cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14304002.v1
title: Synthesis and Characterization of Hybrid Polymer Based on Functionalized Silica as Efficient Adsorbent for Heavy Metal Ions from Aqueous Solution

description: An organic-inorganic hybrid material based on a silica matrix and functionalized with imidazole group was successfully synthesized by the sol-gel process. The characterization techniques enabled the confirmation of the proposed structure as well as the effectiveness of the imidazole ring functionality in the structure of the material. It is insoluble in water and showed an anion exchange capacity of 2.944 mmol g-1, an excellent capacity for the adsorption of metal ions according to the literature. Thus, the metal halides CuCl2, CdCl2 and NiCl2 were adsorbed by the modified silsesquioxane from aqueous solutions. The adsorption isotherms results showed the availability of 3-n-propylimidazolium silsesquioxane chloride (SiImi+Cl-) as an efficient adsorbent material in the adsorption of metal ions, exhibiting a higher affinity for the Cu2+ ions at pH 4, with a maximum adsorption capacity of 2.80 mmol g-1. The Langmuir, Freundlich and Sips models were applied to the adsorption isotherms, both the pH and the nature of the ion were observed to be factors that influence the adjustment of the isotherms to the proposed models.
DOI: 10.6084/m9.figshare.14304001.v1
title: Temporal Evolution of Roughness Development on Polymer Surfaces Exposed to Non-Thermal Plasma

description: Processes such as ablation, erosion and corrosion generally create roughness patterns on solid surfaces. Despite the randomness of this phenomenon, some patterns can be described mathematically by studying statistically the mechanisms behind them. This paper reports an experimental study on the temporal evolution of the roughness development of polymer surfaces exposed to argon non-thermal plasma under reduced pressure of 5 mbar and 65 W of applied power. The substrates studied were polypropylene, high density polyethylene, polyamide-6 and poly(ether ether)ketone. The mean roughness data as well as the saturation roughness values showed differences between polyolefin and polymers containing heteroatoms and notably the dependence of the etching on the packing density of the polymer chains. The plasma-etched surfaces were described statistically as self-affine surfaces using scaling law analysis, exhibiting roughness exponents of α ca.0.73 ± 0.2 and growth exponents of β ca. 1.0 ± 0.1. The roughness increases and decreases successively during treatment although presenting a general linear behavior in a non-monotonous way, as a function of time. The models for the shadowing and redistribution of active species can be complemented with the transient crosslinking model of the observed flattening stages.
DOI: 10.6084/m9.figshare.14304000.v1
title: Cocoa Agro-Industrial Residue (Theobroma cacao) as Inducer of the Production of Fungal Laccase and Kojic Acid for Application in the Biodegradation of 17-α-Ethinylestradiol

description: Due to the ability to catalyze the oxidation of several substrates, the enzyme laccase has been used in several applications, among them the bioremediation of emerging pollutants. This work evaluate the capacity of the cocoa agro-industrial residue to induce the production of Pycnoporus sanguineus laccase and to apply the enzymatic extract in the biodegradation of 17-α-ethinylestradiol (EE2). The macro and micronutrient levels of the cocoa residue were previously evaluated to establish correlations with induction of enzymatic production. The fungus was cultured for 7 days at 28 °C and shaking at 150 rpm. For the biodegradation, the enzymatic extract of laccase was added to the solution of EE2 and the percentage of removal was evaluated. The production of enzyme extract was notably increased by the addition of only 1% (m v−1) of agro-industrial cocoa residue. Laccase activity reached 3920 U mL−1 on the 7th day of cultivation, being superior to the positive control (511 U mL−1). The percentage of EE2 removal was 63% after 4 h, and after 8 h of reaction the EE2 concentration was below the limit of detection (LOD, 0.35 µg mL−1). Analysis showed the presence of kojic acid in the enzyme extract, constituting a powerful redox mediator, capable of enhancing the action of laccase.
DOI: 10.6084/m9.figshare.14303997.v1
title: Corrosion Protection of Steel by Volatile Corrosion Inhibitors: Vapor Analysis by Gas-Diffusion Microextraction and Mass Loss and Electrochemical Impedance in NaCl Deliquescence Tests

