cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14278886.v1
title: Wastewater-based epidemiology as a strategy for community monitoring, mapping of hotspots and early warning systems o COVID-19

description: The ability to monitor the spread of diseases is essential for prevention, intervention and control practices. In this context, wastewater-based epidemiology (WBE) has been applied to empirically evaluate the exposure of populations to chemical substances and pathogens of emerging concern in near real time. During the current COVID-19 pandemic, WBE remains an innovative epidemiological tool, with the potential to complement infectious disease surveillance systems. Recent studies on WBE and COVID-19 are based on the monitoring of viral RNA fragments as target biomarkers for SARS-CoV-2 via RT-qPCR and allied techniques. Literature results have been shown the potential of WBE as an innovative tool to monitor viral spread in large communities, map contagion curves and hotspots, identify the contribution of asymptomatic individuals, and subsidize early warning systems for disease outbreaks. WBE can offer less expensive responses for monitoring large populations compared to individual clinical tests which are not feasible on large scales. This aspect is important in terms of health surveillance and associated public policies, notably where clinical tests are scarce or underestimated and in less developed regions with inadequate sanitation conditions.
DOI: 10.6084/m9.figshare.14278883
title: Radionuclides as markers of a new time: the anthropocene

description: On May 2019, the members of the Anthropocene Working Group completed a binding vote to affirm some of the key questions that have been agreed in 2016: the Anthropocene should be considered as a formal chronostratigraphic unit, defined by a Global Boundary Stratotype Section and Point (GSSP), using one of the stratigraphic signals around the mid-twentieth century of the Common Era. The fallout from nuclear weapons testing appears as the most suitable GSSP. In this article, the main anthropogenic markers are discussed as well as the sources or human-made radiation and the signature of nuclear weapons testing. The appearance of 239+240Pu in the early 1950s and the clear peak, in 1963, makes a good marker. High resolution archives include layers of sedimentary rocks, lacustrine and marine sediments and corals and polar ice cores. A coupled application of other radioactive isotopes, as 137Cs, 14C and 241Am, may be useful to categorize distinct fallout signatures. A site to define the Anthropocene (golden spike) would ideally be located between 30º and 60º north of the equator. Nevertheless, results obtained in sediments on the Brazilian coast showed that both 239+240Pu and 137Cs signatures could be detected and quantified as markers of this “atomic age”.
DOI: 10.6084/m9.figshare.14278888
title: Construção de equipamento de baixo custo para enrolar filamentos de impressoras 3D

description: The increase in demand for both fast and inexpensive prototyping of objects, with a certain degree of resilience and durability, is the main reason why 3D printing has become part of the concept of industry 4.0 and it is omnipresent in research facilities and industries around the world. In this work, we describe step-by-step the construction process of a filament winder that can be adapted for many commercially available bench-size polymer extruders. The electronic circuit used to regulate the winding rate, and therefore the thickness of the filament, is completely based on simple open-code microcontrollers such as Arduino Uno. Finally, it is showed that using this system it is possible to obtain printable ABS filaments with a wide range of thicknesses and a margin of error of around 5%.
DOI: 10.6084/m9.figshare.14278883.v1
title: Radionuclides as markers of a new time: the anthropocene

description: On May 2019, the members of the Anthropocene Working Group completed a binding vote to affirm some of the key questions that have been agreed in 2016: the Anthropocene should be considered as a formal chronostratigraphic unit, defined by a Global Boundary Stratotype Section and Point (GSSP), using one of the stratigraphic signals around the mid-twentieth century of the Common Era. The fallout from nuclear weapons testing appears as the most suitable GSSP. In this article, the main anthropogenic markers are discussed as well as the sources or human-made radiation and the signature of nuclear weapons testing. The appearance of 239+240Pu in the early 1950s and the clear peak, in 1963, makes a good marker. High resolution archives include layers of sedimentary rocks, lacustrine and marine sediments and corals and polar ice cores. A coupled application of other radioactive isotopes, as 137Cs, 14C and 241Am, may be useful to categorize distinct fallout signatures. A site to define the Anthropocene (golden spike) would ideally be located between 30º and 60º north of the equator. Nevertheless, results obtained in sediments on the Brazilian coast showed that both 239+240Pu and 137Cs signatures could be detected and quantified as markers of this “atomic age”.
DOI: 10.6084/m9.figshare.14278889
title: LABORATORY INVESTIGATION OF X-RAY PHOTOLYSIS OF METHANOL ICE AND ITS IMPLICATION ON ASTROPHYSICAL ENVIRONMENTS

