cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.963206.v4
title: Gorstian palaeoposition and geotectonic setting of Suchomasty Volcanic Centre (Silurian, Prague Basin, Teplá-Barrandian Unit, Bohemian Massif)

description: A multidisciplinary palaeomagnetic, whole-rock geochemical and volcanological study was carried out in Gorstian deposits of the Suchomasty Volcanic Centre in the western segment of the Prague Basin (Teplá-Barrandian Unit, Bohemian Massif). Phreato-Strombolian eruptions of alkali basalts, transitional between enriched mid-ocean rift basalt and ocean-island basalt, associated with effusions of lava flows within the lower–middle <i>Scanicus chimaera</i> graptolite Biozone at the Vinařice locality, yield a mean palaeomagnetic direction that allows for computation of a palaeolatitude of 24.4°S. Present data support that the Prague Basin was a continental rift basin, situated on presumed Perunica microplate. The Perunica microplate drifted at southern subtropical palaeolatitudes of 24.4° in Gorstian time and experienced either 170° counter-clockwise or 190° clockwise rotation during the Variscan Orogeny.
DOI: 10.6084/m9.figshare.963206.v3
title: Gorstian palaeoposition and geotectonic setting of Suchomasty Volcanic Centre (Silurian, Prague Basin, Teplá-Barrandian Unit, Bohemian Massif)

description: A multidisciplinary palaeomagnetic, whole-rock geochemical and volcanological study was carried out in Gorstian deposits of the Suchomasty Volcanic Centre in the western segment of the Prague Basin (Teplá-Barrandian Unit, Bohemian Massif). Phreato-Strombolian eruptions of alkali basalts, transitional between enriched mid-ocean rift basalt and ocean-island basalt, associated with effusions of lava flows within the lower–middle <i>Scanicus chimaera</i> graptolite Biozone at the Vinařice locality, yield a mean palaeomagnetic direction that allows for computation of a palaeolatitude of 24.4°S. Present data support that the Prague Basin was a continental rift basin, situated on presumed Perunica microplate. The Perunica microplate drifted at southern subtropical palaeolatitudes of 24.4° in Gorstian time and experienced either 170° counter-clockwise or 190° clockwise rotation during the Variscan Orogeny.
DOI: 10.6084/m9.figshare.963191
title: Theoretical evaluation and improvement on the potency of the rhodanine-based inhibitors for human serotonin <i>N</i>-acetyltransferase

description: Human serotonin <i>N</i>-acetyltransferase (hAANAT), included in the melatonin biosynthesis, plays a pivotal role in the regulation of the biological clock and the daily rhythm. In this research, a reliable model of hAANAT was first constructed by the homology modelling method. Then the inhibition mode of two representative rhodanine-based inhibitors was explored by molecular dynamics simulations and energy analyses. The results show that the inhibitor class could share a similar inhibition mechanism in which the carboxyl moiety is positioned in the Ac-CoA binding region while the other end spans the serotonin binding pocket. The interaction between the inhibitor's carboxyl and the enzyme seems to be more important according to the decomposition of binding free energy. Based on the proposed inhibition mode, the inhibitor's improvement was carried out to obtain a more potent compound. The newly designed inhibitor, with the larger binding free energy, exhibits the stronger interaction with the related residues of the enzyme by the added chemical groups. This work will shed light on the inhibition mechanism of the rhodanine-based inhibitors and promote the development of a new drug targeting hAANAT.
DOI: 10.6084/m9.figshare.963191.v2
title: Theoretical evaluation and improvement on the potency of the rhodanine-based inhibitors for human serotonin <i>N</i>-acetyltransferase

description: Human serotonin <i>N</i>-acetyltransferase (hAANAT), included in the melatonin biosynthesis, plays a pivotal role in the regulation of the biological clock and the daily rhythm. In this research, a reliable model of hAANAT was first constructed by the homology modelling method. Then the inhibition mode of two representative rhodanine-based inhibitors was explored by molecular dynamics simulations and energy analyses. The results show that the inhibitor class could share a similar inhibition mechanism in which the carboxyl moiety is positioned in the Ac-CoA binding region while the other end spans the serotonin binding pocket. The interaction between the inhibitor's carboxyl and the enzyme seems to be more important according to the decomposition of binding free energy. Based on the proposed inhibition mode, the inhibitor's improvement was carried out to obtain a more potent compound. The newly designed inhibitor, with the larger binding free energy, exhibits the stronger interaction with the related residues of the enzyme by the added chemical groups. This work will shed light on the inhibition mechanism of the rhodanine-based inhibitors and promote the development of a new drug targeting hAANAT.
DOI: 10.6084/m9.figshare.963191.v1
title: Theoretical evaluation and improvement on the potency of the rhodanine-based inhibitors for human serotonin <i>N</i>-acetyltransferase

