cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.21946309
title: Parasitism of Automeris liberia (Lepidoptera: Saturniidae) by tachinids (Diptera: Tachinidae) in oil palm in the Brazilian Amazon

description: ABSTRACT Automeris liberia (Lepidoptera: Saturniidae) caterpillars are important defoliators of the African oil palm, Elaeis guineensis (Arecaceae) in Central and South America. The family Tachinidae (Diptera) comprises flies that are parasitoids of many insect pests, mainly from the order Lepidoptera. However, host records for tachinids are still relatively scarce. In the present work, we report the occurrence of Belvosia sp. aff. williamsi (Diptera: Tachinidae: Exoristinae: Goniini) and Leptostylum oligothrix (Diptera: Tachinidae: Exoristinae: Blondeliini) parasitizing caterpillars of A. liberia in E. guineensis in the municipality of Tailândia, state of Pará, Brazil. This is the first record of the parasitism of A. liberia by Leptostylum in Brazil, as well as by Belvosia in the world.
DOI: 10.6084/m9.figshare.21946315
title: Growth and functional leaf traits of coppice regrowth of Bertholletia excelsa during an El Niño event in the central Amazon

description: ABSTRACT The most severe drought of this century in the Amazon rainforest, which was caused by El Niño, occurred from 2015 to 2016. With a focus on the ecophysiology of the regrowth of the Brazil nut tree, Bertholletia excelsa, it was investigated how the progression of the drought of 2015-2016 affected the physiological traits of the coppice regrowth of B. excelsa. The experiment was carried out in a ten-year-old plantation of Brazil nut trees, which had been subjected to thinning and coppice regrowth two years earlier. In the sprouts grown on the stumps of cut trees, the following treatments were applied: (T1) thinning to one sprout per stump; (T2) thinning to two sprouts per stump, and (T3) maintenance of three sprouts per stump. Thinning treatments did not alter the growth and ecophysiological traits of the Brazil nut tree sprouts, though the phosphorus content of the leaves was higher in T1. However, the progression of the drought in 2015-2016 negatively affected the growth (height) and gas exchange of sprouts of all treatments. In addition, an increase of around 37% was observed in the intrinsic water-use efficiency. Concerning photochemical performance, no alterations were observed. Therefore, drought stress promoted a negative effect on sprout growth and affected traits related to the photosynthesis of the B. excelsa sprouts independently of the number of sprouts per stump.
DOI: 10.6084/m9.figshare.21946315.v1
title: Growth and functional leaf traits of coppice regrowth of Bertholletia excelsa during an El Niño event in the central Amazon

description: ABSTRACT The most severe drought of this century in the Amazon rainforest, which was caused by El Niño, occurred from 2015 to 2016. With a focus on the ecophysiology of the regrowth of the Brazil nut tree, Bertholletia excelsa, it was investigated how the progression of the drought of 2015-2016 affected the physiological traits of the coppice regrowth of B. excelsa. The experiment was carried out in a ten-year-old plantation of Brazil nut trees, which had been subjected to thinning and coppice regrowth two years earlier. In the sprouts grown on the stumps of cut trees, the following treatments were applied: (T1) thinning to one sprout per stump; (T2) thinning to two sprouts per stump, and (T3) maintenance of three sprouts per stump. Thinning treatments did not alter the growth and ecophysiological traits of the Brazil nut tree sprouts, though the phosphorus content of the leaves was higher in T1. However, the progression of the drought in 2015-2016 negatively affected the growth (height) and gas exchange of sprouts of all treatments. In addition, an increase of around 37% was observed in the intrinsic water-use efficiency. Concerning photochemical performance, no alterations were observed. Therefore, drought stress promoted a negative effect on sprout growth and affected traits related to the photosynthesis of the B. excelsa sprouts independently of the number of sprouts per stump.
DOI: 10.6084/m9.figshare.21946316
title: CHEMOMETRICS III - REVISITING THE EXPLORATORY ANALYSIS OF MULTIVARIATE DATA