description: Methanol (CH3OH) is one of the most abundant organic molecules in astrophysical environments. It has been found in cold regions such as surfaces of comets, ices near young stellar objects and protoplanetary disks, as well as in the gas phase in different regions in space. In this work, we experimentally simulate the methanol ice and its behavior when irradiated by broadband soft X-rays. The experiments were performed at the Brazilian Synchrotron Facility LNLS/CNPEM, employing a broadband photon beam (6 to 2000 eV). The frozen sample was analyzed in situ by infrared spectroscopy (IR) in simulated astrophysical at different radiation fluences. The results show the formation of several new species such as CO2, CO, H2O and CH4 during the photolysis CH3OH ice by soft X-rays. We determined effective destruction and formation cross-section, as well as the chemical equilibrium fluence (FE) and desorption yields. The timescale to reach chemical equilibrium in some astrophysical environments with soft X-rays were estimated. The result helps us to understand the photolysis induced by X-rays in organic-rich ices in space environments.
DOI: 10.6084/m9.figshare.14278887
title: Challenges and current perspectives on chemistry teachers formation: expectations about professional master in chemistry in National Network (PROFQUI)

description: In Brazil, the continuing education of chemistry teachers has recently begun to form part of a broader public policy: the Professional Master Programs for the Qualification of Teachers of the Public Basic School (ProEB). The overall objective of these programs would be to contribute to the professional development by conducting qualified and current research that seeks to improve professional practices. Specifically, this article aims to present the perceptions of students and teachers in the initial phase of implementation of the Professional Master of Chemistry in National Network (PROFQUI). In this sense, the following are addressed: a) the aspects of teacher education in undergraduate chemistry courses; b) the continuing education of these teachers; c) the proposal of the professional masters, with special attention to PROFQUI; d) the initial data from a longitudinal survey involving 44 chemistry teachers and 27 university professors, collected from 6 higher education institutions participating in the PROFQUI. In short, it can be concluded that teachers of basic education seek from their professional development to improve the teaching of school chemistry. In this sense, such intended improvements are not only about scientific updating in chemistry, but also about didactic resources and possible practices and activities that contribute to their professional performance.
DOI: 10.6084/m9.figshare.14278887.v1
title: Challenges and current perspectives on chemistry teachers formation: expectations about professional master in chemistry in National Network (PROFQUI)

description: In Brazil, the continuing education of chemistry teachers has recently begun to form part of a broader public policy: the Professional Master Programs for the Qualification of Teachers of the Public Basic School (ProEB). The overall objective of these programs would be to contribute to the professional development by conducting qualified and current research that seeks to improve professional practices. Specifically, this article aims to present the perceptions of students and teachers in the initial phase of implementation of the Professional Master of Chemistry in National Network (PROFQUI). In this sense, the following are addressed: a) the aspects of teacher education in undergraduate chemistry courses; b) the continuing education of these teachers; c) the proposal of the professional masters, with special attention to PROFQUI; d) the initial data from a longitudinal survey involving 44 chemistry teachers and 27 university professors, collected from 6 higher education institutions participating in the PROFQUI. In short, it can be concluded that teachers of basic education seek from their professional development to improve the teaching of school chemistry. In this sense, such intended improvements are not only about scientific updating in chemistry, but also about didactic resources and possible practices and activities that contribute to their professional performance.
DOI: 10.6084/m9.figshare.14278888.v1
title: Construção de equipamento de baixo custo para enrolar filamentos de impressoras 3D