description: Human serotonin <i>N</i>-acetyltransferase (hAANAT), included in the melatonin biosynthesis, plays a pivotal role in the regulation of the biological clock and the daily rhythm. In this research, a reliable model of hAANAT was first constructed by the homology modelling method. Then the inhibition mode of two representative rhodanine-based inhibitors was explored by molecular dynamics simulations and energy analyses. The results show that the inhibitor class could share a similar inhibition mechanism in which the carboxyl moiety is positioned in the Ac-CoA binding region while the other end spans the serotonin binding pocket. The interaction between the inhibitor's carboxyl and the enzyme seems to be more important according to the decomposition of binding free energy. Based on the proposed inhibition mode, the inhibitor's improvement was carried out to obtain a more potent compound. The newly designed inhibitor, with the larger binding free energy, exhibits the stronger interaction with the related residues of the enzyme by the added chemical groups. This work will shed light on the inhibition mechanism of the rhodanine-based inhibitors and promote the development of a new drug targeting hAANAT.
DOI: 10.6084/m9.figshare.963181
title: Development, validation and application of an HPLC method for phenol electrooxidation products in the presence of chloride

description: A high-performance liquid chromatography (HPLC) method was developed and validated to determine phenol and potential intermediates from hydroxylation (hydroquinone, benzoquinone, catechol) and hypochlorination (2-chlorophenol, 3-chlorophenol, 4-chlorophenol, 2,4-dichlorophenol, 2,6-dichlorophenol, 2,3,6-trichlorophenol, 2,4,5-trichlorophenol, 2,4,6-trichlorophenol and pentachlorophenol) pathways during electrooxidation in the presence of chloride. A Hypersil ODS column (150 mm L × 4.6 mm I.D.) was used for the separation. The best separation was achieved when using a time variant gradient between a water mobile phase (with 0.1% formic acid adjusted to pH 3.0 with 0.1 mM sulfuric acid) and an organic phase (90:5:5 by volume mixture of acetonitrile:methanol:acetic acid). The flow rate was 0.8 mL min<sup>−1</sup> and UV absorbance was monitored at 270, 280, 290 and 300 nm, choosing the wavelength of strongest response for each compound. The intra- and inter-day accuracy and precision were tested using five replicates each day on three consecutive days.
DOI: 10.6084/m9.figshare.963183
title: Replication files for "Between Ballots and Bullets: Executive Competitiveness and Civil War Incidence, 1976-2000"

description: <strong>Abstract</strong> Civil War is the most important form of collective violence of our time. Although recent research has yielded some determining elements to civil war, the influence of political factors on internal conflicts remains disputed. This study analyzes, by means of statistics regression, the correlation between the competitiveness in the Executive Branch and the incidence of civil war from 1976 to 2000. The findings indicate that both single-candidate and multi-party elections reduce the incidence of civil war. Furthermore, the results lend support to the hypotheses put forward by recent literature that mountainous terrain, large population, centralized political system, and the existence of former conflicts significantly heighten the risk of incidence of civil war. Keywords: civil wars, executive branch, political regimes, elections
DOI: 10.6084/m9.figshare.963181.v2
title: Development, validation and application of an HPLC method for phenol electrooxidation products in the presence of chloride

description: A high-performance liquid chromatography (HPLC) method was developed and validated to determine phenol and potential intermediates from hydroxylation (hydroquinone, benzoquinone, catechol) and hypochlorination (2-chlorophenol, 3-chlorophenol, 4-chlorophenol, 2,4-dichlorophenol, 2,6-dichlorophenol, 2,3,6-trichlorophenol, 2,4,5-trichlorophenol, 2,4,6-trichlorophenol and pentachlorophenol) pathways during electrooxidation in the presence of chloride. A Hypersil ODS column (150 mm L × 4.6 mm I.D.) was used for the separation. The best separation was achieved when using a time variant gradient between a water mobile phase (with 0.1% formic acid adjusted to pH 3.0 with 0.1 mM sulfuric acid) and an organic phase (90:5:5 by volume mixture of acetonitrile:methanol:acetic acid). The flow rate was 0.8 mL min<sup>−1</sup> and UV absorbance was monitored at 270, 280, 290 and 300 nm, choosing the wavelength of strongest response for each compound. The intra- and inter-day accuracy and precision were tested using five replicates each day on three consecutive days.
DOI: 10.6084/m9.figshare.963183.v1
title: Banco de dados e do-file utilizados em "Entre Urnas e Armas: A Competitividade do Poder Executivo e as Guerras Civis, 1976-2000"