description: In this work, three methods for pattern recognition, used as exploratory data analysis, are revisited. A brief review of principal component analysis, PCA, an unsupervised method, is provided. Next, the Mahalanobis distance and the confidence ellipses usually drawn around the scores samples are discussed. Fisher’s canonical variate analysis (a supervised methodology) is the second method revisited in this work. The third exploratory data analysis methodology addressed is ANOVA-PCA, which uses the analysis of variance to separate variations into main effects, interaction and noise followed by principal component analysis. Unlike the other two, ANOVA-PCA was proposed recently and is still not yet explored in all its capabilities. One advantage of this method is the possibility to calculate the variance of each of the effects involved in the experimental design. The mathematical bases of the three methods are discussed as well as examples are presented.
DOI: 10.6084/m9.figshare.21946316.v1
title: CHEMOMETRICS III - REVISITING THE EXPLORATORY ANALYSIS OF MULTIVARIATE DATA

description: In this work, three methods for pattern recognition, used as exploratory data analysis, are revisited. A brief review of principal component analysis, PCA, an unsupervised method, is provided. Next, the Mahalanobis distance and the confidence ellipses usually drawn around the scores samples are discussed. Fisher’s canonical variate analysis (a supervised methodology) is the second method revisited in this work. The third exploratory data analysis methodology addressed is ANOVA-PCA, which uses the analysis of variance to separate variations into main effects, interaction and noise followed by principal component analysis. Unlike the other two, ANOVA-PCA was proposed recently and is still not yet explored in all its capabilities. One advantage of this method is the possibility to calculate the variance of each of the effects involved in the experimental design. The mathematical bases of the three methods are discussed as well as examples are presented.
DOI: 10.6084/m9.figshare.21946321
title: Innovative gas chromatographic determination of formaldehyde by miniaturized extraction and on-fiber derivatization, via SPME and SPME Arrow

description: Formaldehyde (FA) is a carbonyl compound, ubiquitous in the environment and among the most widespread pollutants: it has exhibited toxic properties and is classified as a human carcinogen. FA is released from several sources, both temporary (e.g., combustion processes) and permanent (e.g., building products). This work proposes an innovative fully-automated application of headspace solid-phase microextraction (SPME) with on-fiber derivatization for the analysis of airborne FA emitted from liquid solutions or solid manufacts, in static mode, via gas chromatography-mass spectrometry. The method was tested in a wide range of airborne FA concentrations, using SPME and SPME Arrow fibers: the inter-day LOD and LOQ for SPME and SPME Arrow were evaluated, resulting in 0.072 and 0.215 ppm and 0.014 and 0.042 ppm, respectively. Moreover, other conventional detectors, such as Electron Capture Detector (ECD), Thermoionic Specific Detector (TSD), Photoionization Detector (PID), and Flame Ionization Detector (FID), were tested to set an analytical method to meet different requirements. The sensitivity and linearity of PID, FID and MS were comparable, while TSD and ECD were not suitable for the developed method, due to issues of response or linearity. MS results to be the most suitable and perfoming detector, however PID and FID result to be cheaper valid alternatives.
DOI: 10.6084/m9.figshare.21946321.v1
title: Innovative gas chromatographic determination of formaldehyde by miniaturized extraction and on-fiber derivatization, via SPME and SPME Arrow

description: Formaldehyde (FA) is a carbonyl compound, ubiquitous in the environment and among the most widespread pollutants: it has exhibited toxic properties and is classified as a human carcinogen. FA is released from several sources, both temporary (e.g., combustion processes) and permanent (e.g., building products). This work proposes an innovative fully-automated application of headspace solid-phase microextraction (SPME) with on-fiber derivatization for the analysis of airborne FA emitted from liquid solutions or solid manufacts, in static mode, via gas chromatography-mass spectrometry. The method was tested in a wide range of airborne FA concentrations, using SPME and SPME Arrow fibers: the inter-day LOD and LOQ for SPME and SPME Arrow were evaluated, resulting in 0.072 and 0.215 ppm and 0.014 and 0.042 ppm, respectively. Moreover, other conventional detectors, such as Electron Capture Detector (ECD), Thermoionic Specific Detector (TSD), Photoionization Detector (PID), and Flame Ionization Detector (FID), were tested to set an analytical method to meet different requirements. The sensitivity and linearity of PID, FID and MS were comparable, while TSD and ECD were not suitable for the developed method, due to issues of response or linearity. MS results to be the most suitable and perfoming detector, however PID and FID result to be cheaper valid alternatives.
DOI: 10.6084/m9.figshare.21946327
title: Kidney Injury Biomarkers in Leptospirosis

