cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.5669641
title: Sleep in patients with disorders of consciousness characterized by means of machine learning DATA

description: Data underlying findings described in the manuscript: Wielek et al., 'Sleep in patients with disorders of consciousness characterized by means of machine learning'.<br><b>Subfolders:</b><br>=&gt; <b>DOC_classif:</b> .csv files for each patient with epoch-wise: classifier predictions, eyes state and day/night period information. Python script <b>perfMetrics4DOC_pl.py </b>computes average classification performance and reproduces Fig.4<br>=&gt;<b> DOC_clustering</b>: .RData files with sampled and everaged epochs (sampling from each subject and averaging separatelly across UWS and MCS). R script <b>hierarchClust_DOC_pl.R</b> computes cluster analysis and plots heatmaps, used to generate Fig.2<br>=&gt; <b>healthy_classif: .txt </b>files containing classifier prediction and ground truth for each healthy. <b>f1weighted4healthyPred_pl.py</b> reproduces Fig.3 based on data: <br> *_nn ending: neuronal networks classification (e.g: 1trueVSpred_nn.txt)<br> *_dummy ending: dummy classification, chance estimate: (e.g.: 1trueVSpred_dummy.txt)<br> *no additional ending: random forest classification: (e.g.: 1trueVSpred.txt)<br> *subfolders; 14electrodes and 26electrodes: classification based on diff. #channels<br> *subfolders; tau1 and tau3: PE computed with different tau parameter<br><br> <br>
DOI: 10.6084/m9.figshare.5669539
title: Prediction model for phenology of grapevine cultivars with hot water treatment

description: Abstract: The objective of this work was to prepare a prediction model for the phenology of grapevine cultivars (Bordô, Cabernet Sauvignon, Moscato Embrapa, Paulsen 1103, SO4, and IAC 572) using hot water treatment. The heat treatment with hot water consisted of combinations of three temperatures (50, 53, and 55°C) and three time periods (30, 45, and 60 min), with or without previous hydration for 30 min. After the treatments, the cuttings were planted in the field and their phenological development was evaluated during two months. The six studied cultivars presented different responses to the effects of the factors temperature and time, but did not differ significantly regarding hydration. It was possible to develop a mathematical model for the use of hot water treatment in grapevine cuttings, based on phenological development ( y phenology = 48.268 − 0.811 x 1 − 0.058 x 2) and validated by the variables sprouting and root emission. From the developed model, it is recommended that the hot water treatment be applied in the temperature range between 48 and 51°C for cuttings of all cultivars.
DOI: 10.6084/m9.figshare.5669539.v1
title: Prediction model for phenology of grapevine cultivars with hot water treatment

description: Abstract: The objective of this work was to prepare a prediction model for the phenology of grapevine cultivars (Bordô, Cabernet Sauvignon, Moscato Embrapa, Paulsen 1103, SO4, and IAC 572) using hot water treatment. The heat treatment with hot water consisted of combinations of three temperatures (50, 53, and 55°C) and three time periods (30, 45, and 60 min), with or without previous hydration for 30 min. After the treatments, the cuttings were planted in the field and their phenological development was evaluated during two months. The six studied cultivars presented different responses to the effects of the factors temperature and time, but did not differ significantly regarding hydration. It was possible to develop a mathematical model for the use of hot water treatment in grapevine cuttings, based on phenological development ( y phenology = 48.268 − 0.811 x 1 − 0.058 x 2) and validated by the variables sprouting and root emission. From the developed model, it is recommended that the hot water treatment be applied in the temperature range between 48 and 51°C for cuttings of all cultivars.
DOI: 10.6084/m9.figshare.5669527
title: MAP2 ELISA in K-diff PC12 cells

description: Assay for MAP2 levels after potassium-induced differentiation in PC12 cells silenced for NOS2 expression.
DOI: 10.6084/m9.figshare.12599639
title: Data of investigated dated mafic samples from Mayum massif, the western Indus–Tsangpo suture zone and supporting infromation.

description: Geochemical and geochronological data of gabbro and ,diabase and serpentinite in the Mayum massif, the western Indus–Tsangpo suture zone in text format
DOI: 10.6084/m9.figshare.12599639.v1
title: Data of investigated dated mafic samples from Mayum massif, the western Indus–Tsangpo suture zone and supporting infromation.

