CKD and the outcomes associated with plasma <i>K</i> trajectory are unknown. <b><i>Methods:</i></b> We identified 34,167 US veterans with advanced NDD-CKD transitioning to dialysis between October 2007 and March 2015 with at least 1 <i>K</i> measurement each year over a 3-year period prior to dialysis transition (3-year prelude). The <i>K</i> trajectory defined as the change in <i>K</i> (slope) per year over the entire 3-year prelude was estimated using linear mixed-effects models. The association between unadjusted (crude) <i>K</i> slope (categorized as stable [−0.09 to 0.09 mEq/L/year], decreasing [≤−0.10 mEq/L/year], and increasing [≥0.10 mEq/L/year]) and time to all-cause and cardiovascular mortality during the 6 months following dialysis initiation was assessed using multivariable-adjusted survival models. <b><i>Results:</i></b> The crude and multivariable-adjusted <i>K</i> slopes (mean, 95% CI) over the 3-year prelude were 0.008 (0.0059, 0.0110) and −0.15 mEq/L/year (−0.19, −0.11), respectively. Decreasing <i>K</i> slope was associated with higher multivariable-adjusted risk of all-cause mortality (adjusted hazard ratio [95% CI] vs. stable <i>K</i> slope: 1.08 [1.00–1.17]). No association was observed between <i>K</i> slope and cardiovascular mortality. <b><i>Discussion/Conclusion:</i></b> The average intraindividual plasma <i>K</i> trajectory is remarkably stable in patients with advanced NDD-CKD. A decreasing <i>K</i> slope is associated with higher all-cause mortality risk.
DOI: 10.6084/m9.figshare.14260676.v1
title: Supplementary Material for: Potassium Trajectories prior to Dialysis and Mortality following Dialysis Initiation in Patients with Advanced CKD

description: <b><i>Introduction:</i></b> Patients with advanced non-dialysis-dependent CKD (NDD-CKD) have a reduced ability for maintaining plasma potassium (<i>K</i>) in normal range. Deviation from normal plasma <i>K</i> ranges is associated with increased mortality; however, the average trajectory of plasma <i>K</i> over time in patients with advanced NDD-CKD and the outcomes associated with plasma <i>K</i> trajectory are unknown. <b><i>Methods:</i></b> We identified 34,167 US veterans with advanced NDD-CKD transitioning to dialysis between October 2007 and March 2015 with at least 1 <i>K</i> measurement each year over a 3-year period prior to dialysis transition (3-year prelude). The <i>K</i> trajectory defined as the change in <i>K</i> (slope) per year over the entire 3-year prelude was estimated using linear mixed-effects models. The association between unadjusted (crude) <i>K</i> slope (categorized as stable [−0.09 to 0.09 mEq/L/year], decreasing [≤−0.10 mEq/L/year], and increasing [≥0.10 mEq/L/year]) and time to all-cause and cardiovascular mortality during the 6 months following dialysis initiation was assessed using multivariable-adjusted survival models. <b><i>Results:</i></b> The crude and multivariable-adjusted <i>K</i> slopes (mean, 95% CI) over the 3-year prelude were 0.008 (0.0059, 0.0110) and −0.15 mEq/L/year (−0.19, −0.11), respectively. Decreasing <i>K</i> slope was associated with higher multivariable-adjusted risk of all-cause mortality (adjusted hazard ratio [95% CI] vs. stable <i>K</i> slope: 1.08 [1.00–1.17]). No association was observed between <i>K</i> slope and cardiovascular mortality. <b><i>Discussion/Conclusion:</i></b> The average intraindividual plasma <i>K</i> trajectory is remarkably stable in patients with advanced NDD-CKD. A decreasing <i>K</i> slope is associated with higher all-cause mortality risk.
DOI: 10.6084/m9.figshare.14185636
title: Taxonomic and phylogenetic reassessment of a large-bodied dinosaur from the earliest dinosaur-bearing beds (Carnian, Upper Triassic) from southern Brazil

description: Upper Triassic (Carnian) strata from the Candelária Sequence of southern Brazil bear the oldest records of dinosaurs worldwide. In consequence, investigation of the specimens yielded by these fossiliferous units is crucial for a more comprehensive knowledge regarding the origin, early diversification and radiation of dinosaurs. Herein we reassess a dinosaur specimen from Brazil, informally known as the ‘Big <i>Saturnalia</i>’, a supposed large-sized sauropodomorph unearthed at the ‘Cerro da Alemoa’ locality in Santa Maria municipality, Rio Grande do Sul State. However, our phylogenetic analyses and comparisons of the known elements of this specimen resulted in herrerasaurid affinities instead. In fact, it is the largest specimen so far of a herrerasaurid from the Candelária Sequence. It preserves cranial and postcranial elements, with the former being unprecedented for dinosaurs from the Alemoa local fauna. The morphology of the specimen allows new insights into the anatomy, evolution and distribution of some character states among Herrerasauridae, including but not limited to the typical craniocaudally short caudal dorsal vertebrae. Moreover, the specimen adds to the dinosauromorph diversity in the Carnian units of southern Brazil and its large size provides further support for herrerasaurids as top-tier predators during the dawn of dinosaurs in south-western Pangaea.
DOI: 10.6084/m9.figshare.14185636.v1
title: Taxonomic and phylogenetic reassessment of a large-bodied dinosaur from the earliest dinosaur-bearing beds (Carnian, Upper Triassic) from southern Brazil

description: Upper Triassic (Carnian) strata from the Candelária Sequence of southern Brazil bear the oldest records of dinosaurs worldwide. In consequence, investigation of the specimens yielded by these fossiliferous units is crucial for a more comprehensive knowledge regarding the origin, early diversification and radiation of dinosaurs. Herein we reassess a dinosaur specimen from Brazil, informally known as the ‘Big <i>Saturnalia</i>’, a supposed large-sized sauropodomorph unearthed at the ‘Cerro da Alemoa’ locality in Santa Maria municipality, Rio Grande do Sul State. However, our phylogenetic analyses and comparisons of the known elements of this specimen resulted in herrerasaurid affinities instead. In fact, it is the largest specimen so far of a herrerasaurid from the Candelária Sequence. It preserves cranial and postcranial elements, with the former being unprecedented for dinosaurs from the Alemoa local fauna. The morphology of the specimen allows new insights into the anatomy, evolution and distribution of some character states among Herrerasauridae, including but not limited to the typical craniocaudally short caudal dorsal vertebrae. Moreover, the specimen adds to the dinosauromorph diversity in the Carnian units of southern Brazil and its large size provides further support for herrerasaurids as top-tier predators during the dawn of dinosaurs in south-western Pangaea.
DOI: 10.5281/zenodo.4627291
title: Identity and the Availability of Emergency Contraception from Pharmacies in Istanbul, Turkey

description: Raw data for research on availability of emergency contraception from pharmacies in Istanbul, Turkey.