cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.10026311.v1
title: HDL-PARTICLES SEPARATION EMPLOYING DIFFERENT PRECIPITATING AGENTS: FUNCTIONAL PROPERTIES OF THE IMPACT OF CHEMICAL PRECIPITATION ON LIPOPROTEIN PARTICLE-SIZE AND PARAOXONASE-1-ACTIVITY

description: First-generation methods used to quantify HDL-cholesterol have been used for decades. Therefore, first-generation precipitatingreagents still in use, the chemical impact on HDL-particles functionality (structure/activity-relationship) is not well-documented. The study aim was to identify the most efficient precipitating-reagent for lipoprotein separation to be used in the HDL functionalevaluation. A cross-sectional design with convenience sampling was conducted. Plasma samples from 40 individuals, both genders, were evaluated. Biochemical analysis was performed after using different chemical precipitants (e.g. polyethylene glycol - PEG (P1), phosphotungstic-acid (P2), and dextran-sulfate/MgCl2 (P3)) to evaluate HDL-particle-size and PON1-activity. Parametric and non-parametric tests were performed using GraphPad-Prism 5.01 (USA). Differences were considered significant when a p-value &lt; 0.05 were obtained. The PON1-activity comparison differed after NaCl stimulation (p &lt; 0.001, paired t-test) and among chemical precipitant treatments. The PON1-activity differed after sample precipitation with P1 when compared to P2, and P3 (p &lt; 0.05; ANOVA), before and after stratification for dyslipidemia group. The HDL particle-size comparison did not differ, but on the other hand, polydispersity differed after sample precipitation with P3 when compared to P1 or P2 (p &lt; 0.05; ANOVA). Dextran- Sulfate/MgCl2 was a better chemical precipitant for PON1-activity, and PEG for HDL-particle-size, respectively. The HDL functional
DOI: 10.6084/m9.figshare.10026218
title: FOODMICS BY 1H NMR FOR MONITORING OF OXIDATIVE STABILITY OF MARGARINES SUBMETED OF HEAT TREATMENT

description: Foods with high lipid contents are susceptible to deterioration by oxidative processes that lead to the formation of food rancid. Determining the chemical nature of lipid oxidation products presents a nutritional and health interest due to the possibility of formation of compounds related to the development of degenerative diseases such as Parkinson’s and Alzheimer’s. In this context, the present study describes the use of nuclear magnetic resonance (NMR) spectroscopy and principal component analysis (PCA) to monitor the formation of oxidation products in Brazilian table margarines subjected to the heat treatment at 80, 100, 120, 140, 160 and 180 °C. Lipid profiles were characterized by 1H NMR experiments. Changes due to heat treatment were identified by NMR-PCA models, which indicated triacylglycerol (TAG) as the main descriptor from 160 °C. At this temperature, were identified signals evolution in 1H NMR spectra whose chemical shifts (δ) indicated the formation of aldehydes and dienes. The results were useful to highlight the need for efficient methods to maintain the oxidative stability of this type of food widely used in industrial and home cooking.
DOI: 10.6084/m9.figshare.10026218.v1
title: FOODMICS BY 1H NMR FOR MONITORING OF OXIDATIVE STABILITY OF MARGARINES SUBMETED OF HEAT TREATMENT

description: Foods with high lipid contents are susceptible to deterioration by oxidative processes that lead to the formation of food rancid. Determining the chemical nature of lipid oxidation products presents a nutritional and health interest due to the possibility of formation of compounds related to the development of degenerative diseases such as Parkinson’s and Alzheimer’s. In this context, the present study describes the use of nuclear magnetic resonance (NMR) spectroscopy and principal component analysis (PCA) to monitor the formation of oxidation products in Brazilian table margarines subjected to the heat treatment at 80, 100, 120, 140, 160 and 180 °C. Lipid profiles were characterized by 1H NMR experiments. Changes due to heat treatment were identified by NMR-PCA models, which indicated triacylglycerol (TAG) as the main descriptor from 160 °C. At this temperature, were identified signals evolution in 1H NMR spectra whose chemical shifts (δ) indicated the formation of aldehydes and dienes. The results were useful to highlight the need for efficient methods to maintain the oxidative stability of this type of food widely used in industrial and home cooking.
DOI: 10.6084/m9.figshare.11391219.v1
title: DETECTION OF THE PEPTIDE P17-1 (HIV) BY SURFACE ENHANCE RAMAN SCATTERING (SERS)