description: Geochemical and geochronological data of gabbro and ,diabase and serpentinite in the Mayum massif, the western Indus–Tsangpo suture zone in text format
DOI: 10.6084/m9.figshare.5669371
title: Improving the Toolbox of Bioreductions by the Use of Continuous Flow Systems

description: Packed bed reactors can be used as an interesting alternative on the bioreduction of β-ketoesteres mediated by immobilized microorganisms. Here in, we report our results on the bioreduction of ethyl 3-oxohexanoate by immobilized Kluyveromyces marxianus cells and tert-butyl 3-oxobutanoate by immobilized Rhodotorula rubra cells under continuous flow conditions leading the desired β-hydroxy esters corresponding in high yields and enantiomeric excess.
DOI: 10.6084/m9.figshare.5669371.v1
title: Improving the Toolbox of Bioreductions by the Use of Continuous Flow Systems

description: Packed bed reactors can be used as an interesting alternative on the bioreduction of β-ketoesteres mediated by immobilized microorganisms. Here in, we report our results on the bioreduction of ethyl 3-oxohexanoate by immobilized Kluyveromyces marxianus cells and tert-butyl 3-oxobutanoate by immobilized Rhodotorula rubra cells under continuous flow conditions leading the desired β-hydroxy esters corresponding in high yields and enantiomeric excess.
DOI: 10.6084/m9.figshare.5669368
title: The Performance of Crosslinking with Divinyl Sulfone as Controlled by the Interplay Between the Chemical Modification and Conformation of Hyaluronic Acid

description: Hyaluronic acid (HA) microparticles crosslinked with divinyl sulfone (DVS) are primarily used in viscosupplementation to restore the viscoelastic properties of synovial fluid in the treatment of joint diseases. The crosslinking degree provides the swelling and rheological properties required for injectable application and biological stability. In this work, we studied the effects of alkaline medium on the crosslinking performance between HA and DVS. The crosslinking degree was evaluated based on the modification of the swelling and rheological properties of HA microparticles crosslinked at 1/1 HA/DVS mass ratio. Stable microparticles were obtained by shearing in the narrow pH range of 11.79 to 12.63. The microparticles exhibited gel-like dynamic mechanical behavior in the frequency range examined. Alkalinity increased the swelling and decreased the viscoelasticity of the HA microparticles. Ultimately, the interplay between the chemical modification and conformation of HA chains may control viscoelasticity and swelling at the levels required for specific applications.
DOI: 10.6084/m9.figshare.5669368.v1
title: The Performance of Crosslinking with Divinyl Sulfone as Controlled by the Interplay Between the Chemical Modification and Conformation of Hyaluronic Acid

description: Hyaluronic acid (HA) microparticles crosslinked with divinyl sulfone (DVS) are primarily used in viscosupplementation to restore the viscoelastic properties of synovial fluid in the treatment of joint diseases. The crosslinking degree provides the swelling and rheological properties required for injectable application and biological stability. In this work, we studied the effects of alkaline medium on the crosslinking performance between HA and DVS. The crosslinking degree was evaluated based on the modification of the swelling and rheological properties of HA microparticles crosslinked at 1/1 HA/DVS mass ratio. Stable microparticles were obtained by shearing in the narrow pH range of 11.79 to 12.63. The microparticles exhibited gel-like dynamic mechanical behavior in the frequency range examined. Alkalinity increased the swelling and decreased the viscoelasticity of the HA microparticles. Ultimately, the interplay between the chemical modification and conformation of HA chains may control viscoelasticity and swelling at the levels required for specific applications.
DOI: 10.6084/m9.figshare.5669365
title: Experimental and Theoretical Studies of Volatile Corrosion Inhibitors Adsorption on Zinc Electrode

description: This study evaluates the interaction of volatile corrosion inhibitors (VCIs) of the amino group with the zinc or zinc oxide surface by means of computational calculations using density functional theory (DFT) and comparing with experimental methods such as electrochemical impedance spectroscopy (EIS) and wet chamber tests. The application of these methods allowed indicating the most promising VCI and understanding its mechanism of action. Thus, after the vaporization of VCI molecules, they condense on the surface and form a protective film or a film with oxidizing characteristic, thereby preventing the corrosive action of the chemical species present in the environment.
DOI: 10.6084/m9.figshare.5669365.v1
title: Experimental and Theoretical Studies of Volatile Corrosion Inhibitors Adsorption on Zinc Electrode