description: <strong>Resumo</strong> A guerra civil é a forma de violência coletiva mais importante de nossa época. Embora pesquisas recentes tenham apontado alguns elementos como determinantes das guerras civis,a influência dos fatores políticos nos conflitos internos ainda é controversa. O presente estudo analisa, por meio de regressão estatística, a relação entre a competitividade do poder executivo e a incidência de guerras civis de 1976 a 2000. Os achados indicam que tanto eleições com candidatos únicos como votações multipartidárias reduzem a incidência de guerras civis. Ademais, os resultados dão apoio às hipóteses levantadas pela literatura recente de que terreno montanhoso, grande população, sistema políticos centralizados e a existência de conflitos anteriores aumentam significativamente o risco de incidência de guerras civis. Palavras-chave: guerras civis, poder executivo, regimes políticos, eleições <strong>Abstract</strong> Civil War is the most important form of collective violence of our time. Although recent research has yielded some determining elements to civil war, the influence of political factors on internal conflicts remains disputed. This study analyzes, by means of statistics regression, the correlation between the competitiveness in the Executive Branch and the incidence of civil war from 1976 to 2000. The findings indicate that both single-candidate and multi-party elections reduce the incidence of civil war. Furthermore, the results lend support to the hypotheses put forward by recent literature that mountainous terrain, large population, centralized political system, and the existence of former conflicts significantly heighten the risk of incidence of civil war. Keywords: civil wars, executive branch, political regimes, elections
DOI: 10.6084/m9.figshare.963181.v1
title: Development, validation and application of an HPLC method for phenol electrooxidation products in the presence of chloride

description: A high-performance liquid chromatography (HPLC) method was developed and validated to determine phenol and potential intermediates from hydroxylation (hydroquinone, benzoquinone, catechol) and hypochlorination (2-chlorophenol, 3-chlorophenol, 4-chlorophenol, 2,4-dichlorophenol, 2,6-dichlorophenol, 2,3,6-trichlorophenol, 2,4,5-trichlorophenol, 2,4,6-trichlorophenol and pentachlorophenol) pathways during electrooxidation in the presence of chloride. A Hypersil ODS column (150 mm L × 4.6 mm I.D.) was used for the separation. The best separation was achieved when using a time variant gradient between a water mobile phase (with 0.1% formic acid adjusted to pH 3.0 with 0.1 mM sulfuric acid) and an organic phase (90:5:5 by volume mixture of acetonitrile:methanol:acetic acid). The flow rate was 0.8 mL min<sup>−1</sup> and UV absorbance was monitored at 270, 280, 290 and 300 nm, choosing the wavelength of strongest response for each compound. The intra- and inter-day accuracy and precision were tested using five replicates each day on three consecutive days.
DOI: 10.6084/m9.figshare.963167
title: Python plotting for lab folk

description: Presentation I threw together to introduce lab mates to plotting data with Python. With examples.
DOI: 10.6084/m9.figshare.963167.v1
title: Python plotting for lab folk

description: Presentation I threw together to introduce lab mates to plotting data with Python. With examples.
DOI: 10.6084/m9.figshare.963168
title: Determination of 24 pesticides residues in mineral and peat soils by modified QuEChERS method and gas chromatography

