cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14279051.v1
title: VOLATILE COMPOUNDS IN CACHAÇAS OBTAINED FROM THREE SUGARCANE VARIETIES CULTIVATED UNDER THE MANAGEMENTS: ORGANIC, CONVENTIONAL AND WITHOUT FERTILIZATION

description: The volatile compounds present in cachaça can derive from the raw material used in the production of the beverage, from the fermentative process, from distillation or aging. The aim of the research was to evaluate the volatile compounds, in the cachaças from stills produced with different sugarcane varieties, under the organic and conventional managements. The varieties RB867515, RB962869 and RB85553 were cultivated in three distinct ways, planting without fertilization (OUTF); organic planting (ORGN) and conventional planting (CONV). The results showed that for the total esters, higher alcohols and coefficient of congeners present in the cachaça, the varieties and managements are dependent, unlike volatile acidity, total aldehydes, methyl alcohol and furfural. Therefore, the quality, origin and lineage of the sugarcane variety used for the production of cachaça were confirmed to influence the chemical concentrations of the volatile compounds of the beverage, modifying its chemical profile. It is worth reinforcing that none of the volatiles presented concentration above that allowed by the Brazilian legislation.
DOI: 10.6084/m9.figshare.14279055
title: ISOFLAVONOIDS OF THE TRIBE DALBERGIEAE: A CHEMOSYSTEMATIC CONTRIBUTION TO THE SUBFAMILY PAPILIONOIDEAE

description: Plants from Fabaceae family have several secondary metabolites and high biological potential. The subfamily Papilionoideae (Fabaceae) has 28 tribes, of which Dalbergieae comprises 49 genera and 1325 species. Isoflavonoids are chemotaxonomic markers of Papilionoideae and have important biological properties. This review describes the isoflavonoids and biological activities from the tribe Dalbergieae (Fabaceae-Papilionoideae) species, in the period of 1945 to 2019. A total of 240 isoflavonoids were found in 69 species and in 15 genera. Formononetin, biochanin A and medicarpin were the most frequent isoflavonoids in this tribe. Dalbergia, Machaerium, Andira and Pterocarpus genera had a high number of species with occurrence of isoflavonoids. A total of 81 isoflavanoids and 46 species showed biological activities. This suggests that more works are necessary to evaluate the potential of this tribe. The present study contributes to the taxonomic classification of genus or species in the family, subfamily or tribe, once the correlation between secondary metabolites and morphological data is an important tool for the classification, phylogeny and evolution of species. This compilation also contributes to extend and update the researched period on the occurrence of isoflavonoids in species of the tribe Dalbergieae, described in the literature in other bibliographic reviews.
DOI: 10.6084/m9.figshare.14279062
title: ARGUMENTATION IN CHEMISTRY CLASSES: TEACHING STRATEGIES IN THE SPOTLIGHT

description: Research in the area of science teaching has highlighted the importance of using argumentation in the classroom, as well as preparing teachers to undertake and conduct activities of this nature. In order to bring elements that contribute to the progress of discussions about the subject, we investigated implementing and developing two teaching strategies (ludic activities and chemistry experiments) in lessons taught by pre-service teachers in supervised internships and we identified their pro-argumentation actions. The results showed that pre-service teachers not fully achieved the task of promoting argumentation practices in chemistry classes, emphasizing their ease and difficulties throughout the activity.
DOI: 10.6084/m9.figshare.14279062.v1
title: ARGUMENTATION IN CHEMISTRY CLASSES: TEACHING STRATEGIES IN THE SPOTLIGHT

description: Research in the area of science teaching has highlighted the importance of using argumentation in the classroom, as well as preparing teachers to undertake and conduct activities of this nature. In order to bring elements that contribute to the progress of discussions about the subject, we investigated implementing and developing two teaching strategies (ludic activities and chemistry experiments) in lessons taught by pre-service teachers in supervised internships and we identified their pro-argumentation actions. The results showed that pre-service teachers not fully achieved the task of promoting argumentation practices in chemistry classes, emphasizing their ease and difficulties throughout the activity.
DOI: 10.6084/m9.figshare.14279057
title: THE HISTORY OF SCIENCE AS A “REMEDY” IN THE TEACHING OF CHEMISTRY: EPISODE – STUDY ON THE INVENTION OF MODERN ATOMIC-MOLECULAR THEORY