description: A bioanalytical method for HIV detection based on surface-enhanced Raman scattering (SERS) is described. The assay targeted the peptide p17-1. This peptide sequence is present in the protein p17, a structural protein essential in the life cycle of the human immunodeficiency retrovirus (HIV). The antibody anti-p17 was immobilized in a planar gold surface using self-assembled techniques. This planar platform was used to capture the target analyte (p17-1 peptide). The peptide detection was carried out using specially designed SERS probes, consisting of gold nanoparticles coated with a Raman reporter molecule (Nile Blue A) and functionalized with anti-p17. This sandwich assay led to the successful detection of the peptide p17-1 at 40.8 ng/mL levels. The sandwich assay described here demonstrated that the SERS technique can rival more common fluorescence methods, such as ELISA, in the detection HIV-type virus.
DOI: 10.6084/m9.figshare.11391219
title: DETECTION OF THE PEPTIDE P17-1 (HIV) BY SURFACE ENHANCE RAMAN SCATTERING (SERS)

description: A bioanalytical method for HIV detection based on surface-enhanced Raman scattering (SERS) is described. The assay targeted the peptide p17-1. This peptide sequence is present in the protein p17, a structural protein essential in the life cycle of the human immunodeficiency retrovirus (HIV). The antibody anti-p17 was immobilized in a planar gold surface using self-assembled techniques. This planar platform was used to capture the target analyte (p17-1 peptide). The peptide detection was carried out using specially designed SERS probes, consisting of gold nanoparticles coated with a Raman reporter molecule (Nile Blue A) and functionalized with anti-p17. This sandwich assay led to the successful detection of the peptide p17-1 at 40.8 ng/mL levels. The sandwich assay described here demonstrated that the SERS technique can rival more common fluorescence methods, such as ELISA, in the detection HIV-type virus.
DOI: 10.5519/qd.zi9h9r0q
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.6084/m9.figshare.11390925.v1
title: PLASMONIC BIOSENSORS BASED ON SURFACE-ENHANCED RAMAN SCATTERING USING GOLD NANORODS

description: There is still a significant need for low cost, fast and trustworthy diagnostic devices based on biosensors, which may impact positively for applications in developing countries. Localized surface plasmon resonance (LSPR) based biosensors have been taken as powerful alternative to deal with the above limitations. The local electromagnetic field enhancement caused by the LSPR in metallic nanomaterials allows the emergence of the surface enhanced Raman scattering (SERS) effect, which have recently been applied as biosensing platforms. In the present report, gold nanorods (AuNRs) were synthesized and modified with a sandwich immunoassay to detect bovine serum albumin antibody (anti-BSA). The sensitivity of the platform was evaluated by the extrinsic SERS signal from AuNRs in solution phase with added Nile blue as reporter molecule (AN-S-AuNRs), which was subsequently modified with bovine serum albumin (BSA); the assay consisted on capturing BSA modified AN-S-AuNRs by anti-BSA molecules immobilized on AuNRs on glass slides (AuNRs-chip). SERS mapping evidenced the analyte detection based on the substantial increase in the positive events with SERS signal of the reporter molecule in the presence of anti-BSA compared to the assay in the absence of the antibody. The present study may potentially guide the construction of efficient SERS immunosensors.
DOI: 10.6084/m9.figshare.11390925
title: PLASMONIC BIOSENSORS BASED ON SURFACE-ENHANCED RAMAN SCATTERING USING GOLD NANORODS

