cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14278811.v1
title: CHEMICAL VARIABILITY OF Allamanda cathartica L. FLOWERS ASSESSED BY MULTIVARIATE DATA ANALYSIS

description: The aim of this study was to determine the chemical variability of Allamanda cathartica flowers collected in different localities of Santa Catarina State, Brazil. Extractive solutions (25 samples) were analyzed by HPLC-DAD for the qualitative and quantitative profiles of the iridoid plumieride, the flavonoid rutin as well as total flavonoid content expressed in rutin. The chemical variability was evaluated by Principal Component Analysis (PCA) and Hierarchical Clustering Analysis (HCA). The samples demonstrated similar chromatographic profiles. In PCA analysis, Araquari samples AC01, AC08 and AC25 did not group with other samples obtained from other locations. In the HCA analysis, it was possible to observe hierarchially similar groups, generating 5 clusters. Group 5 (samples AC01, AC08 and AC25) presented lower similarity compared to the other groups. This dissimilarity can be explained by the amount of metabolites from each collection. Regarding the content of markers, it was observed a variation between 27 to 230 mg/g, 2.7 to 9.5 mg/g and 7.14 to 17.8 mg/g for plumieride, rutin, and total flavonoids, respectively. The samples from Araquari (AC01, AC08, AC25) presented the highest concentrations of chemical markers. Therefore, for reproducibility and standardization of A. cathartica flower extracts, it is important to determine the location and the plant cultivation conditions.
DOI: 10.6084/m9.figshare.14278813
title: SYNTHESIS AND CHARACTERIZATION OF NITROSYL COMPLEXES WITH ANTIBACTERIAL ACTION AGAINST Pseudomonas aeruginosa

description: The compounds nitrosyl cis-[Ru(bpy)(phen)TU(NO)](PF6)3 (compound 1) and cis-[Ru(bpy)(phen)(4-N-Imd)(NO)](PF6)3 (compound 2) (bpy = 2,2’-bipyridine, phen = 1,10’-phenanthroline, TU = thiourea and 4-N-Imd = 4-nitroimidazole) were synthesized and characterized by UV-visible, infrared spectroscopies and electrochemical techniques. In the study of the reactivity it was possible to verify the nitric oxide labilization by square wave voltammetry and a photochemical upon blue light irradiation. This feature is very important for a potential application in phototherapy. Additionally, the antibacterial activity of the nitrosyl complexes was tested against gram-negative bacteria Pseudomonas aeruginosa. Thus, it has been observed that the complexes are capable of inhibiting the growth of such microorganisms.
DOI: 10.6084/m9.figshare.14278813.v1
title: SYNTHESIS AND CHARACTERIZATION OF NITROSYL COMPLEXES WITH ANTIBACTERIAL ACTION AGAINST Pseudomonas aeruginosa

description: The compounds nitrosyl cis-[Ru(bpy)(phen)TU(NO)](PF6)3 (compound 1) and cis-[Ru(bpy)(phen)(4-N-Imd)(NO)](PF6)3 (compound 2) (bpy = 2,2’-bipyridine, phen = 1,10’-phenanthroline, TU = thiourea and 4-N-Imd = 4-nitroimidazole) were synthesized and characterized by UV-visible, infrared spectroscopies and electrochemical techniques. In the study of the reactivity it was possible to verify the nitric oxide labilization by square wave voltammetry and a photochemical upon blue light irradiation. This feature is very important for a potential application in phototherapy. Additionally, the antibacterial activity of the nitrosyl complexes was tested against gram-negative bacteria Pseudomonas aeruginosa. Thus, it has been observed that the complexes are capable of inhibiting the growth of such microorganisms.
DOI: 10.6084/m9.figshare.14278816.v1
title: PARTICLE SIZE DISTRIBUTION APPLIED TO MILK POWDER REHYDRATION