description: In recent years, much has been said about the approach of the history of science and science teaching. We know that this approach can be made using historical episodes in science classes. In this sense, this work aims to bring a historical episode to be worked on in general chemistry classes in high school, as well as in general chemistry classes 1 of university courses. Thus, we will first make some considerations about the importance of the history of science for teaching chemistry. Then, we will bring the episode that analyzes some of the works that formed the basis of modern chemical thought. From the historical episode we worked on, we intend to show the complex construction of modern atomic-molecular theory. However, it is important to emphasize that, for didactic purposes, we cut the debate, bringing up only the speeches of three of the main authors of the time. Special attention was paid to Dalton’s work.
DOI: 10.6084/m9.figshare.14279055.v1
title: ISOFLAVONOIDS OF THE TRIBE DALBERGIEAE: A CHEMOSYSTEMATIC CONTRIBUTION TO THE SUBFAMILY PAPILIONOIDEAE

description: Plants from Fabaceae family have several secondary metabolites and high biological potential. The subfamily Papilionoideae (Fabaceae) has 28 tribes, of which Dalbergieae comprises 49 genera and 1325 species. Isoflavonoids are chemotaxonomic markers of Papilionoideae and have important biological properties. This review describes the isoflavonoids and biological activities from the tribe Dalbergieae (Fabaceae-Papilionoideae) species, in the period of 1945 to 2019. A total of 240 isoflavonoids were found in 69 species and in 15 genera. Formononetin, biochanin A and medicarpin were the most frequent isoflavonoids in this tribe. Dalbergia, Machaerium, Andira and Pterocarpus genera had a high number of species with occurrence of isoflavonoids. A total of 81 isoflavanoids and 46 species showed biological activities. This suggests that more works are necessary to evaluate the potential of this tribe. The present study contributes to the taxonomic classification of genus or species in the family, subfamily or tribe, once the correlation between secondary metabolites and morphological data is an important tool for the classification, phylogeny and evolution of species. This compilation also contributes to extend and update the researched period on the occurrence of isoflavonoids in species of the tribe Dalbergieae, described in the literature in other bibliographic reviews.
DOI: 10.6084/m9.figshare.14279057.v1
title: THE HISTORY OF SCIENCE AS A “REMEDY” IN THE TEACHING OF CHEMISTRY: EPISODE – STUDY ON THE INVENTION OF MODERN ATOMIC-MOLECULAR THEORY

description: In recent years, much has been said about the approach of the history of science and science teaching. We know that this approach can be made using historical episodes in science classes. In this sense, this work aims to bring a historical episode to be worked on in general chemistry classes in high school, as well as in general chemistry classes 1 of university courses. Thus, we will first make some considerations about the importance of the history of science for teaching chemistry. Then, we will bring the episode that analyzes some of the works that formed the basis of modern chemical thought. From the historical episode we worked on, we intend to show the complex construction of modern atomic-molecular theory. However, it is important to emphasize that, for didactic purposes, we cut the debate, bringing up only the speeches of three of the main authors of the time. Special attention was paid to Dalton’s work.
DOI: 10.6084/m9.figshare.14279059
title: LAB-MADE 3D-PRINTED CONTACT ANGLE MEASUREMENT ADJUSTABLE HOLDER

description: Advances in the use of 3D printing technology have led to the development of new low-cost devices. This technology features high versatility, considering the easy modulation of the materials depending on its objectives and applications. In this sense, we have developed a laboratory-built contact angle measuring device (lab-made). The device was composed by the assembly of 26 3D-printed pieces of different sizes and design printed using acrylonitrile-butadiene-styrene polymer. The device was designed in three main parts. The first part was related to the analysis, with the use of platforms for the sample surfaces positioning. The second part was made to support a micropipette, prepared to add the drop for analysis; and the third for the support of a smartphone, utilized to obtain the images. The device was applied for the measurement of contact angle on different surfaces, demonstrating its versatility and precision of the results. The obtained values are in accordance with others found in the literature. The developed device presented a low-cost (US$ 25.34 per device), easy assembly and operation.
DOI: 10.6084/m9.figshare.14279063
title: ULTRASOUND ASSISTED EXTRACTION FOR LIPIDS DETERMINATION IN FOOD: A LABORATORY EXPERIMENT