description: There is still a significant need for low cost, fast and trustworthy diagnostic devices based on biosensors, which may impact positively for applications in developing countries. Localized surface plasmon resonance (LSPR) based biosensors have been taken as powerful alternative to deal with the above limitations. The local electromagnetic field enhancement caused by the LSPR in metallic nanomaterials allows the emergence of the surface enhanced Raman scattering (SERS) effect, which have recently been applied as biosensing platforms. In the present report, gold nanorods (AuNRs) were synthesized and modified with a sandwich immunoassay to detect bovine serum albumin antibody (anti-BSA). The sensitivity of the platform was evaluated by the extrinsic SERS signal from AuNRs in solution phase with added Nile blue as reporter molecule (AN-S-AuNRs), which was subsequently modified with bovine serum albumin (BSA); the assay consisted on capturing BSA modified AN-S-AuNRs by anti-BSA molecules immobilized on AuNRs on glass slides (AuNRs-chip). SERS mapping evidenced the analyte detection based on the substantial increase in the positive events with SERS signal of the reporter molecule in the presence of anti-BSA compared to the assay in the absence of the antibody. The present study may potentially guide the construction of efficient SERS immunosensors.
DOI: 10.6084/m9.figshare.11390523
title: SQUARAINES CIS AND TRANS DERIVATIVES: PRACTICAL APPLICATION OF GROUP THEORY IN VIBRATIONAL SPECTROSCOPY

description: This work shows a practical application of the group theory to a relatively simple molecular system, as well its impact in the results obtained through vibrational spectroscopic techniques. Squaraines substituted by dicyanemethylene groups have been extensively studied, and after minor approaches in the sense to facilitate the point group determination, they were classified to the C2v (Cis) and D2h (Trans) groups. The Trans squaraine presents lower irreducible representations when compared to the Cis derivative; alterations in the arrangements of such systems promotes very interesting conjugation effects, since different reactivity from spectroscopic particularities. Especially to the Trans squaraine, there was a clear convergence between the data suggest by the calculations and those observed in their vibrational spectra, mainly that related to the inversion operation; strong bands visualized in a vibrational technique are not identified in other, mainly in region between 1800-1000 cm-1. The approach of local symmetry must to be adjust to better evaluation of the spectroscopic behavior of the Cis derivative, in this case, the theory suggests low symmetry, but in the spectra can be seen clearly a bigger symmetry. Then, the vibrational analysis by using different techniques was determinant to the discussion in a supramolecular level.
DOI: 10.6084/m9.figshare.11390523.v1
title: SQUARAINES CIS AND TRANS DERIVATIVES: PRACTICAL APPLICATION OF GROUP THEORY IN VIBRATIONAL SPECTROSCOPY

description: This work shows a practical application of the group theory to a relatively simple molecular system, as well its impact in the results obtained through vibrational spectroscopic techniques. Squaraines substituted by dicyanemethylene groups have been extensively studied, and after minor approaches in the sense to facilitate the point group determination, they were classified to the C2v (Cis) and D2h (Trans) groups. The Trans squaraine presents lower irreducible representations when compared to the Cis derivative; alterations in the arrangements of such systems promotes very interesting conjugation effects, since different reactivity from spectroscopic particularities. Especially to the Trans squaraine, there was a clear convergence between the data suggest by the calculations and those observed in their vibrational spectra, mainly that related to the inversion operation; strong bands visualized in a vibrational technique are not identified in other, mainly in region between 1800-1000 cm-1. The approach of local symmetry must to be adjust to better evaluation of the spectroscopic behavior of the Cis derivative, in this case, the theory suggests low symmetry, but in the spectra can be seen clearly a bigger symmetry. Then, the vibrational analysis by using different techniques was determinant to the discussion in a supramolecular level.
DOI: 10.6084/m9.figshare.11869254
title: COPPER: INDUSTRIAL PRODUCTION AND APPLICATIONS

description: This article is dedicated to element copper in honor to International Year of the Periodic Table celebrated in 2019. Copper is one of the oldest discovered chemical elements and manipulated by human being. In this sense, aspects about the element copper and its importance in different areas are described, from its mineral exploration through its processing and applications. Inorganic aspects such as structure of copper compounds and their main properties are presented as well the importance of this element in biological systems and organic reactions is explored, showing how essential copper is for life and society.
DOI: 10.6084/m9.figshare.11869254.v1
title: COPPER: INDUSTRIAL PRODUCTION AND APPLICATIONS