description: A new methodology using gas-diffusion microextraction (GDME) was developed for the analysis of volatile corrosion inhibitors (VCIs). The evaluation of the inhibition efficiency and corrosion rate (ν) was performed by NaCl deliquescence tests and correlated with measurements of polarization resistance (Rp) obtained from electrochemical impedance spectroscopy (EIS) analysis and with the pH resulting from the atmosphere of the inhibitor (pHGDME). The correlation obtained between n and pHGDME indicates that the higher the value of pHGDME the lower the corrosion rate. The Raman spectra of steel was used to monitor in situ adsorption of VCI and the surface modifications caused by the inhibitors. The scanning electron microscopy (SEM) images corroborate the data of ν, both indicating that the cyclohexylamine vapor showed the best corrosion resistance performance.
DOI: 10.6084/m9.figshare.14303994.v1
title: Multivariate Analysis: Use of Doehlert Design (DD) for Optimization of a Simple Sample Preparation Procedure for the Determination of Inorganic Constituents in Cocoa Beans Employing Microwave Acid Digestion and ICP OES

description: This study presents a microwave-assisted procedure for sample preparation of cocoa beans using diluted HNO3 with H2O2 for the determination of Ba, Ca, Cu, K, Mg, Mn, P, S, Sr and Zn by inductively coupled plasma optical emission spectrometry (ICP OES). Doehlert modified design was used for optimization of experimental condition, and the volume of H2O2 (0, 0.5, 1.75 and 3 mL) and concentration of HNO3 (0.5, 3.75 and 7 mol L-1) were evaluated. The best experimental conditions were chosen considering lower residual acidity (RA), lower dissolved organic carbon (DOC) and the acceptable trueness range (80-120%), were 5 mL of 3.75 mol L-1 HNO3 and 1.75 mL of 30% v v-1 H2O2. The procedure was validate using certified reference materials (CRMs), digested using the optimized conditions. The proposed procedure was applied in twelve samples of cocoa beans, and the concentrations (mg kg-1) ranged from: 7.6-27 (Ba), 520-1955 (Ca), 11-26 (Cu), 6212-10855 (K), 1677-2516 (Mg), 13-29 (Mn), 4679-6104 (P), 1499-1898 (S), 7-32 (Sr) and 34-46 (Zn). A Pearson correlation plot was proposed to evaluate the correlation between elements, revealing high correlations between Mg and K; K and P; Cu and Mn; Cu and Zn; Cu and S.
DOI: 10.6084/m9.figshare.14303993.v1
title: Quick Identification of the Time of Maturation of Artisanal Minas Cheese by FTIR-ATR Spectroscopy and Multivariate Techniques

description: The objective of this work is the identification of cheese maturation time using attenuated total reflection Fourier transform spectroscopy (FTIR-ATR) data and analytical measurements associated with chemometrics techniques. Minas artisanal cheeses were collected from 8 producers matured at times 1, 7, 14, 21, 28, 45 and 60 days, fractioned in rind and crumb for moisture, water activity (aw), dry in fat extract, pH, acidity, ashes, protein, extent and depth of proteolysis, color and identification of functional groups in FTIR-ATR. Principal component analysis (PCA), multiple linear regression (MLR) and partial least squares (PLS) techniques were performed on the dataset. PCA was used to assess differences and similarities of the samples. The best results to predict the maturation time were using MLR for analytical measurements in the portion of the crumb, with coefficient of determination (R2) = 0.92, root mean square error of validation (RMSEV) = 5.4 days and PLS for FTIR-ATR with R2 = 0.92, RMSEV = 5.3 days. The results indicated that the FTIR-ATR was adequate to predict maturation times. Although, it does not eliminate the need for more detailed chemical analysis.
DOI: 10.6084/m9.figshare.14303990.v1
title: Analysis of the Gene Expression and RNAi-Mediated Knockdown of Chitin Synthase from Leaf-Cutting Ant Atta sexdens

description: Chitin synthase (CHS) is the enzyme specifically associated with chitin synthesis, an important component of diverse organisms including insects. Two alternative spliced transcripts of the CHS gene (AsCHS-A1 and AsCHS-A2) were identified by quantitative reverse-transcription polymerase chain reaction (RT-qPCR) during the development of the leaf-cutting ant Atta sexdens. Expression profiles of AsCHS-A transcripts increased from larva to pupae and decay in workers. Phylogenetic analysis showed both transcripts are classified within class A insect CHSs. AsCHS-A1 showed the highest expression level in larvae and pupae, while AsCHS-A2 is the main CHS transcript in workers. Our results suggest that these variants should be under regulation of different promoters. AsCHS-A1 has topology expected for insect CHSs, while the predicted AsCHS-A2 topology, with a missing A domain, is similar to some fungal CHSs. CHS-B (class B) was not identified in A. sexdens transcriptome. Ribonucleic acid interference (RNAi)-mediated gene silencing in pupae revealed that low reduction in CHS transcript levels (18%) was enough to cause morphological changes in the pupa exoskeleton impairing the process of cuticle sclerotization. To our knowledge, this work was the first to use and to show the feasibility of using RNA interference techniques on leaf-cutting ants.
DOI: 10.6084/m9.figshare.14303989.v1
title: Profiling the Cymbopogon nardus Ethanol Extract and Its Antifungal Potential against Candida Species with Different Patterns of Resistance