description: This study evaluates the interaction of volatile corrosion inhibitors (VCIs) of the amino group with the zinc or zinc oxide surface by means of computational calculations using density functional theory (DFT) and comparing with experimental methods such as electrochemical impedance spectroscopy (EIS) and wet chamber tests. The application of these methods allowed indicating the most promising VCI and understanding its mechanism of action. Thus, after the vaporization of VCI molecules, they condense on the surface and form a protective film or a film with oxidizing characteristic, thereby preventing the corrosive action of the chemical species present in the environment.
DOI: 10.6084/m9.figshare.5669362
title: Quinolines by Three-Component Reaction: Synthesis and Photophysical Studies

description: The synthesis of five quinolines 8-octyloxy-4-[4-(octyloxy)phenyl]quinoline and 6-alkoxy- 2-(4-alkoxyphenyl)-4-[(4-octyloxy)aryl]quinolines are described by three-component coupling reaction mediated by Lewis acid FeCl3 and Yb(OTf)3. 4-n-octyloxybenzaldehyde, anisaldehyde, 4-n-octyloxyaniline p-anisidine, and 1-ethynyl-4-heptyloxybenzene, 1-ethynyl-4-octyloxybenzene and 2-ethynyl-6-heptyloxynaphthalene are the reagents in this protocol. A Yb3+ catalyst resulted in higher yields of quinolines than Fe3+. Polarizing optical microscopy (POM) revealed that none of the quinolines were liquid crystals, even the more anisotropic. UV-Vis measurements of one of the quinolines in polar solvent show two absorption bands at 280 and 350 nm related to π,π* and n,π* transitions. No changes were observed to lower-energy absorption band (ε &lt; 104 mol L-1 cm-1) related to n,π* transition. A laser flash photolysis study for one of the quinolines relates a main transient band at 450 nm with a lifetime of 2.6 µs in ethanol, which is completely quenched in the presence of oxygen. This transient band was assigned to triplet-triplet absorption of one of the quinolines, which is semi-oxidised in the presence of phenol. Radiative rate constants have been determined along singlet and triplet excited state energies (3.39 and 3.10 eV, respectively). The chemical structure of one of the quinolines was also unequivocally confirmed by single-crystal X-ray analysis.
DOI: 10.6084/m9.figshare.5669362.v1
title: Quinolines by Three-Component Reaction: Synthesis and Photophysical Studies

description: The synthesis of five quinolines 8-octyloxy-4-[4-(octyloxy)phenyl]quinoline and 6-alkoxy- 2-(4-alkoxyphenyl)-4-[(4-octyloxy)aryl]quinolines are described by three-component coupling reaction mediated by Lewis acid FeCl3 and Yb(OTf)3. 4-n-octyloxybenzaldehyde, anisaldehyde, 4-n-octyloxyaniline p-anisidine, and 1-ethynyl-4-heptyloxybenzene, 1-ethynyl-4-octyloxybenzene and 2-ethynyl-6-heptyloxynaphthalene are the reagents in this protocol. A Yb3+ catalyst resulted in higher yields of quinolines than Fe3+. Polarizing optical microscopy (POM) revealed that none of the quinolines were liquid crystals, even the more anisotropic. UV-Vis measurements of one of the quinolines in polar solvent show two absorption bands at 280 and 350 nm related to π,π* and n,π* transitions. No changes were observed to lower-energy absorption band (ε &lt; 104 mol L-1 cm-1) related to n,π* transition. A laser flash photolysis study for one of the quinolines relates a main transient band at 450 nm with a lifetime of 2.6 µs in ethanol, which is completely quenched in the presence of oxygen. This transient band was assigned to triplet-triplet absorption of one of the quinolines, which is semi-oxidised in the presence of phenol. Radiative rate constants have been determined along singlet and triplet excited state energies (3.39 and 3.10 eV, respectively). The chemical structure of one of the quinolines was also unequivocally confirmed by single-crystal X-ray analysis.
DOI: 10.6084/m9.figshare.5669353
title: Foraging behavior and at-sea distribution of White-Tailed Tropicbirds in tropical ocean

