cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.19945227
title: CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS

description: Chlordecone (CLD) has been used as a pesticide for a long time to control the proliferation of various insects in tropical countries like the French West Indies. CLD was included in 2009 in the list of persistent organic pollutants (POPs) by the Stockholm Convention, prohibiting its production and use worldwide. Thus, its removal from water and soils is a sanitary emergency. With the purpose of limiting impregnation of the population by chlordecone in Martinique and Guadeloupe, since 1999 production and drinking water purification installations have been equipped with activated carbon filters without much knowledge on the adsorption mechanism of these pollutants on activated carbons (AC) surface. This article reviews the available information about how functionalized activated carbons can be used for improving the decontamination of polluted with CLD waters. The recent computational investigations about the CLD interactions with functionalized AC by molecular modeling are well-reviewed, considering geometrical and energetic features with the purpose of better understand the adsorption process. Finally, some aspects, trends, and perspectives on using computational tools for understanding the adsorption of CLD on AC and designing more efficient AC are also discussed.
DOI: 10.6084/m9.figshare.19945227.v1
title: CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS

description: Chlordecone (CLD) has been used as a pesticide for a long time to control the proliferation of various insects in tropical countries like the French West Indies. CLD was included in 2009 in the list of persistent organic pollutants (POPs) by the Stockholm Convention, prohibiting its production and use worldwide. Thus, its removal from water and soils is a sanitary emergency. With the purpose of limiting impregnation of the population by chlordecone in Martinique and Guadeloupe, since 1999 production and drinking water purification installations have been equipped with activated carbon filters without much knowledge on the adsorption mechanism of these pollutants on activated carbons (AC) surface. This article reviews the available information about how functionalized activated carbons can be used for improving the decontamination of polluted with CLD waters. The recent computational investigations about the CLD interactions with functionalized AC by molecular modeling are well-reviewed, considering geometrical and energetic features with the purpose of better understand the adsorption process. Finally, some aspects, trends, and perspectives on using computational tools for understanding the adsorption of CLD on AC and designing more efficient AC are also discussed.
DOI: 10.6084/m9.figshare.19945228
title: INTRODUCTION TO NEURAL NETWORKS FOR NON-LINEAR REGRESSIONS: POTENTIAL ENERGY SURFACE FITTING

description: The present work demonstrates how neural networks are used to do non-linear regressions. The technique is presented in a simple and didactic manner and applied to fit potential energy surfaces for the FeC molecule and for the reaction H + H2. It shows how to do the fitting for single- and multi-variable system providing examples and code that can be easily extended to many problems in chemistry. All the code used to perform the fitting and generate the results is available as a Jupyter Notebook, which can be used without neither installation nor configuration
DOI: 10.6084/m9.figshare.19945228.v1
title: INTRODUCTION TO NEURAL NETWORKS FOR NON-LINEAR REGRESSIONS: POTENTIAL ENERGY SURFACE FITTING

description: The present work demonstrates how neural networks are used to do non-linear regressions. The technique is presented in a simple and didactic manner and applied to fit potential energy surfaces for the FeC molecule and for the reaction H + H2. It shows how to do the fitting for single- and multi-variable system providing examples and code that can be easily extended to many problems in chemistry. All the code used to perform the fitting and generate the results is available as a Jupyter Notebook, which can be used without neither installation nor configuration
DOI: 10.6084/m9.figshare.19945231
title: WILHELM OSTWALD PARA ALÉM DO ANTIATOMISMO

description: The Baltic German chemist Wilhelm Ostwald (1853-1932) had his scientific prestige eclipsed in the history of chemistry due to his rejection to atomic theory, which suggests the permanence of the whig interpretation on history of chemistry in the narratives about him. In this paper, we intend to present elements on Ostwald’s biography far from his role in the atomic controversy from the 19th century, as for example his efforts for the popularization of physical chemistry; his role as a teacher and a textbook writer, and his role as a chemical researcher, being responsible for relevant studies on chemical affinity and catalysis, for example. Finally, we conclude this paper defending that Ostwald’s trajectory cannot be neglected for those interested in history of science.
DOI: 10.6084/m9.figshare.19945231.v1
title: WILHELM OSTWALD PARA ALÉM DO ANTIATOMISMO