description: The ultrasound-assisted extraction (UAE) is an alternative approach for the total lipid content determination in food samples. The high extraction efficiency, being less time-consuming and with the possibility of using less toxic solvents are the main advantages of UAE. It is, thus, an excellent alternative to be applied as a laboratory experiment for undergraduate students. The UAE procedure was optimized and the extraction parameters, such as extractor solvent, time and frequency of the ultrasound, were evaluated. The accuracy of the UAE procedure was evaluated by comparing the obtained results with those found by the traditional lipids extraction approach. The results showed that the lipids content found in the analyzed samples by using UAE were in agreement with the results obtained by the traditional lipids extraction. Therefore, the optimized UAE procedure was proposed as a laboratory experiment to 15 groups of undergraduate students to introduce the subjects of an alternative approach for total lipids determination in food samples. The results obtained showed that 80% of the student groups found results for total lipid contents in agreement with those found by traditional lipids extraction method. The proposed UAE procedure as a laboratory experiment proved to be simple and easy to be applied to undergraduate students.
DOI: 10.6084/m9.figshare.14279063.v1
title: ULTRASOUND ASSISTED EXTRACTION FOR LIPIDS DETERMINATION IN FOOD: A LABORATORY EXPERIMENT

description: The ultrasound-assisted extraction (UAE) is an alternative approach for the total lipid content determination in food samples. The high extraction efficiency, being less time-consuming and with the possibility of using less toxic solvents are the main advantages of UAE. It is, thus, an excellent alternative to be applied as a laboratory experiment for undergraduate students. The UAE procedure was optimized and the extraction parameters, such as extractor solvent, time and frequency of the ultrasound, were evaluated. The accuracy of the UAE procedure was evaluated by comparing the obtained results with those found by the traditional lipids extraction approach. The results showed that the lipids content found in the analyzed samples by using UAE were in agreement with the results obtained by the traditional lipids extraction. Therefore, the optimized UAE procedure was proposed as a laboratory experiment to 15 groups of undergraduate students to introduce the subjects of an alternative approach for total lipids determination in food samples. The results obtained showed that 80% of the student groups found results for total lipid contents in agreement with those found by traditional lipids extraction method. The proposed UAE procedure as a laboratory experiment proved to be simple and easy to be applied to undergraduate students.
DOI: 10.6084/m9.figshare.14279059.v1
title: LAB-MADE 3D-PRINTED CONTACT ANGLE MEASUREMENT ADJUSTABLE HOLDER

description: Advances in the use of 3D printing technology have led to the development of new low-cost devices. This technology features high versatility, considering the easy modulation of the materials depending on its objectives and applications. In this sense, we have developed a laboratory-built contact angle measuring device (lab-made). The device was composed by the assembly of 26 3D-printed pieces of different sizes and design printed using acrylonitrile-butadiene-styrene polymer. The device was designed in three main parts. The first part was related to the analysis, with the use of platforms for the sample surfaces positioning. The second part was made to support a micropipette, prepared to add the drop for analysis; and the third for the support of a smartphone, utilized to obtain the images. The device was applied for the measurement of contact angle on different surfaces, demonstrating its versatility and precision of the results. The obtained values are in accordance with others found in the literature. The developed device presented a low-cost (US$ 25.34 per device), easy assembly and operation.
DOI: 10.6084/m9.figshare.14279065
title: MICROGININS SCREENING IN CYANOBACTERIA BY LC-MS

description: Cyanobacteria produce a wide variety of bioactive compounds, making them a highly promising group in the search for novel molecules with pharmacological and biotechnological properties. Among these, microginins attract attention for being peptides which inhibit angiotensin-converting enzyme, turning them into potential targets for hypertension and congestive heart failure treatment. This work describes a rapid and sensitive method for untarget screening of microginins in cyanobacteria extracts by LC-QqQ-MS/MS. These compounds are mostly characterized by containing 3-amino-2-hydroxy-decanoic acid at the N-terminus, which often could be chlorinated, dichlorinated or methylated. Based on the fragment ion arising from this decanoic acid derivative, a precursor ion scan (PIS) strategy has been proposed. This approach identified suspect microginins in cyanobacterial strains and environmental samples that were later confirmed by LC-QTOF-MS/MS. Eight new microginins structures were characterized based on the obtained fragmentation spectra from a total of 19 variants detected. This study highlights the applicability of PIS mode acquisition for untarget screening, detecting a wide variety of microginins with amino acids modifications, produced mainly by Microcystis aeruginosa strains. This method is a useful tool for the identification and environmental monitoring of molecules with conserved molecular substructures that possess similar fragmentation pattern
DOI: 10.6084/m9.figshare.14279065.v1
title: MICROGININS SCREENING IN CYANOBACTERIA BY LC-MS