description: Besides increasing shelf life of fluid milk, milk powder has physical and functional properties that allow it to be used as ingredient. The rehydration process is complex and happens in four steps: wettability, sinkability, dispersibility and solubility. Works have been conducted aiming at the development of an easier, more convenient and reproducible method to evaluate the dissolution properties of dairy powders. Therefore, the aim of this work was to evaluate dispersibility and solubility through particle size distribution in order to establish a new rehydration index for whole milk powder. The particle size distribution and morphological characteristics of seven samples of milk powder (from A to G) were analyzed. Samples F and C differed from the others which formed a similar group. Principal component analysis divided the samples into three different groups, allowing the indication of an efficient rehydration index to determine the powders dispersability.
DOI: 10.6084/m9.figshare.14278822
title: PHYSICOCHEMICAL CHARACTERIZATION, ANTIOXIDANT ACTIVITY AND FINGERPRINTS OF INDUSTRIALIZED “DETOX” MIXED BEVERAGES BY PAPER SPRAY MASS SPECTROMETRY

description: The objective of this work was to determine the chemical composition, total phenolic compounds content, antioxidant capacity through the ABTS (2,20-azino-bis(3-ethylbenzthiazoline-6-sulphonic acid) method, as well as to evaluate the use of paper spray ionization mass spectrometry (PS-MS) to obtain fingerprints in different brands of mixed industrialized beverage based on fruits and vegetables with “detox” denomination. The carbohydrate contents ranged from 4.17% (sample D) to 12.72% (sample G). The differences may be related to the composition and proportion of the ingredients present in each formulation. The contents of total phenolic compounds varied between 26.75 mg GAE (gallic acid equivalents) g-1 (sample F) to 48.61 mg GAE g-1 (sample D). The samples A, B and C contain cabbage, spinach and parsley and presented significantly higher phenolic compounds content than the other samples. The antioxidant activity values varied between 1.76 µmol L-1 Trolox g-1 (sample B) to 18.95 µmol L-1 Trolox g-1 (sample E). The brands E, F, and G, that presented higher antioxidant potential, have ingredients pineapple, apple, cabbage, and ginger as common. The analysis of PS-MS allowed for the identification of a number of substances, including organic acids, sugars, and phenolic acids. PS-MS is a relatively simple method, fast and efficient to obtain fingerprints of mixed beverages.
DOI: 10.6084/m9.figshare.14278819
title: Only those who experiment make errors, and who experiments, errs! a manifesto for the calculation of the propagation of uncertainties

description: Making experimental measurements, whether we are at peace in the face of such a reality or not, invariably involves experimental uncertainty. Unfortunately, presenting uncertainty alongside the results is not as widespread as it should be. The author attempts here to simplify, improve understanding, and appeal to a healthy living with uncertainty. One of the main tools scientists should know that there is available is the uncertainty propagation equation, which can be applied to all equations involving experimental results.
DOI: 10.6084/m9.figshare.14278819.v1
title: Only those who experiment make errors, and who experiments, errs! a manifesto for the calculation of the propagation of uncertainties

description: Making experimental measurements, whether we are at peace in the face of such a reality or not, invariably involves experimental uncertainty. Unfortunately, presenting uncertainty alongside the results is not as widespread as it should be. The author attempts here to simplify, improve understanding, and appeal to a healthy living with uncertainty. One of the main tools scientists should know that there is available is the uncertainty propagation equation, which can be applied to all equations involving experimental results.
DOI: 10.6084/m9.figshare.14278822.v1
title: PHYSICOCHEMICAL CHARACTERIZATION, ANTIOXIDANT ACTIVITY AND FINGERPRINTS OF INDUSTRIALIZED “DETOX” MIXED BEVERAGES BY PAPER SPRAY MASS SPECTROMETRY