description: The Baltic German chemist Wilhelm Ostwald (1853-1932) had his scientific prestige eclipsed in the history of chemistry due to his rejection to atomic theory, which suggests the permanence of the whig interpretation on history of chemistry in the narratives about him. In this paper, we intend to present elements on Ostwald’s biography far from his role in the atomic controversy from the 19th century, as for example his efforts for the popularization of physical chemistry; his role as a teacher and a textbook writer, and his role as a chemical researcher, being responsible for relevant studies on chemical affinity and catalysis, for example. Finally, we conclude this paper defending that Ostwald’s trajectory cannot be neglected for those interested in history of science.
DOI: 10.6084/m9.figshare.19422119
title: Repeatmasker Table Custom Part 2

description: We annotated repeats in assemblies through two rounds of annotation with RepeatMasker4.1.0 (Smit et al. 2020), the first round used custom repeat libraries generated by RepeatModeler2 for each respective assembly and with search engine “ncbi” and option -xsmall. We then converted the softmasked assembly resulting from the first RepeatMasker round to a hardmasked assembly using the lc2n.py script (https://github.com/PdomGenomeProject/repeat-masking), and re-ran RepeatMasker on the hard-masked assembly with RepeatMasker’s internal arthropod repeat library and species “Arthropoda”. We then merged RepeatMasker output tables from both runs to summarize the abundance of RE categories.<br><br><br><i>Authors: John S. Sproul, Scott Hotaling, Jacqueline Heckenhauer, Ashlyn Powell, Amanda M. Larracuente, Joanna L. Kelley, Steffen U. Pauls, and Paul B. Frandsen</i>
DOI: 10.6084/m9.figshare.3761562.v2235
title: Online Labour Index: Measuring the Online Gig Economy for Policy and Research

description: Data repository for the data underlying the Online Labour Index. See http://ilabour.oii.ox.ac.uk online-labour-index/ for details.
DOI: 10.6084/m9.figshare.19945234
title: INSECTICIDAL AND FUNGICIDAL ACTIVITY OF A MAGNESIUM COMPOUND CONTAINING ISOVANILLIC ACID AGAINST LEAF-CUTTING ANT AND ITS SYMBIOTIC FUNGUS

description: Pesticides offer a simple, cost-effective solution to ensure food supplies for a growing world population. However, their environmental performance needs improvement if pesticides are to continue contributing importantly. This study explores the insecticidal potential of a magnesium (II) metal complex containing 1,10-phenanthroline and isovanillic acid (MgPhenIso) against leaf-cutting ant (Atta sexdens rubropilosa) and its symbiotic fungus (Leucoagaricus gongylophorus). The MgPhenIso complex is easy-to-prepare, stable in solid state and in aqueous solution, and resistant to sunlight irradiation. The insecticidal activity of MgPhenIso-containing bait against A. sexdens rubropilosa and L. gongylophorus showed a delayed action mode at 2 mg g-1 (100% kill, 6th day, S50=2b) and suppressed fungus development and growth. These results, together with earlier investigations on MgPhenIso regarding its absence of toxicity to Zebrafish and Wistar male rats, emphasize the potential of this complex as an environmentally friendly insecticide candidate.
DOI: 10.6084/m9.figshare.19945234.v1
title: INSECTICIDAL AND FUNGICIDAL ACTIVITY OF A MAGNESIUM COMPOUND CONTAINING ISOVANILLIC ACID AGAINST LEAF-CUTTING ANT AND ITS SYMBIOTIC FUNGUS

description: Pesticides offer a simple, cost-effective solution to ensure food supplies for a growing world population. However, their environmental performance needs improvement if pesticides are to continue contributing importantly. This study explores the insecticidal potential of a magnesium (II) metal complex containing 1,10-phenanthroline and isovanillic acid (MgPhenIso) against leaf-cutting ant (Atta sexdens rubropilosa) and its symbiotic fungus (Leucoagaricus gongylophorus). The MgPhenIso complex is easy-to-prepare, stable in solid state and in aqueous solution, and resistant to sunlight irradiation. The insecticidal activity of MgPhenIso-containing bait against A. sexdens rubropilosa and L. gongylophorus showed a delayed action mode at 2 mg g-1 (100% kill, 6th day, S50=2b) and suppressed fungus development and growth. These results, together with earlier investigations on MgPhenIso regarding its absence of toxicity to Zebrafish and Wistar male rats, emphasize the potential of this complex as an environmentally friendly insecticide candidate.
DOI: 10.6084/m9.figshare.19945237
title: CATIONIC DIFFERENTIATION OF BENTONITES BY INFRARED: A STUDY OF THE HYDRATION EFFECTS OF EXCHANGEABLE CATIONS