description: This article is dedicated to element copper in honor to International Year of the Periodic Table celebrated in 2019. Copper is one of the oldest discovered chemical elements and manipulated by human being. In this sense, aspects about the element copper and its importance in different areas are described, from its mineral exploration through its processing and applications. Inorganic aspects such as structure of copper compounds and their main properties are presented as well the importance of this element in biological systems and organic reactions is explored, showing how essential copper is for life and society.
DOI: 10.6084/m9.figshare.19945221
title: THEORETICAL INVESTIGATIONS ON DETONATION PERFORMANCE AND STABILITY OF THE DIFLUOROAMINO-PRISMANE DERIVATIVES

description: The difluoroamino derivatives of prismane were designed and calculated at the B3LYP/6-311G** level. The detonation performances, as well as the band gap, were investigated to look for high energy density compounds. Our calculations showed that difluoroamino group is an effective substitute group for increasing density and heats of formation. All compounds have large heats of formation, and there is a linear relationship between the heats of formation (HOFs) and the substituent numbers. Bond dissociation energies of trigger bonds are all over 200kJ/mol, which indicated that these prismane derivatives have good stability. More than three substituted groups made the detonation performances meet the requirement of energetic materials. Our calculations provided basic information for the further syntheses of title molecules.
DOI: 10.6084/m9.figshare.19945221.v1
title: THEORETICAL INVESTIGATIONS ON DETONATION PERFORMANCE AND STABILITY OF THE DIFLUOROAMINO-PRISMANE DERIVATIVES

description: The difluoroamino derivatives of prismane were designed and calculated at the B3LYP/6-311G** level. The detonation performances, as well as the band gap, were investigated to look for high energy density compounds. Our calculations showed that difluoroamino group is an effective substitute group for increasing density and heats of formation. All compounds have large heats of formation, and there is a linear relationship between the heats of formation (HOFs) and the substituent numbers. Bond dissociation energies of trigger bonds are all over 200kJ/mol, which indicated that these prismane derivatives have good stability. More than three substituted groups made the detonation performances meet the requirement of energetic materials. Our calculations provided basic information for the further syntheses of title molecules.
DOI: 10.6084/m9.figshare.19422104
title: Repeatmasker Tables HardmaskedPart 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.19945222
title: A SIMPLE GREEN REDUCTION STRATEGY TO SUBSTITUTE CADMIUM IN ANALYTICAL REDUCTION OF NITRATE IN GRIESS–ILOSVAY METHOD

description: Nitrate is an abundant ion that is present in many industrialized products and the environment. Various analytical methods have been described using the Griess-Ilosvay reagent for the determination of nitrate in different matrices after its reduction to nitrite, in most cases with metallic cadmium as the reducer. This work proposes a new method using aluminum spheres coated with a copper film for this reduction. To optimize the method, it was important to evaluate the conditions for the deposition of the copper film on the aluminum spheres, using a Doehlert matrix. The optimized method provided an analytical range from 2.0 to 100 µmol L-1, with a coefficient of determination of 0.9996 and a standard deviation of residuals (sres) of 7.59 x 10-4. The Limits of Detection and Quantification were 0.59 and 2.0 µmol L-1 respectively. The method was applied using mineral water samples and was shown to provide repeatability less than 6.98% and accuracy obtained through recovery essays between 81.1 and 104.6% for the determination of nitrate in this type of sample.
DOI: 10.6084/m9.figshare.19945222.v1
title: A SIMPLE GREEN REDUCTION STRATEGY TO SUBSTITUTE CADMIUM IN ANALYTICAL REDUCTION OF NITRATE IN GRIESS–ILOSVAY METHOD

description: Nitrate is an abundant ion that is present in many industrialized products and the environment. Various analytical methods have been described using the Griess-Ilosvay reagent for the determination of nitrate in different matrices after its reduction to nitrite, in most cases with metallic cadmium as the reducer. This work proposes a new method using aluminum spheres coated with a copper film for this reduction. To optimize the method, it was important to evaluate the conditions for the deposition of the copper film on the aluminum spheres, using a Doehlert matrix. The optimized method provided an analytical range from 2.0 to 100 µmol L-1, with a coefficient of determination of 0.9996 and a standard deviation of residuals (sres) of 7.59 x 10-4. The Limits of Detection and Quantification were 0.59 and 2.0 µmol L-1 respectively. The method was applied using mineral water samples and was shown to provide repeatability less than 6.98% and accuracy obtained through recovery essays between 81.1 and 104.6% for the determination of nitrate in this type of sample.
DOI: 10.6084/m9.figshare.19945224
title: RODAMINE B INCORPORATION INTO POLYAMIDE MEMBRANE BY ADSORPTION METHOD