description: The increase in demand for both fast and inexpensive prototyping of objects, with a certain degree of resilience and durability, is the main reason why 3D printing has become part of the concept of industry 4.0 and it is omnipresent in research facilities and industries around the world. In this work, we describe step-by-step the construction process of a filament winder that can be adapted for many commercially available bench-size polymer extruders. The electronic circuit used to regulate the winding rate, and therefore the thickness of the filament, is completely based on simple open-code microcontrollers such as Arduino Uno. Finally, it is showed that using this system it is possible to obtain printable ABS filaments with a wide range of thicknesses and a margin of error of around 5%.
DOI: 10.6084/m9.figshare.14278889.v1
title: LABORATORY INVESTIGATION OF X-RAY PHOTOLYSIS OF METHANOL ICE AND ITS IMPLICATION ON ASTROPHYSICAL ENVIRONMENTS

description: Methanol (CH3OH) is one of the most abundant organic molecules in astrophysical environments. It has been found in cold regions such as surfaces of comets, ices near young stellar objects and protoplanetary disks, as well as in the gas phase in different regions in space. In this work, we experimentally simulate the methanol ice and its behavior when irradiated by broadband soft X-rays. The experiments were performed at the Brazilian Synchrotron Facility LNLS/CNPEM, employing a broadband photon beam (6 to 2000 eV). The frozen sample was analyzed in situ by infrared spectroscopy (IR) in simulated astrophysical at different radiation fluences. The results show the formation of several new species such as CO2, CO, H2O and CH4 during the photolysis CH3OH ice by soft X-rays. We determined effective destruction and formation cross-section, as well as the chemical equilibrium fluence (FE) and desorption yields. The timescale to reach chemical equilibrium in some astrophysical environments with soft X-rays were estimated. The result helps us to understand the photolysis induced by X-rays in organic-rich ices in space environments.
DOI: 10.6084/m9.figshare.14278894
title: REFERENCE VALUES OF THE HEAVY METALS NATURAL CONCENTRATIONS IN SOILS OF THE CENTRAL AMAZON

description: Considering the size of the Amazon region and the need for studies to establish soil trace metal concentrations in natural environments, the objective of this work was to evaluate heavy metal contents in a toposequence of an Amazon State microbasin. Soil samples were collected in three native forest topographic positions. Samples were opened for analysis by two methods: exchangeable cations were determined by the silver thiourea method and total metal elements by sulfuric acid. The metals were determined by atomic absorption spectrometry. In general, it was observed low concentration of several elements considered essential to plant growth in the studied soils, indicating low concentration in the source material of these soils and the intense weathering leaching. The higher concentrations of heavy metals found in the Plateau / Shed areas may be related to clay soils and more acidic pH than other topographies. Exchangeable Al was found at higher concentrations, while Na was the element with the lowest concentration. Total metallic elements presented higher availability potential in the Plateau / Shed areas, except for B, Cr, Mo and Ni. These differences justify the development of regionalized studies for heavy metals in soils appropriate to the conditions of each environment.
DOI: 10.6084/m9.figshare.14278891
title: Real-world emission factors of carbonyl compounds measured in a Rio de Janeiro tunnel, Brazil

description: Real-world vehicle emissions of carbonyls compounds (CC) were determined at the Rebouças Tunnel, Rio de Janeiro (Brazil). The tunnel is a two-bore tunnel with three lanes in each direction and has a length of 2840 m, divided in two sections. On average, approximately 5,000 vehicles (95% light duty) were passing the tunnel per hour. Sixteen samples were simultaneously collected 500 and 1500 m inside from the entrance. The main CC were formaldehyde, acetaldehyde, acetone, propionaldehyde and benzaldehyde. A total of 16 samples were collected in each point in 8 different days. In 5 days, CO and CO2 were also monitored during the sampling period. Emission factors were calculated. Using the Pierson method, emission factors were 7.5 ± 2.6 and 13.8 ± 5.7 mg km-1 for formaldehyde and acetaldehyde, respectively. Using the fuel consumption method, values were 6.3 ± 2.1 and 11.8 ± 3.9 mg km-1 for the same compounds. The differences between both methods were lower than 20% and may be considered acceptable considering all the approximations in the calculations. Ozone forming potentials (OFP) were also estimated as 90.4 ± 37.3 and 70.7 ± 24.6 mg km-1 for formaldehyde and acetaldehyde, respectively.
DOI: 10.6084/m9.figshare.14278894.v1
title: REFERENCE VALUES OF THE HEAVY METALS NATURAL CONCENTRATIONS IN SOILS OF THE CENTRAL AMAZON