description: Cyanobacteria produce a wide variety of bioactive compounds, making them a highly promising group in the search for novel molecules with pharmacological and biotechnological properties. Among these, microginins attract attention for being peptides which inhibit angiotensin-converting enzyme, turning them into potential targets for hypertension and congestive heart failure treatment. This work describes a rapid and sensitive method for untarget screening of microginins in cyanobacteria extracts by LC-QqQ-MS/MS. These compounds are mostly characterized by containing 3-amino-2-hydroxy-decanoic acid at the N-terminus, which often could be chlorinated, dichlorinated or methylated. Based on the fragment ion arising from this decanoic acid derivative, a precursor ion scan (PIS) strategy has been proposed. This approach identified suspect microginins in cyanobacterial strains and environmental samples that were later confirmed by LC-QTOF-MS/MS. Eight new microginins structures were characterized based on the obtained fragmentation spectra from a total of 19 variants detected. This study highlights the applicability of PIS mode acquisition for untarget screening, detecting a wide variety of microginins with amino acids modifications, produced mainly by Microcystis aeruginosa strains. This method is a useful tool for the identification and environmental monitoring of molecules with conserved molecular substructures that possess similar fragmentation pattern
DOI: 10.6084/m9.figshare.14279066
title: ASARONE-DERIVED PHENYLPROPANOIDS AND ISOQUINOLINE-DERIVED ALKALOIDS FROM THE BARK OF Duguetia pycnastera (Annonaceae) AND THEIR CYTOTOXICITIES

description: The phytochemical investigation of the hexane and methanol extracts from the bark of Duguetia pycnastera Sandwith (Annonaceae) afforded seven known compounds, two asarone-derived phenylpropanoids and five isoquinoline-derived alkaloids. The asarones, γ-asarone (1-allyl-2,4,5-trimethoxybenzene) and 2,4,5-trimethoxy-styrene were isolated of the hexane extract while the aporphine alkaloids, O-methylmoschatoline, lysicamine, nornuciferidine, and guatterine N-oxide, and the benzyltetrahydroisoquinoline alkaloid, (S)-reticuline were isolated of the alkaloid fraction of the methanol extract. This is the first report of these compounds in D. pycnastera. γ-Asarone is being reported for the first time in the Annonaceae. Nornuciferidine is described for the second time in the Annonaceae while guatterine N-oxide is the third register. The structures of the isolated compounds were established by extensive analyses using 1D and 2D NMR spectroscopy in combination with MS. The cytotoxic activity of the isolated compounds (except for nornuciferidine) was evaluated against cancer and non-cancerous cell lines, in which lysicamine was the most active compound, mainly against HL-60, HepG2, and K562 with IC50 values of 24.40, 28.86 and 38.75 µmol L-1, respectively.
DOI: 10.6084/m9.figshare.14279066.v1
title: ASARONE-DERIVED PHENYLPROPANOIDS AND ISOQUINOLINE-DERIVED ALKALOIDS FROM THE BARK OF Duguetia pycnastera (Annonaceae) AND THEIR CYTOTOXICITIES