description: In the bentonite industry, the most common procedure for quality control of the ore and the sodium activation process is the swelling method. However, this tool is restricted only to the differentiation of the sodium and non-sodium types, not considering the other cationic varieties. The objective of this study was to establish parameters for cationic differentiation of bentonites based on Near Infrared (NIR) and Medium (MIR) spectroscopy, which proved to be an effective technique in the cationic differentiation of bentonites using the characteristic bands “7072 cm-1” and “3620 and 3430 cm-1” under the condition of the dry-hydrated sample and not under the anhydrous condition. NIRS can be considered a measure of great scientific and technological contribution, as it allows the cationic differentiation of bentonites in a practical way and with low analytical cost.
DOI: 10.6084/m9.figshare.19945237.v1
title: CATIONIC DIFFERENTIATION OF BENTONITES BY INFRARED: A STUDY OF THE HYDRATION EFFECTS OF EXCHANGEABLE CATIONS

description: In the bentonite industry, the most common procedure for quality control of the ore and the sodium activation process is the swelling method. However, this tool is restricted only to the differentiation of the sodium and non-sodium types, not considering the other cationic varieties. The objective of this study was to establish parameters for cationic differentiation of bentonites based on Near Infrared (NIR) and Medium (MIR) spectroscopy, which proved to be an effective technique in the cationic differentiation of bentonites using the characteristic bands “7072 cm-1” and “3620 and 3430 cm-1” under the condition of the dry-hydrated sample and not under the anhydrous condition. NIRS can be considered a measure of great scientific and technological contribution, as it allows the cationic differentiation of bentonites in a practical way and with low analytical cost.
DOI: 10.6084/m9.figshare.19945240
title: SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX

description: In the present work, a silver(I) complex with the antimycobacterial drug isoniazid (inh) is described. Elemental and thermogravimetric analyses confirmed a 1:1 metal:ligand ratio for the silver-isoniazid (Ag-inh) complex with molecular composition AgC6H7N3O·NO3. Infrared (IR) analysis suggests a bidentate coordination of isoniazid to silver by the nitrogen of the NH2 group and by the oxygen of the C=O group, and also confirms the presence of free nitrate anion. Coordination by the NH2 group was reinforced by NMR measurements. Computational simulations using the density functional theory (DFT) reinforced that the ligand coordinates to the silver atom by the NH2 and C=O groups. The silver complex presented a minimal inhibitory concentration (MIC90) of 0.78 µg/mL against the standard Mycobacterium tuberculosis strain H37Rv. The data reported herein warrants further investigation on Ag-inh complex as a potential agent against tuberculosis.
DOI: 10.6084/m9.figshare.19945240.v1
title: SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX

description: In the present work, a silver(I) complex with the antimycobacterial drug isoniazid (inh) is described. Elemental and thermogravimetric analyses confirmed a 1:1 metal:ligand ratio for the silver-isoniazid (Ag-inh) complex with molecular composition AgC6H7N3O·NO3. Infrared (IR) analysis suggests a bidentate coordination of isoniazid to silver by the nitrogen of the NH2 group and by the oxygen of the C=O group, and also confirms the presence of free nitrate anion. Coordination by the NH2 group was reinforced by NMR measurements. Computational simulations using the density functional theory (DFT) reinforced that the ligand coordinates to the silver atom by the NH2 and C=O groups. The silver complex presented a minimal inhibitory concentration (MIC90) of 0.78 µg/mL against the standard Mycobacterium tuberculosis strain H37Rv. The data reported herein warrants further investigation on Ag-inh complex as a potential agent against tuberculosis.
DOI: 10.6084/m9.figshare.19945243
title: ANTIOXIDANT NAPHTHOQUINONES OF Sinningia reitzii FROM SANTA CATARINA STATE, BRAZIL

description: Sinningia reitzii (Hoehne) L. E. Skog (Gesneriaceae) is a subshrub native to Brazil, where it is distributed in two disjunctive populations around the 26°S and 23°S parallels. In this work, tubers of plants from the wild population growing at the 26°S parallel (Santa Catarina state) yielded two new naphthoquinones, 5,6-dihydroxy-7-methoxy-a-dunnione and 8-hydroxy-6,7-dimethoxy-a-dunnione. Three known compounds were also isolated: 6,8-dihydroxy-7-methoxy-a-dunnione, 5-hydroxy-6,7-dimethoxy-a-dunnione, and 6,8-dihydroxy-7-methoxy-2-O-methyldunniol. The naphthoquinones 6,8-dihydroxy-7-methoxy-2-O-methyldunniol, 6,8-dihydroxy-7-methoxy-a-dunnione, and 5,6-dihydroxy-7-methoxy-a-dunnione displayed antioxidant activity in the ORAC-FL method, with values of relative trolox equivalent in the range of 1.39-4.83 mmol g-1.
DOI: 10.6084/m9.figshare.19945243.v1
title: ANTIOXIDANT NAPHTHOQUINONES OF Sinningia reitzii FROM SANTA CATARINA STATE, BRAZIL