description: Considering the size of the Amazon region and the need for studies to establish soil trace metal concentrations in natural environments, the objective of this work was to evaluate heavy metal contents in a toposequence of an Amazon State microbasin. Soil samples were collected in three native forest topographic positions. Samples were opened for analysis by two methods: exchangeable cations were determined by the silver thiourea method and total metal elements by sulfuric acid. The metals were determined by atomic absorption spectrometry. In general, it was observed low concentration of several elements considered essential to plant growth in the studied soils, indicating low concentration in the source material of these soils and the intense weathering leaching. The higher concentrations of heavy metals found in the Plateau / Shed areas may be related to clay soils and more acidic pH than other topographies. Exchangeable Al was found at higher concentrations, while Na was the element with the lowest concentration. Total metallic elements presented higher availability potential in the Plateau / Shed areas, except for B, Cr, Mo and Ni. These differences justify the development of regionalized studies for heavy metals in soils appropriate to the conditions of each environment.
DOI: 10.6084/m9.figshare.14278895
title: SPECTROSCOPIC ANALYSIS OF ORGANIC MATTER IN SURFACE SEDIMENTS FROM SEPETIBA BAY, RIO DE JANEIRO, BRAZIL

description: Spectroscopic techniques are powerful tools for molecular organic matter assessment in sediments, which analysis request low sample mass and are cheap, fast and easy to obtain. The aim of this work was to evaluate the elemental (C, N) and molecular composition of the organic matter in relation to the grain-size distribution over surface sediments from Sepetiba Bay. Spatial distribution of grain-size was remarkable heterogeneous, with the internal area presenting the highest levels of fine sediments, organic carbon (0.20-3.45%) and total nitrogen (
DOI: 10.6084/m9.figshare.14278895.v1
title: SPECTROSCOPIC ANALYSIS OF ORGANIC MATTER IN SURFACE SEDIMENTS FROM SEPETIBA BAY, RIO DE JANEIRO, BRAZIL

description: Spectroscopic techniques are powerful tools for molecular organic matter assessment in sediments, which analysis request low sample mass and are cheap, fast and easy to obtain. The aim of this work was to evaluate the elemental (C, N) and molecular composition of the organic matter in relation to the grain-size distribution over surface sediments from Sepetiba Bay. Spatial distribution of grain-size was remarkable heterogeneous, with the internal area presenting the highest levels of fine sediments, organic carbon (0.20-3.45%) and total nitrogen (
DOI: 10.6084/m9.figshare.14278897
title: A NEW SECO-LIMONOID FROM THE INFLORESCENCES OF Dictyoloma vandellianum

description: Phytochemical investigation of the inflorescences of Dictyoloma vandellianum A. Juss. (Rutaceae) has led to the isolation of a new A-seco-limonoid, named dictyolomol (1), along with a known quinolone alkaloid, casimiroine (2), previously isolated from the same species. The structures were established by spectroscopic analysis such as one- and two-dimensional NMR, IR, high-resolution mass spectrometry and chemical transformations. The isolated compounds (1 and 2) and O-acetyl derivative (1a) were evaluated for their cytotoxicity against MCF-7 and HeLa cancer cell lines. The results indicated that 1, 1a and 2 showed no significant cytotoxicity.
DOI: 10.6084/m9.figshare.14278891.v1
title: Real-world emission factors of carbonyl compounds measured in a Rio de Janeiro tunnel, Brazil

description: Real-world vehicle emissions of carbonyls compounds (CC) were determined at the Rebouças Tunnel, Rio de Janeiro (Brazil). The tunnel is a two-bore tunnel with three lanes in each direction and has a length of 2840 m, divided in two sections. On average, approximately 5,000 vehicles (95% light duty) were passing the tunnel per hour. Sixteen samples were simultaneously collected 500 and 1500 m inside from the entrance. The main CC were formaldehyde, acetaldehyde, acetone, propionaldehyde and benzaldehyde. A total of 16 samples were collected in each point in 8 different days. In 5 days, CO and CO2 were also monitored during the sampling period. Emission factors were calculated. Using the Pierson method, emission factors were 7.5 ± 2.6 and 13.8 ± 5.7 mg km-1 for formaldehyde and acetaldehyde, respectively. Using the fuel consumption method, values were 6.3 ± 2.1 and 11.8 ± 3.9 mg km-1 for the same compounds. The differences between both methods were lower than 20% and may be considered acceptable considering all the approximations in the calculations. Ozone forming potentials (OFP) were also estimated as 90.4 ± 37.3 and 70.7 ± 24.6 mg km-1 for formaldehyde and acetaldehyde, respectively.
DOI: 10.6084/m9.figshare.14278896
title: REACTIVE MOLECULAR DYNAMICS OF THE EPOXY RING-OPENING IN POLYAMINE REACTIONS