description: The essential oil of Cymbopogon nardus, citronella, has been extensively studied. However, the chemical and biological properties of the ethanolic extract (EE) of C. nardus have not been evaluated. The aim of this study was to characterize the chemical composition of the EE of C. nardus and its active fraction (FrD). Moreover, the cytotoxic and antifungal properties of these extracts against Candida species with different resistance profiles to conventional drugs were evaluated. The compounds identified in EE were mono-C- and di-C-glycosyl flavones and phenylpropanoid glycosides. Phenylpropanoid glycosides were identified in FrD. EE showed antifungal activity, with minimum inhibitory concentration (MIC) values ranging from 62. 5 to 500 µg mL-1. FrD was more effective against C. glabrata, as evidenced by the lowest MIC value (15. 6 µg mL-1). EE inhibited yeast growth similar to amphotericin-B, as demonstrated by similar time-kill curves. EE inhibited C. albicans hyphae formation and mature biofilm of C. albicans, C. krusei and C. parapsilosis. The results of the chemical and biological analyses of EE and its fractions provided novel information and may contribute to control of infections caused by Candida species.
DOI: 10.6084/m9.figshare.14303988.v1
title: A Simple and Efficient Optimized Solid-Liquid Extraction with Low Temperature Partition Procedure for Dissipation and Translocation Study of Pesticide Residues in Rice Grains

description: Pesticides are used globally to protect food against pest attack. This study evaluates the dissipation of bifenthrin and deltamethrin residues in unhulled rice and the translocation of these insecticide residues in husked rice stored at 25 °C in a biochemical oxygen demand (BOD) incubator for 35 days. For pesticide determination, the simple and efficient solid-liquid extraction methods with low temperature partition (SLE/LTP) followed by gas chromatography with electron capture detection (GC-ECD), for unhulled and husked rice were optimized and validated. These methods produced results of validated parameters consistent with Brazilian legislation, showing good efficiency (recovery rate above 95%) and limit of quantification (LOQ) &lt; 0.090 mg kg−1 for bifenthrin and LOQ &lt; 0.070 mg kg−1 for deltamethrin. There was a 40% dissipation of deltamethrin residues after 15 days of storage of the unhulled rice. For the insecticide bifenthrin, dissipation during the 35 days of storage was not verified. The remaining residues of dissipation in the rice grains were below the maximum residue level (MRL) prescribed by the law. The insecticide residues did not translocate in the husked rice grains destined for final consumption.
DOI: 10.6084/m9.figshare.14303985.v1
title: Kinetic Parameters of the Thermal Oxidation and Degradation Reactions in Soybean Oil and Palm Olein

description: Partially hydrogenated soybean oil and palm olein are oils that are widely used in the food industry. Continuous contact with air may cause changes of the triglycerides chemical structure, to eventually produce substances of lower molar masses that may be toxic to mammals. This study aimed to determine the kinetic parameters for the thermal oxidation of these oils and of their residual used oils from the pre-frying industrial step on preparing breaded chicken meat. The main reactions were followed by thermogravimetry (TG) and differential scanning calorimetry (DSC); the formation of the produced substances was monitored by gas chromatography flame ionization detector (GC-FID) and Fourier transform infrared spectroscopy (FTIR). These analyses indicated different chemical pathways, according to the type of unsaturation and changes in the molecular structures of the fatty acids in the oils. From the thermal analysis, more than one decomposition event was observed during the thermal oxidation process. As the soybean oil has a lower oxidation onset temperature than palm olein, it has lower rate of mass loss, with a higher activation energy value.
DOI: 10.6084/m9.figshare.14303984.v1
title: Crystallographic Changes Accompanying the Verwey Transition in a Magnetite from Steatite

description: The crystallographic structural analysis of the magnetite of a steatite rock at 298 K, (saturation magnetization, σ = 95.0 J T-1 kg-1) showed two cubic networks and, below Verwey temperature (TV ca.120 K) a monoclinic structure, basing on their cell dimensions and different transitional behaviors when reducing the temperature. A monoclinic structure was identified from their cell dimensions and different transition behaviors when reducing the temperature. The average chemical formula of this almost stoichiometric magnetite was deduced from the chemical analysis, 298 K-Mössbauer and the structural refinement. The Rietveld fitting of the 298 K X-ray pattern is Fe 3 + Fe 0 . 95 3 + Fe 0 . 88 2 + Cr 0 . 04 3 + Al 0 . 04 3 + Mg 0 . 05 2 + Ni 0 . 02 2 + ⊗ 0 . 02 O 4, where [ ] and { } stand for cations in tetrahedral and octahedral coordination symmetries, respectively. The crystallographic structure below TV in this magnetite was observed from synchrotron X-ray diffraction data (XRD), collected at 15 K. It was identified three structures: two cubic (space group, Fd3m), with significantly different lattice parameters, and one monoclinic (P2/c).
DOI: 10.6084/m9.figshare.14303981.v1
title: Lignocellulosic Residues from the Brazilian Juice Processing Industry as Novel Sustainable Sources for Bioenergy Production: Preliminary Assessment Using Physicochemical Characteristics

description: This work aims to investigate the energy-related characteristics of apple bagasse, orange bagasse and cashew-apple bagasse to identify their potential as bioenergy feedstocks. For this, a detailed characterization was performed, including proximate analysis, ultimate analysis, atomic molar ratio, heating values, chemical composition, bulk density, bioenergy density, fuel-value-index (FVI), fossil fuel equivalence and potential CO2 retention. Proximate composition revealed moisture, volatile matter, fixed carbon and ash contents in the range of 7.8-9.3%, 67.1-74.2%, 16.2-22.0% and 1.6-5.7%, respectively. Typical values for carbon (44.8-49.9 wt.%), hydrogen (5.5-6.6 wt.%) and oxygen (40.1-44.2 wt.%), with low sulfur (&lt; 0.1 wt.%) and nitrogen (&lt; 2.7 wt.%) contents were found. In regard to bulk density (237.7-554 kg m−3) and bioenergy density (3.93-10.1 GJ m−3), juice processing residues have substantial values when compared with well-known lignocellulosic residues. Recoverable energy potential from the juice processing residues varied from 15.24 to 17.03 MJ kg−1. From FVI analysis, apple bagasse is expected to be more suitable for thermochemical processing. Orange bagasse, on the other hand, has the highest equivalent in fossil fuel volume. Consequently, its use as solid fuel may lead to a decrease in CO2 emissions from reference fuels.
DOI: 10.6084/m9.figshare.14303978.v1
title: Evaluation of Brazilian Monovarietal Extra Virgin Olive Oils Using Digital Images and Independent Component Analysis

description: Digital images associated with chemometric tools, in a non-destructive approach, have been applied for the evaluation of the Brazilian monovarietal extra virgin olive oil. Independent component analysis (ICA) was employed in the image data evaluation of olive oils produced from distinctive olive varieties, and it was successful in highlighting the natural grouping among the samples based on the color histograms (red, green and blue (RGB) channels). The study’s proposal indicates the ability of accurate separation of the twenty-four samples considering their color. To conclude and support the hypothesis, principal component analysis (PCA) was applied in the visible spectra of the Brazilian monovarietal extra virgin olive oil, to observe the similarities between the samples, and the results are in agreement with those obtained by image analysis coupled with ICA. This method demonstrates the possibility for the characterization of olive oils respecting the principles of Green Chemistry.
DOI: 10.6084/m9.figshare.14303977.v1
title: Antibacterial Activity of 2-Amino-1,4-naphthoquinone Derivatives against Gram-Positive and Gram-Negative Bacterial Strains and Their Interaction with Human Serum Albumin

description: A series of 2-amino-1,4-naphthoquinone derivatives (NQA-NQF) was synthesized by alternative methods (ultrasonication and microwave irradiation), with yields ranging from 40 to 71%, and without the need of further recrystallization. Each compound was evaluated against four Gram-positive (Bacillus subtilis, Enterococcus faecalis, Staphylococcus aureus and Bacillus cereus) and five Gram-negative (Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, Acinetobacter baumannii and Klebsiella pneumoniae positive β-lactamase) bacteria strains. The NQF was the most active amino-naphthoquinone derivative with minimum inhibitory concentration (MIC) of 31.2 µg mL-1 against K. pneumoniae positive β-lactamase (a common intestinal bacteria which can cause life-threatening infections). On the other hand, NQA and NQC showed good activity as a potential antibiotic for the bacteria strains assayed, except for K. pneumoniae. In addition, the affinity of these three most active compounds (NQA, NQC, and NQF) for human serum albumin (HSA) was evaluated employing multiple spectroscopic techniques (steady-state, time-resolved, and synchronous fluorescence, as well as circular dichroism), combined with theoretical calculations (molecular docking). The interaction HSA:2-amino-1,4-naphthoquinones occurs spontaneously and moderately inside the subdomain IIA (Sudlow’s site I) via hydrogen bonding and van der Waals forces.
DOI: 10.6084/m9.figshare.14303976.v1
title: Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study