description: Sinningia reitzii (Hoehne) L. E. Skog (Gesneriaceae) is a subshrub native to Brazil, where it is distributed in two disjunctive populations around the 26°S and 23°S parallels. In this work, tubers of plants from the wild population growing at the 26°S parallel (Santa Catarina state) yielded two new naphthoquinones, 5,6-dihydroxy-7-methoxy-a-dunnione and 8-hydroxy-6,7-dimethoxy-a-dunnione. Three known compounds were also isolated: 6,8-dihydroxy-7-methoxy-a-dunnione, 5-hydroxy-6,7-dimethoxy-a-dunnione, and 6,8-dihydroxy-7-methoxy-2-O-methyldunniol. The naphthoquinones 6,8-dihydroxy-7-methoxy-2-O-methyldunniol, 6,8-dihydroxy-7-methoxy-a-dunnione, and 5,6-dihydroxy-7-methoxy-a-dunnione displayed antioxidant activity in the ORAC-FL method, with values of relative trolox equivalent in the range of 1.39-4.83 mmol g-1.
DOI: 10.6084/m9.figshare.19422116
title: Repeatmasker Table Hardmasked Part 1

description: We annotated repeats in assemblies through two rounds of annotation with RepeatMasker4.1.0 (Smit et al. 2020), the first round used custom repeat libraries generated by RepeatModeler2 for each respective assembly and with search engine “ncbi” and option -xsmall. We then converted the softmasked assembly resulting from the first RepeatMasker round to a hardmasked assembly using the lc2n.py script (https://github.com/PdomGenomeProject/repeat-masking), and re-ran RepeatMasker on the hard-masked assembly with RepeatMasker’s internal arthropod repeat library and species “Arthropoda”. We then merged RepeatMasker output tables from both runs to summarize the abundance of RE categories.<br><br><br><i>Authors: John S. Sproul, Scott Hotaling, Jacqueline Heckenhauer, Ashlyn Powell, Amanda M. Larracuente, Joanna L. Kelley, Steffen U. Pauls, and Paul B. Frandsen</i>
DOI: 10.6084/m9.figshare.19422116.v1
title: Repeatmasker Table Hardmasked Part 1

description: We annotated repeats in assemblies through two rounds of annotation with RepeatMasker4.1.0 (Smit et al. 2020), the first round used custom repeat libraries generated by RepeatModeler2 for each respective assembly and with search engine “ncbi” and option -xsmall. We then converted the softmasked assembly resulting from the first RepeatMasker round to a hardmasked assembly using the lc2n.py script (https://github.com/PdomGenomeProject/repeat-masking), and re-ran RepeatMasker on the hard-masked assembly with RepeatMasker’s internal arthropod repeat library and species “Arthropoda”. We then merged RepeatMasker output tables from both runs to summarize the abundance of RE categories.<br><br><br><i>Authors: John S. Sproul, Scott Hotaling, Jacqueline Heckenhauer, Ashlyn Powell, Amanda M. Larracuente, Joanna L. Kelley, Steffen U. Pauls, and Paul B. Frandsen</i>
DOI: 10.6084/m9.figshare.19945246
title: CHEMICAL EVALUATION OF Araucaria columnaris CARBONIZED WOODS UNDER DIVERSE OXYGEN CONCENTRATIONS AS COMPARATIVE ANALYSIS OF FOSSIL charcoal

description: In the face of environmental changes concerns, the study of climate change becomes essential to understand the life trajectory of planet earth. For this purpose, this work seeks to understand climate change and fluctuations in the amount of atmospheric oxygen across geological ages, carbonizing the Araucaria columnaris wood in varying oxygen concentrations, and comparing them to the fossil coal from Quiteria Outcrop. In this study, pyrolysis of Araucaria columnaris wood occurred with the use of TGA, under an atmosphere of 21% and 30% O2, analyzed in FTIR, distinguishing the constituent compounds of the wood. Multivariate analysis of the mains components (PCA) was applied, for data crossing. There is a distinction between carbonized wood and fossil charcoal, the charcoal burning temperature as well as the atmospheric oxygen composition being inconclusive. However, FTIR results indicate that the amount of oxygen has an influence on the degradation of the wood, and samples at 450 °C have greater similarities with fresh wood. Thus, it was observed that the temperature and the burning time are the main factors of the fires, being that the amount of oxygen available in the atmosphere influences the firing process.
DOI: 10.6084/m9.figshare.19945246.v1
title: CHEMICAL EVALUATION OF Araucaria columnaris CARBONIZED WOODS UNDER DIVERSE OXYGEN CONCENTRATIONS AS COMPARATIVE ANALYSIS OF FOSSIL charcoal