description: The molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C2H4O (ethylene oxide) and 35 molecules of CH6N2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ mol-1, respectively. The simulation showed epoxy ring breakage in some of the molecules, but mainly the release of ammonia by diamine. It was observed that the activation energy involved in diamine consumption for ammonia formation is higher than for the epoxy ring opening. The results of the epoxy ring-opening study show that the polymerization occurs slowly, which leads to high computational simulation values.
DOI: 10.6084/m9.figshare.14278896.v1
title: REACTIVE MOLECULAR DYNAMICS OF THE EPOXY RING-OPENING IN POLYAMINE REACTIONS

description: The molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C2H4O (ethylene oxide) and 35 molecules of CH6N2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ mol-1, respectively. The simulation showed epoxy ring breakage in some of the molecules, but mainly the release of ammonia by diamine. It was observed that the activation energy involved in diamine consumption for ammonia formation is higher than for the epoxy ring opening. The results of the epoxy ring-opening study show that the polymerization occurs slowly, which leads to high computational simulation values.
DOI: 10.6084/m9.figshare.14278897.v1
title: A NEW SECO-LIMONOID FROM THE INFLORESCENCES OF Dictyoloma vandellianum

description: Phytochemical investigation of the inflorescences of Dictyoloma vandellianum A. Juss. (Rutaceae) has led to the isolation of a new A-seco-limonoid, named dictyolomol (1), along with a known quinolone alkaloid, casimiroine (2), previously isolated from the same species. The structures were established by spectroscopic analysis such as one- and two-dimensional NMR, IR, high-resolution mass spectrometry and chemical transformations. The isolated compounds (1 and 2) and O-acetyl derivative (1a) were evaluated for their cytotoxicity against MCF-7 and HeLa cancer cell lines. The results indicated that 1, 1a and 2 showed no significant cytotoxicity.
DOI: 10.6084/m9.figshare.14278898
title: PHYTOCHEMICAL AND BIOLOGICAL STUDIES OF CONSTITUENTS FROM ROOTS OF Salacia crassifolia (CELASTRACEAE)

description: Salacia crassifolia traditionally known as “Bacupari-do-Cerrado” is used to treat kidney problems, and as a healing agent for coughs and malaria. The phytochemical study of the S. crassifolia roots led to the isolation of thirteen compounds: abruslactone-A (1), urs-12-ene-3β,25,30-triol (2), carioprystimerin (3), β-sitosterol (4), pristimerin (5), dispermoquinone (6), netzahualcoyonol (7), 20-hydroxy-20-epi-tingenone (8), 6-oxo-pristimerol (9), 9β,10β-epoxi-3β-hydroxy-1βH,4βH,5βH,7βH,11αH-guaian-12,8β-olide (10), 3-O-b-D-glucosyl-b-sitosterol (11), 4`-O-methylepigalocatechin (12) and cerebroside (13). The chemical structures of 1-13 were determined by IR, 1D/2D NMR together with X-ray diffractometry. Compounds 2 and 10 are herein described for the first time. Extracts of S. crassifolia and compounds 3, 5, 8 and 9 were evaluated on acetylcholinesterase inhibition, in vitro cytotoxic activity and in vivo toxicity tests using Caenorhabditis elegans model. All tested compounds inhibited acetylcholinesterase, and compounds 3, 8 and 9 demonstrated a greater potential when compared to the standard eserine. The tested compounds showed low cytotoxicity against the THP-1, K562 and MDA-MB-231 cancer cell lines. None of the tested compounds and extracts were toxic against C. elegans since the larvae survival rate in L1 stage was higher than 90%.