description: A simple extraction and cleanup procedure has been developed for the analysis of 24 organophosphorus (OP), organochlorine (OC) and pyrethroid (PY) pesticides in mineral and peat soils using modified QuEChERS method. The pesticides were extracted from the soil with acidified acetonitrile. The water was removed from the extract by salting out with sodium chloride and addition of magnesium sulfate. For OP pesticides, the extracts were cleaned up with 0.2 g of primary secondary amine packed in glass Pasteur pipette and determined by gas chromatography with flame photometric detector. For OC and PY pesticides, the extracts were cleaned up with 0.2 g of silica gel packed in a glass Pasteur pipette and determined by gas chromatography with electron capture detector. After the cleanup, the extracts had lower colour intensity and reduced matrix interferences. The recovery of the OP and OC pesticides for mineral and peat soils determined at 0.01–1.0 mg kg<sup>−1</sup> fortification levels ranged from 79.0–120.0% and 82.2–117.6%, respectively. The detection limits for OP and OC pesticides were 0.001–0.01 and 0.002–0.005 mg kg<sup>−1</sup>, respectively. The recovery of the PY pesticides ranged from 87.5–111.7% at the detection limits of 0.002–0.010 mg kg<sup>−1</sup>. The relative standard deviations for all pesticides studied were below 10.8%. The modified method was simple, fast, and had utilized less reagents than the conventional methods. The method was applied to the determination of the pesticide residues in mineral and peat soil samples collected from the vegetable farms.
DOI: 10.6084/m9.figshare.963169
title: Rapid and selective determination of osmium(IV) by UV-visible spectrophotometry using <i>o</i>-methylphenyl thiourea as a chromogenic chelating ligand: sequential separation of osmium(IV), rhodium(III) and platinum(IV)

description: The objective of this research work was to develop a simple, highly sensitive and precise method for spectrophotometric determination of osmium(IV). <i>O</i>-Methylphenyl thiourea (OMPT) coordinates with osmium(IV) as a 1:1 (osmium(IV)–OMPT) complex in hydrochloric acid media (0.8 mol l<sup>−1</sup>). The novelty of the investigated method is instant complex formation at room temperature with no need of heating or standing. The complex is stable for more than 8 days. The method is applicable over a wide linearity range (up to 110 µg ml<sup>−1</sup>). A low reagent concentration is required (2 ml, 0.009 mol l<sup>−1</sup> in ethanol). The complex exhibits maximum absorption in the range of wavelength 510–522 nm and 514 nm was selected for further study. The molar absorptivity was 1.864 × 10<sup>3</sup> l mol<sup>−1</sup> cm<sup>−1</sup>, Sandell’s sensitivity was 0.102 µg of osmium(IV) cm<sup>−2</sup>. Proposed method was successfully applied for separation and determination of osmium(IV) from binary and ternary synthetic mixtures containing associated metal ions. A scheme for mutual separation of osmium(IV), rhodium(III) and platinum(IV) is developed.
DOI: 10.6084/m9.figshare.963168.v1
title: Determination of 24 pesticides residues in mineral and peat soils by modified QuEChERS method and gas chromatography

description: A simple extraction and cleanup procedure has been developed for the analysis of 24 organophosphorus (OP), organochlorine (OC) and pyrethroid (PY) pesticides in mineral and peat soils using modified QuEChERS method. The pesticides were extracted from the soil with acidified acetonitrile. The water was removed from the extract by salting out with sodium chloride and addition of magnesium sulfate. For OP pesticides, the extracts were cleaned up with 0.2 g of primary secondary amine packed in glass Pasteur pipette and determined by gas chromatography with flame photometric detector. For OC and PY pesticides, the extracts were cleaned up with 0.2 g of silica gel packed in a glass Pasteur pipette and determined by gas chromatography with electron capture detector. After the cleanup, the extracts had lower colour intensity and reduced matrix interferences. The recovery of the OP and OC pesticides for mineral and peat soils determined at 0.01–1.0 mg kg<sup>−1</sup> fortification levels ranged from 79.0–120.0% and 82.2–117.6%, respectively. The detection limits for OP and OC pesticides were 0.001–0.01 and 0.002–0.005 mg kg<sup>−1</sup>, respectively. The recovery of the PY pesticides ranged from 87.5–111.7% at the detection limits of 0.002–0.010 mg kg<sup>−1</sup>. The relative standard deviations for all pesticides studied were below 10.8%. The modified method was simple, fast, and had utilized less reagents than the conventional methods. The method was applied to the determination of the pesticide residues in mineral and peat soil samples collected from the vegetable farms.
DOI: 10.6084/m9.figshare.963125
title: Solid state and theoretical study of structural properties induced by step-wise chloro functionalization in dicarbonyl-[2-(phenylamino)pent-3-en-4-onato]rhodium(I) complexes