description: The objective of this work was to determine the chemical composition, total phenolic compounds content, antioxidant capacity through the ABTS (2,20-azino-bis(3-ethylbenzthiazoline-6-sulphonic acid) method, as well as to evaluate the use of paper spray ionization mass spectrometry (PS-MS) to obtain fingerprints in different brands of mixed industrialized beverage based on fruits and vegetables with “detox” denomination. The carbohydrate contents ranged from 4.17% (sample D) to 12.72% (sample G). The differences may be related to the composition and proportion of the ingredients present in each formulation. The contents of total phenolic compounds varied between 26.75 mg GAE (gallic acid equivalents) g-1 (sample F) to 48.61 mg GAE g-1 (sample D). The samples A, B and C contain cabbage, spinach and parsley and presented significantly higher phenolic compounds content than the other samples. The antioxidant activity values varied between 1.76 µmol L-1 Trolox g-1 (sample B) to 18.95 µmol L-1 Trolox g-1 (sample E). The brands E, F, and G, that presented higher antioxidant potential, have ingredients pineapple, apple, cabbage, and ginger as common. The analysis of PS-MS allowed for the identification of a number of substances, including organic acids, sugars, and phenolic acids. PS-MS is a relatively simple method, fast and efficient to obtain fingerprints of mixed beverages.
DOI: 10.17608/k6.auckland.14274794.v2
title: Supplementary data 6. The 14 significant modules detected from the Ai-PPIN

description: We identified 14 significant network modules from the Ai-PPIN using Louvain community detection algorithm. The list of proteins representing each module and the edgelist corresponding to each module is presented here.
DOI: 10.6084/m9.figshare.14278824.v1
title: METHOD DEVELOPMENT AND VALIDATION FOR THE FLUOROQUINOLONES DETERMINATION BY STABILIZED SILVER NANOPARTICLES

description: Silver nanoparticles (AgNPs) stabilized with glutathione (GSH) were used as nanosensors for the determination of fluoroquinolones such as ciprofloxacin (CIP), norfloxacin (NOR) and enrofloxacin (ENRO) in aqueous systems. The AgNPs were stabilized with GSH (Ag-GSH NPs), whereas the decrease of the surface plasmon resonance (SPR) band at 400 nm and the bathochromic shift of the absorption band were monitored. The method was validated and the analytical performance was verified. The results were satisfactory, with recoveries between 83.7 and 110% in almost all the experimental conditions and the repeatability and intermediate accuracy of less than 20%. The limits of detection were 0.397, 0.437 and 0.398 µmol L-1, and the limits of quantification were 1.203, 1.323 and 1.205 µmol L-1 for ciprofloxacin, norfloxacin and enrofloxacin, respectively. The method was selective in a group of drugs and applied in the determination of fluoroquinolones in potable water samples.
DOI: 10.6084/m9.figshare.14278826
title: COMPETITIVE INTERACTIONS OF RUTHENIUM COMPLEXES CONTAINING DIMETHYLSULFOXIDE AND N-HETEROCYCLIC LIGANDS WITH HUMAN SERUM ALBUMIN

description: Two ruthenium complexes of the type [RuCl(dmso)(L)2]Cl {L = 4,4’-dimethyl-2,2’-bipyridine (dmbpy); 4,4’-dinonyl-2,2’-bipyridine (dnbpy)} have been synthesized and characterized by elemental analysis, 1H NMR, FTIR, electronic spectra, and molar conductivity. The IR spectral studies revealed that the DMSO molecule is S-bound ( νSO= 1100 cm-1; 1079 cm-1). For complexes, MLCT bands were observed around 390 nm and 440 nm. The measurements of conductivity revealed the presence of 1:1 electrolyte. Interactions of ruthenium complexes with human serum albumin were examined by fluorescence spectroscopy. The results revealed a combined quenching mechanism of HSA fluorescence by [RuCl(dmso)(dmbpy)2]Cl, with binding constant of 5.82 ± 0.08 x 105 mol-1 L (297 K), 5.29 ± 0.06 x 105 mol-1 L (303 K), and 4.68 ± 0.06 x 105 mol-1 L (313 K), whereas the [RuCl(dmso)(dnbpy)2]Cl caused static quenching predominantly, with binding constant of 9.87 ± 0.05 x 105 mol-1 L (297 K), 3.41 ± 0.04 x 105 mol-1 L (303 K), and 0.89 ± 0.05 x 105 mol-1 L (313 K). The binding process occurred spontaneously and was mainly driven by enthalpy, as evidenced by thermodynamic parameters. Site marker competitive experiment showed that ruthenium complexes bind to the warfarin binding site in subdomain IIA of HSA.
DOI: 10.6084/m9.figshare.14278829
title: ELECTROCHEMICAL INCINERATION OF SHORT-CHAIN CARBOXYLIC ACIDS WITH NB‑SUPPORTED BORON DOPED DIAMOND ANODE: SUPPORTING ELECTROLYTE EFFECT INTO THE ELECTROGENERATED OXIDANT SPECIES (HYDROXYL RADICALS, HYDROGEN PEROXIDE AND PERSULFATE)

description: This work describes the electrochemical oxidation study of three short chain carboxylic acids (acetic, oxalic and formic 0.18 mol L-1) using different electrolysis conditions (electrolyte composition and current density) in an electrochemical reactor fitted with niobiumsupported/BDD electrode (Nb/BBD) as anode and titanium plate as cathode. The experiments were focused to elucidate if the oxidation of these carboxylic acids involved a direct or a mediated oxidation pathway, as well as their electrochemical incineration efficiency using this electrochemical reactor. The amount of oxidizing species (hydroxyl radicals, hydrogen peroxide, and persulfate) produced at Nb/BDD electrode was spectroscopically determined. The electrochemical kinetics study in H2SO4 and HClO4 solutions, as well as the chemical oxygen demand and total organic carbon analysis for each one of the carboxylic acids studied in both media, gave us information to propose a degradation mechanism for the electrochemical degradation of the carboxylic acids in each electrolytic media. The degradation in H2SO4 is promoted by the persulfate production, whereas in HClO4 by •OH.
DOI: 10.6084/m9.figshare.14278826.v1
title: COMPETITIVE INTERACTIONS OF RUTHENIUM COMPLEXES CONTAINING DIMETHYLSULFOXIDE AND N-HETEROCYCLIC LIGANDS WITH HUMAN SERUM ALBUMIN

description: Two ruthenium complexes of the type [RuCl(dmso)(L)2]Cl {L = 4,4’-dimethyl-2,2’-bipyridine (dmbpy); 4,4’-dinonyl-2,2’-bipyridine (dnbpy)} have been synthesized and characterized by elemental analysis, 1H NMR, FTIR, electronic spectra, and molar conductivity. The IR spectral studies revealed that the DMSO molecule is S-bound ( νSO= 1100 cm-1; 1079 cm-1). For complexes, MLCT bands were observed around 390 nm and 440 nm. The measurements of conductivity revealed the presence of 1:1 electrolyte. Interactions of ruthenium complexes with human serum albumin were examined by fluorescence spectroscopy. The results revealed a combined quenching mechanism of HSA fluorescence by [RuCl(dmso)(dmbpy)2]Cl, with binding constant of 5.82 ± 0.08 x 105 mol-1 L (297 K), 5.29 ± 0.06 x 105 mol-1 L (303 K), and 4.68 ± 0.06 x 105 mol-1 L (313 K), whereas the [RuCl(dmso)(dnbpy)2]Cl caused static quenching predominantly, with binding constant of 9.87 ± 0.05 x 105 mol-1 L (297 K), 3.41 ± 0.04 x 105 mol-1 L (303 K), and 0.89 ± 0.05 x 105 mol-1 L (313 K). The binding process occurred spontaneously and was mainly driven by enthalpy, as evidenced by thermodynamic parameters. Site marker competitive experiment showed that ruthenium complexes bind to the warfarin binding site in subdomain IIA of HSA.
DOI: 10.6084/m9.figshare.14278829.v1
title: ELECTROCHEMICAL INCINERATION OF SHORT-CHAIN CARBOXYLIC ACIDS WITH NB‑SUPPORTED BORON DOPED DIAMOND ANODE: SUPPORTING ELECTROLYTE EFFECT INTO THE ELECTROGENERATED OXIDANT SPECIES (HYDROXYL RADICALS, HYDROGEN PEROXIDE AND PERSULFATE)