description: ABSTRACT Leptospirosis is a zoonotic infection with a global distribution, though it has a greater impact on marginalized rural agricultural and urban communities in developing countries. Kidney injury, which can lead to severe and lethal infections, is the most frequent complication associated with leptospirosis. Novel biomarkers are being studied as tools for assessing kidney injury in different pathological processes to improve early detection. This review aimed to gather information on the use of novel kidney biomarkers for human leptospirosis. A search of the literature was carried out in September 2021 using the parameters “((kidney) OR (renal) OR (chronic kidney disease) OR (acute kidney injury)) AND ((biomarker) OR (marker)) AND ((Leptospira) OR (leptospirosis))”. The review identified 11 original studies that evaluated the performance of 15 kidney biomarkers related to leptospirosis. Assessment of the evidence for biomarker utility was limited because of the small number of studies and sample sizes. Although some biomarkers were associated with kidney disease, no specific biomarker appeared to be ready for clinical practice, and more research in this field is necessary.
DOI: 10.6084/m9.figshare.21946327.v1
title: Kidney Injury Biomarkers in Leptospirosis

description: ABSTRACT Leptospirosis is a zoonotic infection with a global distribution, though it has a greater impact on marginalized rural agricultural and urban communities in developing countries. Kidney injury, which can lead to severe and lethal infections, is the most frequent complication associated with leptospirosis. Novel biomarkers are being studied as tools for assessing kidney injury in different pathological processes to improve early detection. This review aimed to gather information on the use of novel kidney biomarkers for human leptospirosis. A search of the literature was carried out in September 2021 using the parameters “((kidney) OR (renal) OR (chronic kidney disease) OR (acute kidney injury)) AND ((biomarker) OR (marker)) AND ((Leptospira) OR (leptospirosis))”. The review identified 11 original studies that evaluated the performance of 15 kidney biomarkers related to leptospirosis. Assessment of the evidence for biomarker utility was limited because of the small number of studies and sample sizes. Although some biomarkers were associated with kidney disease, no specific biomarker appeared to be ready for clinical practice, and more research in this field is necessary.
DOI: 10.6084/m9.figshare.21946328
title: Impacts of scenarios RCP4.5 and RCP8.5 on plant physiology in Tapajos National Forest in the Brazilian Amazon using the ED2.2 model

description: ABSTRACT Models that simulate the process of stomatal conductance (gs) for a given set of environmental conditions are important, as this process is the main mechanism that controls the gas exchange of terrestrial plants absorbing atmospheric CO2 in tropical forests. Simulations were performed for the Tapajós National Forest, in the western Brazilian Amazon, observing the gs process under the current climate scenario (control) and under the scenarios RCP4.5 and RCP8.5 (2071 - 2100), using the ED2.2 ecosystem demography model. The results showed that the lower availability of soil water for the plants reduced photosynthesis due to the closing of the stomata. The model results for gross primary productivity (GPP) are similar to those observed in the field, varying about ≈24 MgC ha-1 year-1 for the rainy season and ≈23 MgC ha-1 year-1 for the dry season (average 2002 to 2010) in the control scenario. In the RCP4.5 scenario, simulated GPP was 30.7 and 30 MgC ha-1year-1 for the rainy and dry season, respectively (30.5 and 25 MgC ha-1year-1, respectively, for the RCP8.5 scenario). Our results also show that there may be a limitation on the increase in biomass carbon with the concentration of CO2, as GPP was lower in RCP8.5, despite this scenario having a higher value of atmospheric CO2 relative to RCP4.5.
DOI: 10.6084/m9.figshare.21946328.v1
title: Impacts of scenarios RCP4.5 and RCP8.5 on plant physiology in Tapajos National Forest in the Brazilian Amazon using the ED2.2 model