description: Abstract We used miniaturized GPS loggers and site observations to access foraging patterns and nest behaviour of the White-tailed Tropicbird Phaethon lepturus (WTTB), an endangered species at its South Atlantic breeding colony. Dual foraging pattern was observed with alternation between long and short foraging trips. Birds responsible for nest attendance engaged in short foraging trips with mean distance from colony of 25 ± 17 km, total distance covered of 79 ± 65 km and mean duration of 4.02 ± 5.28 hours. Birds flew by dawn and returned before dusk while partners were at sea for long foraging trips that ranged from four to 11 days, with mean maximum distance from colony of 105 ± 47.48 km. Chicks were usually left alone for hours and chick predation by Land Crab Johngartia lagostroma, egg consumption by Goniopsis cruentata and intra-specific competition are suspected to be responsible for high chick mortality rates.
DOI: 10.6084/m9.figshare.5669353.v1
title: Foraging behavior and at-sea distribution of White-Tailed Tropicbirds in tropical ocean

description: Abstract We used miniaturized GPS loggers and site observations to access foraging patterns and nest behaviour of the White-tailed Tropicbird Phaethon lepturus (WTTB), an endangered species at its South Atlantic breeding colony. Dual foraging pattern was observed with alternation between long and short foraging trips. Birds responsible for nest attendance engaged in short foraging trips with mean distance from colony of 25 ± 17 km, total distance covered of 79 ± 65 km and mean duration of 4.02 ± 5.28 hours. Birds flew by dawn and returned before dusk while partners were at sea for long foraging trips that ranged from four to 11 days, with mean maximum distance from colony of 105 ± 47.48 km. Chicks were usually left alone for hours and chick predation by Land Crab Johngartia lagostroma, egg consumption by Goniopsis cruentata and intra-specific competition are suspected to be responsible for high chick mortality rates.
DOI: 10.6084/m9.figshare.5669350
title: Evaluation of a proposed model for concrete at mesoscopic scale

description: Abstract This work deals with numerical modeling of mechanical behavior in quasi-brittle materials, such as concrete. For this propose, a two-dimensional meso-scale model based on RVE existence is presented. The material is considered as a three-phase material consisting of interface zone (ITZ), matrix and inclusions - each constituent modeled by an independent constitutive model. The Representative Volume Element (RVE) consists of inclusions idealized as circular shapes symmetrically and non-symmetrically placed into the specimen. The interface zone is modeled by means of cohesive contact finite elements. The inclusion is modeled as linear elastic and matrix region is considered as elastoplastic material. Our main goal here is to show a computational homogenization-based approach as an alternative to complex macroscopic constitutive models for the mechanical behavior of the brittle materials using a finite element procedure within a purely kinematical multi-scale framework. Besides, the fundamental importance of the representing dissipative phenomena in the interface zone to model the complex microstructural responses of materials like concrete is focused in this work. A set of numerical examples, involving the microcracking processes, is provided in order to illustrate the performance of the proposed modeling.
DOI: 10.6084/m9.figshare.5669350.v1
title: Evaluation of a proposed model for concrete at mesoscopic scale

description: Abstract This work deals with numerical modeling of mechanical behavior in quasi-brittle materials, such as concrete. For this propose, a two-dimensional meso-scale model based on RVE existence is presented. The material is considered as a three-phase material consisting of interface zone (ITZ), matrix and inclusions - each constituent modeled by an independent constitutive model. The Representative Volume Element (RVE) consists of inclusions idealized as circular shapes symmetrically and non-symmetrically placed into the specimen. The interface zone is modeled by means of cohesive contact finite elements. The inclusion is modeled as linear elastic and matrix region is considered as elastoplastic material. Our main goal here is to show a computational homogenization-based approach as an alternative to complex macroscopic constitutive models for the mechanical behavior of the brittle materials using a finite element procedure within a purely kinematical multi-scale framework. Besides, the fundamental importance of the representing dissipative phenomena in the interface zone to model the complex microstructural responses of materials like concrete is focused in this work. A set of numerical examples, involving the microcracking processes, is provided in order to illustrate the performance of the proposed modeling.
DOI: 10.6084/m9.figshare.5669347
title: QSAR Study of the Inhibitors of the Acetyl-CoA Carboxylase 1 and 2 using Bayesian Regularized Genetic Neural Networks: A Comparative Study