description: This work describes the electrochemical oxidation study of three short chain carboxylic acids (acetic, oxalic and formic 0.18 mol L-1) using different electrolysis conditions (electrolyte composition and current density) in an electrochemical reactor fitted with niobiumsupported/BDD electrode (Nb/BBD) as anode and titanium plate as cathode. The experiments were focused to elucidate if the oxidation of these carboxylic acids involved a direct or a mediated oxidation pathway, as well as their electrochemical incineration efficiency using this electrochemical reactor. The amount of oxidizing species (hydroxyl radicals, hydrogen peroxide, and persulfate) produced at Nb/BDD electrode was spectroscopically determined. The electrochemical kinetics study in H2SO4 and HClO4 solutions, as well as the chemical oxygen demand and total organic carbon analysis for each one of the carboxylic acids studied in both media, gave us information to propose a degradation mechanism for the electrochemical degradation of the carboxylic acids in each electrolytic media. The degradation in H2SO4 is promoted by the persulfate production, whereas in HClO4 by •OH.
DOI: 10.6084/m9.figshare.14278832
title: Extracts of Lilium sp., Agapanthus sp. and Hydrangea sp.: behavior as natural indicators in different pH range

description: This experimental activity proposes the use of lily (Lilium sp.), agapanthus (Agapanthus sp.) and hydrangea (Hydrangea sp.) extracts to investigate the colorimetric profile of each extract between pH 1-14. Water, ethanol and ethanol/HCl 1% (w/w) were used as extractive solvents. Among the flowers tested, the extracts of orange lily and burnt yellow lily were the ones that presented the greatest color variation with the solution pH change. In addition, the total content of anthocyanins in relation to cyanidin-3-glycosidic was determined and in ascending order we have: yellow lily (LAM: 0,07 ± 0,03) &lt; agapanthus white (AGB: 0,21 ± 0,03) &lt; agapanthus violet (AGV: 1,72 ± 0,13) &lt; blue hydrangea (HAZ: 1,83 ± 0,47) &lt; orange lily (LAL: 2,87 ± 0,52) &lt; burnt yellow lily (LAQ: 9,55 ± 0,46). For this determination methanol/HCl 1% (w/w) was used as the solvent. Using UV-Vis spectroscopy, it is suggested that the behaviors are due to the presence of cyanidin in AGB, AGV, LAL and LAQ, delphinidin in HAZ and apigeninidine in LAM. This activity can be applied in courses that have Chemistry in their curricular matrix and in General Chemistry subjects when the acid-base theme is approached.
DOI: 10.17608/k6.auckland.14274794.v1
title: Supplementary data 6. Louvain community detection algorithm identified 14 significant modules from the Ai-PPIN

description: We identified 14 significant network modules from the Ai-PPIN using Louvain community detection algorithm. The list of proteins representing each module and the edgelist corresponding to each module is presented here.
DOI: 10.6084/m9.figshare.14278834
title: GRAPHICAL ANALYSIS OF THE COMPUTATIONAL METHODS PERFORMANCE IN THE STUDY OF THERMOCHEMICAL PROPERTIES

description: In this manuscript we have evaluated the computational methods performance in the calculation of thermochemical properties using graphical analysis. The analysis was carried out in a set of 74 organic molecules considering the following thermochemical properties: standard enthalpy of formation, ionization energy and electron and proton affinities. The evaluated methodologies were: G3, G3MP2, G3B3, G3MP2B3, G4 and G4MP2, and the exchange-correlation func- tionals: SOGGA11, RevTPSS, B3LYP, PBE0, B98, M06-2X, BMK and HSE06. Larger basis function sets (G3LargeXP) were employed with these functionals. It was observed that Gaussian-4 theory using reduced order perturbation theory (G4MP2) offered the best relationships between accuracy and computational cost.
DOI: 10.6084/m9.figshare.14278835
title: USING LIGNOCELLULOSIC PRECURSORS FOR THE PRODUCTION OF CELLULOSE ACETATE