description: ABSTRACT Models that simulate the process of stomatal conductance (gs) for a given set of environmental conditions are important, as this process is the main mechanism that controls the gas exchange of terrestrial plants absorbing atmospheric CO2 in tropical forests. Simulations were performed for the Tapajós National Forest, in the western Brazilian Amazon, observing the gs process under the current climate scenario (control) and under the scenarios RCP4.5 and RCP8.5 (2071 - 2100), using the ED2.2 ecosystem demography model. The results showed that the lower availability of soil water for the plants reduced photosynthesis due to the closing of the stomata. The model results for gross primary productivity (GPP) are similar to those observed in the field, varying about ≈24 MgC ha-1 year-1 for the rainy season and ≈23 MgC ha-1 year-1 for the dry season (average 2002 to 2010) in the control scenario. In the RCP4.5 scenario, simulated GPP was 30.7 and 30 MgC ha-1year-1 for the rainy and dry season, respectively (30.5 and 25 MgC ha-1year-1, respectively, for the RCP8.5 scenario). Our results also show that there may be a limitation on the increase in biomass carbon with the concentration of CO2, as GPP was lower in RCP8.5, despite this scenario having a higher value of atmospheric CO2 relative to RCP4.5.
DOI: 10.6084/m9.figshare.21946330.v1
title: Chemical profile and antioxidant activity of geopropolis from Melipona subnitida collected inside and outside the nest

description: Melipona subnitida (“jandaíra”) is a species of stingless bee endemic to the Caatinga, a dry forest in the northeastern Brazilian semi-arid. Propolis is a product containing beeswax and plant resin. It contains compounds that can be able to prevent health problems by protecting cells against damage by oxidative agents. M. subnitida produces geopropolis, a mixture of propolis with soil. Samples of geopropolis of M. subnitida, one of inside and another outside of the nest from a hive in the municipality of Mossoró (northeastern Brazil) were analyzed by HPLC-PDA-ESI-MS/MS and their antioxidant activity evaluated by the DPPH and β-carotene/linoleic acid methods. Both samples exhibited similar chemical profile, characterized by 26 phenolic compounds, however, the compounds detected were more abundant in sample collected from inside of the nest. They were tentatively characterized as galloyl hexoses, coumaroyl-O-galloyl-hexoses, cinnamoyl-O-galloyl-hexoses, coumaroyl- and cinnamoyl- galloyl hexoses, phenylpropanoyl-O-benzoyl hexoses, flavanones and ellagitannins. Flavonoids, galloyl hexoses, coumaroyl-O-galloyl-hexosides, cinnamoyl-O-galloyl-hexosides and coumaroyl-cinnamoyl-galloyl hexosides were reported previously in this genus, however ellagitannins and phenylpropanoyl-O-benzoyl hexoses are reported for the first time. Comparing the antioxidant activity of the geopropolis samples from inside and outside of the nest, the latter was higher than the former.
DOI: 10.6084/m9.figshare.21946330
title: Chemical profile and antioxidant activity of geopropolis from Melipona subnitida collected inside and outside the nest

description: Melipona subnitida (“jandaíra”) is a species of stingless bee endemic to the Caatinga, a dry forest in the northeastern Brazilian semi-arid. Propolis is a product containing beeswax and plant resin. It contains compounds that can be able to prevent health problems by protecting cells against damage by oxidative agents. M. subnitida produces geopropolis, a mixture of propolis with soil. Samples of geopropolis of M. subnitida, one of inside and another outside of the nest from a hive in the municipality of Mossoró (northeastern Brazil) were analyzed by HPLC-PDA-ESI-MS/MS and their antioxidant activity evaluated by the DPPH and β-carotene/linoleic acid methods. Both samples exhibited similar chemical profile, characterized by 26 phenolic compounds, however, the compounds detected were more abundant in sample collected from inside of the nest. They were tentatively characterized as galloyl hexoses, coumaroyl-O-galloyl-hexoses, cinnamoyl-O-galloyl-hexoses, coumaroyl- and cinnamoyl- galloyl hexoses, phenylpropanoyl-O-benzoyl hexoses, flavanones and ellagitannins. Flavonoids, galloyl hexoses, coumaroyl-O-galloyl-hexosides, cinnamoyl-O-galloyl-hexosides and coumaroyl-cinnamoyl-galloyl hexosides were reported previously in this genus, however ellagitannins and phenylpropanoyl-O-benzoyl hexoses are reported for the first time. Comparing the antioxidant activity of the geopropolis samples from inside and outside of the nest, the latter was higher than the former.
DOI: 10.6084/m9.figshare.21946331
title: In silico prediction of inhibitory potential of a punicalagin β-anomer against SARS-COV-2 main protease (MPRO)