description: This is a density functional theory (DFT)-based (M06) study on the polyurethane formation from 1,6-hexamethylenediisocyanate (1,6-HDI) reacting with the monoacylglycerol obtained from the babassu oil. As the lauric acid is the most abundant fatty acid in the vegetable oil, the 2-monolaurin was chosen to scrutinize the polyurethane formation. An analysis of two different mechanisms (stepwise and concerted) showed the concerted pathway as the most favorable, which involves the transference of the hydrogen in the 2-monolaurin to a nitrogen atom in the 1,6-HDI. Finally, the dimerization process takes place by coupling of urethane blocks, instead of growing the chain by adding 1,6-HDI after 2-monolaurin (or vice versa).
DOI: 10.6084/m9.figshare.14303972.v1
title: Dereplication of Aporphine Alkaloids by UHPLC-HR-ESI-MS/MS and NMR from Duguetia lanceolata St. -Hil (Annonaceae) and Antiparasitic Activity Evaluation

description: Although the genus Duguetia is well known for producing alkaloids as chemical constituents, there are no reports of alkaloids identified in the species D. lanceolata. Thus, aiming to identify the chemical composition of this species, the dereplication of alkaloidic phase was performed by use of ultra-high performance liquid chromatography high resolution electrospray ionization tandem mass spectrometry (UHPLC-HR-ESI-MS/MS) and 1H nuclear magnetic resonance (NMR). The chromatographic fractionation of the alkaloid extract from Duguetia lanceolata (Annonaceae) leaves afforded four fractions (I-IV) that were shown to be composed of aporphine alkaloids. 1H NMR analysis and UHPLC-HR-ESI-MS/MS based dereplication allowed the identification of eight alkaloids: glaucine (1), norglaucine (2), isocorydine (3), N-methyllaurotetanine (4), oxoglaucine (5), liriodenine (6), lanuginosine (7), dehydroglaucine (8). Compounds 2,3, 4,6 and 7 were described for the first time in this species, while alkaloids 1,5 and 8 are newly discovered in the genus Duguetia. Additionally, the antiparasitic activity of the four fractions was evaluated in vitro against Leishmania infantum and Trypanosoma cruzi. Fraction I, composed exclusively by 1, displayed activity against Leishmania infantum and Trypanosoma cruzi intracellular amastigotes, with half maximal inhibitory concentration (IC50) values of 7.5 and 28.6 µg mL-1, respectively. Fraction IV (constituted by 2,3 and 4) showed activity against promastigotes of Leishmania infantum with IC50 value of 50.0 µg mL-1, while fraction II (constituted by 5 and 6) showed activity against trypomastigotes of Trypanosoma cruzi, with IC50 values of 83.0 µg mL-1. This work showed that fragmentation in UHPLC-HR-ESI-MS/MS combined with 1H NMR analysis of fractions is useful for identifying alkaloids in mixtures. Additionally, it was also demonstrated the potential of aporphine alkaloids from Duguetia lanceolata St. -Hil (Annonaceae) in the search for new drug candidates for neglected diseases.
DOI: 10.6084/m9.figshare.14303969.v1
title: New Strategy for Streptavidin Detection Using AuNRs/PAAm Hydrogel Composites

description: Localized surface plasmon resonance (LSPR) is a collective oscillation of free electrons induced by the incident light in nanometric surfaces of conductive materials. Gold nanorods (AuNRs) have been studied for plasmonic devices due to their anisotropic properties. Herein, we report the construction of a specific biosensor using polyacrylamide (PAAm) as the gold nanorods support and test its efficiency with specific streptavidin interaction using biotinylated substrates. First, the hydrogels were synthesized by electropolymerization using cyclic voltammetry on ITO/glass substrates and swallowed with AuNRs. The AuNRs were characterized by visible absorption spectroscopy and transmission electron microscopy. The substrates were characterized by scanning electron microscopy and their plasmonic sensitivities were evaluated using sucrose solutions with different concentrations. The results showed a sensitivity of ca. 226.4 nm RIU-1 with linear correlation of 0.9974. Furthermore, this composite presented reliable detection of the streptavidin biomolecule in the gold surface with good signal-to-noise ratio (SNR).