description: Linear and non-linear quantitative structure-activity relationship (QSAR) models were presented for modeling and predicting anti-diabetic activities of a set of inhibitors of acetyl-CoA carboxylase 1 and 2 (ACC1 and ACC2). Different algorithms were utilized to choose the best variables among large numbers of descriptors and then these selected descriptors were used for non-linear (artificial neural network) and linear (multiple linear regression) modeling. The variable selection methods were consisted of stepwise-multiple linear regression (stepwise-MLR), successive projections algorithm (SPA), genetic algorithm-multiple linear regression (GA-MLR) and Bayesian regularized genetic neural networks (BRGNNs). The prediction abilities of the models were evaluated by Monte Carlo cross validation (MCCV) in variable selection and modeling steps. The results revealed that the best variables for describing the inhibition mechanism of ACC were among topological charge indices, radial distribution function, geometrical, and autocorrelation descriptors. The statistical parameters of R2 and root mean square error (RMSE) indicated that BRGNNs is superior for modeling the inhibitory activity of ACC modulators over the other methods. The sensitivity analysis together with the frequency of the selected molecular descriptors in this work can establish an understanding to the mechanism of ACC inhibitory activity of small molecules.
DOI: 10.6084/m9.figshare.5669347.v1
title: QSAR Study of the Inhibitors of the Acetyl-CoA Carboxylase 1 and 2 using Bayesian Regularized Genetic Neural Networks: A Comparative Study

description: Linear and non-linear quantitative structure-activity relationship (QSAR) models were presented for modeling and predicting anti-diabetic activities of a set of inhibitors of acetyl-CoA carboxylase 1 and 2 (ACC1 and ACC2). Different algorithms were utilized to choose the best variables among large numbers of descriptors and then these selected descriptors were used for non-linear (artificial neural network) and linear (multiple linear regression) modeling. The variable selection methods were consisted of stepwise-multiple linear regression (stepwise-MLR), successive projections algorithm (SPA), genetic algorithm-multiple linear regression (GA-MLR) and Bayesian regularized genetic neural networks (BRGNNs). The prediction abilities of the models were evaluated by Monte Carlo cross validation (MCCV) in variable selection and modeling steps. The results revealed that the best variables for describing the inhibition mechanism of ACC were among topological charge indices, radial distribution function, geometrical, and autocorrelation descriptors. The statistical parameters of R2 and root mean square error (RMSE) indicated that BRGNNs is superior for modeling the inhibitory activity of ACC modulators over the other methods. The sensitivity analysis together with the frequency of the selected molecular descriptors in this work can establish an understanding to the mechanism of ACC inhibitory activity of small molecules.
DOI: 10.6084/m9.figshare.5669344
title: Optimized Separation Method for Estriol, 17-β-Estradiol and Progesterone by Capillary Electrochromatography with Monolithic Column and its Application to a Transdermal Emulsion

description: A monolithic stationary phase based on 3-(methacryloxypropyl)trimethoxysilane monomer, prepared within a fused silica capillary externally coated with a UV-transparent fluoropolymer was employed for separation of estriol, 17-b-estradiol and progesterone by capillary electrochromatography in a standard mixture. A 23 factorial design was used to optimize the separation system. The optimized condition containing 30% (v/v) of acetonitrile and 10 mmol L-1 aqueous ammonium acetate presented a total run time less than 10 min by applying 25 kV. The resolution between adjacent peaks ranged from 1.8 up to 2.9 and the plate numbers per column meter in this condition was 1873, 3631 and 3886 for the estriol, 17-b-estradiol and progesterone peaks, respectively. The optimized method was employed in the quantitative analysis of a commercial transdermal emulsion formulation.
DOI: 10.6084/m9.figshare.5669344.v1
title: Optimized Separation Method for Estriol, 17-β-Estradiol and Progesterone by Capillary Electrochromatography with Monolithic Column and its Application to a Transdermal Emulsion

description: A monolithic stationary phase based on 3-(methacryloxypropyl)trimethoxysilane monomer, prepared within a fused silica capillary externally coated with a UV-transparent fluoropolymer was employed for separation of estriol, 17-b-estradiol and progesterone by capillary electrochromatography in a standard mixture. A 23 factorial design was used to optimize the separation system. The optimized condition containing 30% (v/v) of acetonitrile and 10 mmol L-1 aqueous ammonium acetate presented a total run time less than 10 min by applying 25 kV. The resolution between adjacent peaks ranged from 1.8 up to 2.9 and the plate numbers per column meter in this condition was 1873, 3631 and 3886 for the estriol, 17-b-estradiol and progesterone peaks, respectively. The optimized method was employed in the quantitative analysis of a commercial transdermal emulsion formulation.