description: The pandemic caused by the new coronavirus has resulted in a global health emergency and has prompted an urgent need for new treatment strategies. No target-specific drugs are currently available for SARS-CoV-2, but new drug candidates targeting the viral replication cycle are being explored. A prime target of drug-discovery efforts is the SARS-CoV-2 main protease (Mpro). In this work, we identified a potential inhibitor for SARS-CoV-2 main protease using in silico methodologies. Molecular docking and molecular dynamics studies were carried out to ascertain the inhibitory action of α and β anomers of Punicalagin from fruit peel of Punica granatum against the Mpro protease. The molecular dynamics results revealed that the β-anomeric configuration of punicalagin allowed access to more hydrogen bonds and hydrophobic interaction leading to higher selectivity and specificity of β-anomer than α-anomer. Therefore, the β-anomer of Punicalagin could act as potential inhibitor against the main protease of SARS-CoV-2 and may act as a potential drug candidate.
DOI: 10.6084/m9.figshare.21946331.v1
title: In silico prediction of inhibitory potential of a punicalagin β-anomer against SARS-COV-2 main protease (MPRO)

description: The pandemic caused by the new coronavirus has resulted in a global health emergency and has prompted an urgent need for new treatment strategies. No target-specific drugs are currently available for SARS-CoV-2, but new drug candidates targeting the viral replication cycle are being explored. A prime target of drug-discovery efforts is the SARS-CoV-2 main protease (Mpro). In this work, we identified a potential inhibitor for SARS-CoV-2 main protease using in silico methodologies. Molecular docking and molecular dynamics studies were carried out to ascertain the inhibitory action of α and β anomers of Punicalagin from fruit peel of Punica granatum against the Mpro protease. The molecular dynamics results revealed that the β-anomeric configuration of punicalagin allowed access to more hydrogen bonds and hydrophobic interaction leading to higher selectivity and specificity of β-anomer than α-anomer. Therefore, the β-anomer of Punicalagin could act as potential inhibitor against the main protease of SARS-CoV-2 and may act as a potential drug candidate.
DOI: 10.6084/m9.figshare.21717824.v6
title: Self-supervised learning of materials concepts from crystal structures via deep neural networks

description: Supplementary materials for "Self-supervised learning of materials concepts from crystal structures via deep neural networks Paper GitHub <br> This repository contains the following: pretrained model embeddings of Materials Project data using our model dataset (train, val, test, all=train+val+test)
DOI: 10.6084/m9.figshare.21717824.v5
title: Self-supervised learning of materials concepts from crystal structures via deep neural networks

description: Supplementary materials for "Self-supervised learning of materials concepts from crystal structures via deep neural networks Paper GitHub <br> This repository contains the following: pretrained model embeddings of Materials Project data using our model dataset (train, val, test, all=train+val+test)
DOI: 10.6084/m9.figshare.21776020
title: Genetic diversity and population structure of <i>Irvingia species</i> using DArTseq generated markers

description: <i>Irvingia gabonensis</i> and <i>Irvingia wombolu</i> trees indigenous to West and Central Africa are economically important owing to their valuable kernels. Massive fruit harvesting and reduction of forests land area has threatened their genetic diversity thus warranting conservation. This study reports the genetic diversity and population structure based on dominant markers of Irvingia accessions from Nigeria, Cameroon and Gabon held at World Agroforestry field genebanks. A total of 60 samples and 6532 SilicoDArT markers revealed high genetic differentiation among populations (phiPT = 0.301, P = .001). The overall genetic diversity revealed by Nei’s gene diversity (He = 0.117) and percentage of polymorphic loci (39.60%) was low. <i>I.gabonensis</i> provenances from Cameroon and Nigeria were more diverse than Gabonese populations. Pairwise phiPT values calculated from AMOVA variances delineated <i>I. wombolu</i> and <i>I. gabonensis</i>. Population structure and cluster analysis based on Bayesian algorithm, DAPC and UPGMA methods placed Cameroon at the center of distribution of <i>I. gabonensis</i> accessions from Nigeria and Gabon. Gabonese accessions tend to cluster independent of Nigerian accessions while <i>I. wombolu</i> formed a distinct cluster from <i>I. gabonensis</i>. SilicoDArT markers were found suitable for population structure and differentiation analysis of Irvingia accessions and can guide future recollections to enrich genebank diversity and materials for domestication events.