description: The phytochemical investigation of the hexane and methanol extracts from the bark of Duguetia pycnastera Sandwith (Annonaceae) afforded seven known compounds, two asarone-derived phenylpropanoids and five isoquinoline-derived alkaloids. The asarones, γ-asarone (1-allyl-2,4,5-trimethoxybenzene) and 2,4,5-trimethoxy-styrene were isolated of the hexane extract while the aporphine alkaloids, O-methylmoschatoline, lysicamine, nornuciferidine, and guatterine N-oxide, and the benzyltetrahydroisoquinoline alkaloid, (S)-reticuline were isolated of the alkaloid fraction of the methanol extract. This is the first report of these compounds in D. pycnastera. γ-Asarone is being reported for the first time in the Annonaceae. Nornuciferidine is described for the second time in the Annonaceae while guatterine N-oxide is the third register. The structures of the isolated compounds were established by extensive analyses using 1D and 2D NMR spectroscopy in combination with MS. The cytotoxic activity of the isolated compounds (except for nornuciferidine) was evaluated against cancer and non-cancerous cell lines, in which lysicamine was the most active compound, mainly against HL-60, HepG2, and K562 with IC50 values of 24.40, 28.86 and 38.75 µmol L-1, respectively.
DOI: 10.6084/m9.figshare.14279071
title: EXTRACTION OF PARACETAMOL AND MASS DISPERSION ANALYZES OF TABLETS: COMPARING GENERIC AND BRAND NAME DRUGS IN UNDERGRADUATE EXPERIMENT

description: Medicines are employed in undergraduate courses as motivational strategy. The experiment herein developed compares the extraction of paracetamol from generic and brand name drugs. Tablets were used from two commercial sources purchased from local drugstores. Twenty tablets of each drug type were individually weighed to average weight analysis and mass dispersion was statistically analyzed in simulating of quality control. Average weight had variation in accordance with the limit of ±5% specified by Brazilian Pharmacopeia. Tablets of each drug were pulverized and extracted in triplicate with ethyl acetate, and the active ingredient was obtained and identified by melting point and FTIR analyzes. Comparing different student groups at different times, there was change in the mass of paracetamol extracted by a simple extraction, affording mass recovery in the range of 59±17% to 28±1%. However, mass recovery of paracetamol extraction of generic and brand name drugs was similar in each student group. Under Soxhlet extraction condition mass recovery was 80-85%. The procedure developed was adequate to undergraduate laboratory, involves simple infrastructure and execution, tablets are easily obtained, and allows discussion on pharmaceutical equivalence and interchangeability.
DOI: 10.6084/m9.figshare.14279069
title: RESCUE OF THE DEBUS-RADZISZEWSKI REACTION: PRACTICAL CLASS OF MULTICOMPONENT REACTIONS IN THE SYNTHESIS OF LOFIN

description: Multicomponent reactions are attractive for the development of bioactive substances, being a one-pot synthesis allows a quick and efficient synthesis, and allows the construction of a diversity of privileged structures. The Debus-Radziszewski reaction, a classic example of a multicomponent reaction for obtaining 2,4,5-tri-substituted imidazole, was used to compose a didactic sequence to be applied in undergraduate courses in the following disciplines: Organic Chemistry, Experimental Chemistry, Pharmaceutical Chemistry and Medicinal Chemistry. Thus, the classes were planned and applied, one theoretical and two experimental, the synthesis of lofin (2,4,5-triphenyl-1H-imidazole) and the characterization of the product. The Debus-Radziszewski reaction for the preparation the lofin, proved to be suitable for practical class of multicomponent reactions, as it uses accessible reagents and equipment, it is easy to do and the students can follow the progress of the reaction visually. In addition, the didactic sequence inserts students in a contextualized and interdisciplinary way in the practical chemistry procedures, employing a classic reaction, but with current perspectives of Organic and Medicinal Chemistry, such as the synthesis of the privileged fragments of bioactive compounds.
DOI: 10.6084/m9.figshare.14279072
title: PREPARATION AND VALIDATION OF INPUT FILES FOR USE IN THE AIR QUALITY SIMULATOR (CMAQ)

description: According to the inventories carried out by the air pollution control agencies, vehicle emissions are responsible for more than 70% of air pollutants in metropolitan regions. Proper handling of CMAQ input data is an important step in the formation of a database for the model. Thus, it is necessary to insert the meteorological data using the Weather Research and Forecasting (WRF) version 3.9 in the period of the 31 days of January 2013. Four domains with resolutions of 27, 9, 3 and 1 kilometers were used and 21 vertical layers. Spatial Allocator (SA) was used to format the maps and extract the data necessary for the construction of the SMOKE emissions inventory files. WRF was validated comparing the simulation results with data from two weather stations (Jardim Primavera and Nova Iguaçu), using the statistical methods MB, MAGE, RMSE and IOA. SMOKE presented a constant time profile, this occurred because the established hourly function only contemplated daily results without taking into account the variations over the week.