description: In the face of environmental changes concerns, the study of climate change becomes essential to understand the life trajectory of planet earth. For this purpose, this work seeks to understand climate change and fluctuations in the amount of atmospheric oxygen across geological ages, carbonizing the Araucaria columnaris wood in varying oxygen concentrations, and comparing them to the fossil coal from Quiteria Outcrop. In this study, pyrolysis of Araucaria columnaris wood occurred with the use of TGA, under an atmosphere of 21% and 30% O2, analyzed in FTIR, distinguishing the constituent compounds of the wood. Multivariate analysis of the mains components (PCA) was applied, for data crossing. There is a distinction between carbonized wood and fossil charcoal, the charcoal burning temperature as well as the atmospheric oxygen composition being inconclusive. However, FTIR results indicate that the amount of oxygen has an influence on the degradation of the wood, and samples at 450 °C have greater similarities with fresh wood. Thus, it was observed that the temperature and the burning time are the main factors of the fires, being that the amount of oxygen available in the atmosphere influences the firing process.
DOI: 10.6084/m9.figshare.19945248
title: HUISGEN AND HIS ADVENTURES IN A PLAYGROUND OF MECHANISMS AND NOVEL REACTIONS

description: The death of professor Rolf Huisgen (1920-2020) was announced on March 26th 2020, in the midst of the COVID-19 pandemic. Professor Huisgen was professor emeritus at the University of Munich in Germany, and studied in detail the mechanism of the 1,3-dipolar cycloaddition reaction, significantly expanding its scope. Even though he did not discover this reaction, it was through his studies that it became important in organic synthesis. Indeed, in honor of his work, the reaction became known as Huisgen’s cycloaddition and it has been consolidated as a useful method for the preparation of five-membered heterocyclic compounds. Considering these facts, in this review we provide an overview on the applications of 1,3-dipolar cycloaddition reactions, starting with the seminal examples in the field and further discussing the most recent applications.
DOI: 10.6084/m9.figshare.19945248.v1
title: HUISGEN AND HIS ADVENTURES IN A PLAYGROUND OF MECHANISMS AND NOVEL REACTIONS

description: The death of professor Rolf Huisgen (1920-2020) was announced on March 26th 2020, in the midst of the COVID-19 pandemic. Professor Huisgen was professor emeritus at the University of Munich in Germany, and studied in detail the mechanism of the 1,3-dipolar cycloaddition reaction, significantly expanding its scope. Even though he did not discover this reaction, it was through his studies that it became important in organic synthesis. Indeed, in honor of his work, the reaction became known as Huisgen’s cycloaddition and it has been consolidated as a useful method for the preparation of five-membered heterocyclic compounds. Considering these facts, in this review we provide an overview on the applications of 1,3-dipolar cycloaddition reactions, starting with the seminal examples in the field and further discussing the most recent applications.
DOI: 10.6084/m9.figshare.19945249
title: PHOTODEGRADATION OF RhB UNDER VISIBLE LIGHT BY PT/TIO2 NANOPARTICLES PREPARED THROUGH PHOTOREDUCTIVE DEPOSITION PROCESS

description: Pt/TiO2 nanoparticles were prepared by a simple two-step aqueous solution method, which consists of a low temperature hydrothermal step and a photoreduction deposition step. The as-prepared samples were characterized by XRD, TEM, XPS, UV-vis, and BET techniques. The as-prepared samples exhibited enhanced photocatalytic activity towards the degradation of rhodamine B (RhB) under visible light irradiation. With increasing Pt content from 0.25 to 1 wt.%, the band gap energies shift from 2.32 to 1.64 eV. The 0.75 wt.% Pt/TiO2 sample showed the best photocatalytic activity, which could be ascribed to the formation of a Schottky barrier and the localized surface plasmon resonance effect of Pt nanoparticles. And the as-prepared samples also displayed excellent stability and reusability in multiple experimental cycles.