description: The feasibility of obtaining cellulose acetate from lignocellulosic precursors is of great interest from the environmental, economic and technological points of view. Herein, sugarcane bagasse and vegetable sponge (Luffa cylindrica ) were used as precursors to produce cellulose using the organosolv extraction procedure. From the extracted celluloses, the production of cellulose acetate was carried out by the homogeneous acetylation method. The obtained materials were characterized by FTIR, solid-state 13C NMR, XRD, TG and DSC techniques. The results revealed the success of both the extraction and the acetylation processes, which provided cellulose with high crystallinity and cellulose acetates with high degrees of substitution (cellulose triacetates).
DOI: 10.6084/m9.figshare.14278835.v1
title: USING LIGNOCELLULOSIC PRECURSORS FOR THE PRODUCTION OF CELLULOSE ACETATE

description: The feasibility of obtaining cellulose acetate from lignocellulosic precursors is of great interest from the environmental, economic and technological points of view. Herein, sugarcane bagasse and vegetable sponge (Luffa cylindrica ) were used as precursors to produce cellulose using the organosolv extraction procedure. From the extracted celluloses, the production of cellulose acetate was carried out by the homogeneous acetylation method. The obtained materials were characterized by FTIR, solid-state 13C NMR, XRD, TG and DSC techniques. The results revealed the success of both the extraction and the acetylation processes, which provided cellulose with high crystallinity and cellulose acetates with high degrees of substitution (cellulose triacetates).
DOI: 10.6084/m9.figshare.14278834.v1
title: GRAPHICAL ANALYSIS OF THE COMPUTATIONAL METHODS PERFORMANCE IN THE STUDY OF THERMOCHEMICAL PROPERTIES

description: In this manuscript we have evaluated the computational methods performance in the calculation of thermochemical properties using graphical analysis. The analysis was carried out in a set of 74 organic molecules considering the following thermochemical properties: standard enthalpy of formation, ionization energy and electron and proton affinities. The evaluated methodologies were: G3, G3MP2, G3B3, G3MP2B3, G4 and G4MP2, and the exchange-correlation func- tionals: SOGGA11, RevTPSS, B3LYP, PBE0, B98, M06-2X, BMK and HSE06. Larger basis function sets (G3LargeXP) were employed with these functionals. It was observed that Gaussian-4 theory using reduced order perturbation theory (G4MP2) offered the best relationships between accuracy and computational cost.
DOI: 10.6084/m9.figshare.14278844
title: EVALUATION OF MOBILE PHASE ADDITIVES AND TEMPERATURE ON COLUMN LIFETIME FOR HIGHPERFORMANCE LIQUID CHROMATOGRAPHY

description: Buffered solutions, additives, and column temperature are widely used in high-performance liquid chromatography to promote adequate retention of compounds and to improve the chromatographic separation. However, these factors can dramatically reduce the column lifetime. In this work, the effect of column temperature, pH and the salt type and concentration in buffered mobile phases were evaluated on the stability of a typical commercial C18 stationary phase. A method for rapid evaluation of stationary phase degradation caused by these variables was employed to avoid the generation of large volumes of organic waste. By monitoring the performance of stationary phase in the separation of a standard test mixture, it was possible to verify that the pH of the mobile phase is the most drastic condition to reduce the column lifetime. Buffer solutions of inorganic salts as well as the use of temperatures above 40 °C also significantly reduce the column lifetime. However, a column can have its use extended working with low concentrations of organic additives in the mobile phase, under moderated temperature, and adjusting the pH to the safety range of silica-based materials.