description: We have incorporated rhodamine into polyamide membranes by additive manufacture selective laser sintering technology. Incorporation into 0.5 cm2 membranes was conducted at different pH values and constant temperature of 25 oC. The amounts of incorporated dye were determined by a calibration curve, and analyses showed rhodamine incorporation in the order of 10-6 mol L-1. The absorption spectra of the solutions and membranes after rhodamine incorporation showed maximum absorption at 553 nm and a shoulder at 522 nm, which indicated that a dimer was formed. Photoluminescence presented maximum emission at 575 nm for the sample incorporated with rhodamine in acid pH. The membranes that were treated with acid presented shorter adsorption time and demanded 180 min to reach equilibrium, whereas the non-treated membrane and the membranes that were treated with base required 1440 min to reach equilibrium. Polyamide membrane has proven to be an excellent material for the incorporation of dyes and compounds for application as luminescent sensors.
DOI: 10.6084/m9.figshare.19945225.v1
title: COMPARISON BETWEEN ATOMIC CHARGE METHODS FOR MOLECULAR SYSTEMS: THE N-{N-(PTERIN-7-YL)CARBONYLGLYCYL}-L-TYROSINE (NNPT) MOLECULE

description: Selecting a method to compute partial atomic charges is not trivial because different methods usually provide different charge values and there is no consensus on the most useful approach. In this work, Mulliken, MBS, Chelp, Chelpg, MK, Hirshfeld, NPA, DMA and AIM methods were selected to compute atomic charges and electric dipole moment vector of N-{N-(Pterin-7-yl)carbonylglycyl}-L-tyrosine molecule, a ricin inhibitor which has different types of bonds and chemical environments. While MBS and DMA methods provided the most chemically consistent charges according to atomic electronegativity and electron resonance effects criteria, Chelp, Chelpg and MK had the worst performances. Atomic charges and dipole moment calculated by the Hirshfeld method had the smallest magnitudes, a well-known behavior. Despite the differences among atomic charges predicted by all methods, the direction of the dipole moment vector was essentially the same. Further charge calculations using different basis sets and quantum methods indicated that the dependency on this aspect was the highest for Mulliken and Chelp and the lowest for MBS, Hirshfeld and DMA methods. Thus, results point to MBS and DMA as the most suitable methods for computing chemically consistent atomic charges and dipole moment vectors of similar systems for different applications; e.g., molecular dynamics.
DOI: 10.6084/m9.figshare.19945225
title: COMPARISON BETWEEN ATOMIC CHARGE METHODS FOR MOLECULAR SYSTEMS: THE N-{N-(PTERIN-7-YL)CARBONYLGLYCYL}-L-TYROSINE (NNPT) MOLECULE

description: Selecting a method to compute partial atomic charges is not trivial because different methods usually provide different charge values and there is no consensus on the most useful approach. In this work, Mulliken, MBS, Chelp, Chelpg, MK, Hirshfeld, NPA, DMA and AIM methods were selected to compute atomic charges and electric dipole moment vector of N-{N-(Pterin-7-yl)carbonylglycyl}-L-tyrosine molecule, a ricin inhibitor which has different types of bonds and chemical environments. While MBS and DMA methods provided the most chemically consistent charges according to atomic electronegativity and electron resonance effects criteria, Chelp, Chelpg and MK had the worst performances. Atomic charges and dipole moment calculated by the Hirshfeld method had the smallest magnitudes, a well-known behavior. Despite the differences among atomic charges predicted by all methods, the direction of the dipole moment vector was essentially the same. Further charge calculations using different basis sets and quantum methods indicated that the dependency on this aspect was the highest for Mulliken and Chelp and the lowest for MBS, Hirshfeld and DMA methods. Thus, results point to MBS and DMA as the most suitable methods for computing chemically consistent atomic charges and dipole moment vectors of similar systems for different applications; e.g., molecular dynamics.