description: A series of five rhodium(I) dicarbonyl complexes containing systematically introduced phenyl-chloro substituted mono-anionic <i>β</i>-enaminoketonato ligands (N,O-bidentate donors) are presented. The influence of chloro substitution on the phenyl ring was investigated in the solid state and by theoretically optimized structures. Chloro substitution on the phenylamino ring in dicarbonyl [2-(phenylamino)pent-3-en-4-onato]rhodium(I) complexes were thus investigated with regard to optimized energies, metal–metal interactions, and bonding distances and angles primarily using X-ray diffraction and DFT calculations. The five complexes crystallized in three different crystal systems and five separate space groups. The packing modes of the complexes were evaluated by considering the relative orientation and metal–metal interactions and were found to be influenced by different factors, including weak intermolecular hydrogen bonds. Although no significant Cl⋯Cl interactions were observed, significant Rh⋯Rh bonding was identified. The theoretically optimized structures correlate very well with the solid state, with RMS overlay values varying between 0.62 and 0.23 Å. Upon coordination, the phenyl ring of the enaminato ligand adopts, without exception, an approximately 90° dihedral angle relative to the coordination plane, inducing a significant corresponding steric hindrance at the metal center. This is manifested by the complete blocking out of the well-known iodomethane oxidative addition reaction.
DOI: 10.6084/m9.figshare.963125.v1
title: Solid state and theoretical study of structural properties induced by step-wise chloro functionalization in dicarbonyl-[2-(phenylamino)pent-3-en-4-onato]rhodium(I) complexes

description: A series of five rhodium(I) dicarbonyl complexes containing systematically introduced phenyl-chloro substituted mono-anionic <i>β</i>-enaminoketonato ligands (N,O-bidentate donors) are presented. The influence of chloro substitution on the phenyl ring was investigated in the solid state and by theoretically optimized structures. Chloro substitution on the phenylamino ring in dicarbonyl [2-(phenylamino)pent-3-en-4-onato]rhodium(I) complexes were thus investigated with regard to optimized energies, metal–metal interactions, and bonding distances and angles primarily using X-ray diffraction and DFT calculations. The five complexes crystallized in three different crystal systems and five separate space groups. The packing modes of the complexes were evaluated by considering the relative orientation and metal–metal interactions and were found to be influenced by different factors, including weak intermolecular hydrogen bonds. Although no significant Cl⋯Cl interactions were observed, significant Rh⋯Rh bonding was identified. The theoretically optimized structures correlate very well with the solid state, with RMS overlay values varying between 0.62 and 0.23 Å. Upon coordination, the phenyl ring of the enaminato ligand adopts, without exception, an approximately 90° dihedral angle relative to the coordination plane, inducing a significant corresponding steric hindrance at the metal center. This is manifested by the complete blocking out of the well-known iodomethane oxidative addition reaction.
DOI: 10.6084/m9.figshare.963119
title: Metal-free, metallo-porphyrazines, monomeric bisaxial complex [FePz(py)<sub>2</sub>] and the bridged complex [FePz(pyz)]<sub><i>n</i></sub> with eight (4-thiobutyl 4-biphenylcarboxylate) groups

description: Metal-free and metallo-porphyrazines (M = Mg, Co, Cu, Zn, and ClFe) carrying eight hydroxybutylthio groups at peripheral positions were prepared from 2,3-bis(4-hydroxybutylthio) maleonitrile. The hydroxybutyl groups were incorporated by esterification of porphyrazine derivatives with 4-biphenylcarboxylic acid in the presence of dicyclohexylcarbodiimide and <i>p</i>-toluenesulfonic acid. Unlike the parent porphyrazine, the symmetrically functionalized porphyrazines with eight ester units were soluble in common organic solvents such as chloroform, dichloromethane, tetrahydrofuran, acetone, and toluene and insoluble in water and <i>n</i>-hexane. Chloro-octakis(4-thiobutyl 4-biphenylcarboxylate) porphyrazinato iron(III) (FePzCl) was prepared by the reaction of metal-free porphyrazine with iron(II) acetate and further treatment with HCl solution. The monomeric bisaxial complex [FePz(py)<sub>2</sub>] and the bridged complex [FePz(pyz)]<sub><i>n</i></sub> were formed as stable complexes by reacting FePzCl with pyridine and pyrazine, respectively. The newly synthesized compounds were characterized by elemental analysis, FT-IR, UV‒vis, mass, <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy.