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opencc-by-4.0Jan 2022View details →

Anion concentrations for LOD/LOQ determination

This is a small dataset of different anion concentrations measured using a Metrohm ion chromatography compact IC. A standard of 0.1 mg/L was measured five times in order to determine the LOD and LOQ of the apparatus for these specific anions.

Molecular dynamics simulation trajectory of an anionic lipid bilayer: 100 mol% DOPS with Na+ counterions using ff99 Ions

System: Symmetric bilayer of anionic DOPS (1,2-Dioleoyl-sn-glycero-3-phosphoserine 100 mol-%) lipids with sodium (Na+) counter ions. Number of DOPS: 128. Number of Na+-ions: 128. Number of waters: 4480. Lipid model: Amber Lipid 17 [IR Gould, AA Skjevik, CJ Dickson, BD Madej, RC Walker: "Lipid17: A Comprehensive AMBER Force Field for the Simulation of Zwitterionic and Anionic Lipids" in prep. (2018)]. Ion models:  Amber ff99 [J Åqvist J. Phys. Chem. 94 8021 (1990)]. Water model: TIP3P [WL Jorgensen, J Chandrasekhar, JD Madura, RW Impey, ML Klein J. Chem. Phys. 79 926 (1983)]. Simulation engine: Amber16 [DA Case et al. AMBER 2017 UCSF (2017)]. Number of independent repeats per setup: 2. Trajectory lengths per repeat: 400 ns + 100 ns. Previously equilibrated for: 100 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Langevin' at T = 303 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984); J. Chem. Phys. 103 10252 (1995)] with xy and z coupled separately at p = 1.0 bar with no surface tension. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Theory Comput. 9 3878 (2013)]. Van der Waals: Turned off between 1.0 nm and 1.5 nm. Constraints: Lengths of covalent bonds involving Hydrogens in lipids using SHAKE [J. Comput. Phys. 23 327 (1977)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: OHS Ollila et al. "NMRlipids IV: Headgroup & glycerol backbone structures, and cation binding in bilayers with PS lipids" in prep (2018).

Molecular dynamics simulation trajectory of an anionic lipid bilayer: 100 mol% POPS with Na+ counterions using Joung-Cheatham Ions

System: Symmetric bilayer of anionic POPS (palmitoyl-oleoyl-phosphatidylserine 100 mol-%) lipids with sodium (Na+) counter ions. Number of POPS: 128. Number of Na+-ions: 128. Number of waters: 4480. Lipid model: Amber Lipid 17 [IR Gould, AA Skjevik, CJ Dickson, BD Madej, RC Walker: "Lipid17: A Comprehensive AMBER Force Field for the Simulation of Zwitterionic and Anionic Lipids" in prep. (2018)]. Ion model: Joung–Cheatham [IS Joung, TE Cheatham III J. Phys. Chem. B 112 9020 (2008)]. Water model: TIP3P [WL Jorgensen, J Chandrasekhar, JD Madura, RW Impey, ML Klein J. Chem. Phys. 79 926 (1983)]. Simulation engine: Amber16 [DA Case et al. AMBER 2017 UCSF (2017)]. Number of independent repeats per setup: 2. Trajectory lengths per repeat: 400 ns + 100 ns. Previously equilibrated for: 100 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Langevin' at T = 298 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984); J. Chem. Phys. 103 10252 (1995)] with xy and z coupled separately at p = 1.0 bar with no surface tension. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Theory Comput. 9 3878 (2013)]. Van der Waals: Turned off between 1.0 nm and 1.5 nm. Constraints: Lengths of covalent bonds involving Hydrogens in lipids using SHAKE [J. Comput. Phys. 23 327 (1977)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: OHS Ollila et al. "NMRlipids IV: Headgroup & glycerol backbone structures, and cation binding in bilayers with PS lipids" in prep (2018).

opencc-by-4.0Jul 2024View details →

Synthesis of an anion receptor using 3,6-diaminophenanthrene as a scaffold

1H and 13C NMR spectra for the compounds: <ul> <li>2-iodo-4-nitrobenzoic acid (6)</li> <li>(2-iodo-4-nitrophenyl)methanol (7)</li> <li>2-iodo-4-nitrobenzaldehyde (8)</li> <li>5,5'-dinitro-[1,1'-biphenyl]-2,2'-dicarbaldehyde (9)</li> <li>3,6-dinitrophenanthrene (10)</li> <li>3,6-diaminophenanthrene (11)</li> <li>1,1'-(phenanthrene-3,6-diyl)bis(3-(3,5-bis(trifluoromethyl)phenyl)urea) (13)</li> </ul> MNOVA files for the compounds are provided, as well as the original files recorded on a 400MHz JEOL NMR spectrometer in jdf format.

Molecular dynamics simulation trajectory of an anionic lipid bilayer: 100 mol% POPS with Na+ counterions using ff99 ions

System: Symmetric bilayer of anionic POPS (palmitoyl-oleoyl-phosphatidylserine 100 mol-%) lipids with sodium (Na+) counter ions. Number of POPS: 128. Number of Na+-ions: 128. Number of waters: 4480. Lipid model: Amber Lipid 17 [IR Gould, AA Skjevik, CJ Dickson, BD Madej, RC Walker: "Lipid17: A Comprehensive AMBER Force Field for the Simulation of Zwitterionic and Anionic Lipids" in prep. (2018)]. Ion model: Amber ff99 [J Åqvist J. Phys. Chem. 94 8021 (1990)]. Water model: TIP3P [WL Jorgensen, J Chandrasekhar, JD Madura, RW Impey, ML Klein J. Chem. Phys. 79 926 (1983)]. Simulation engine: Amber16 [DA Case et al. AMBER 2017 UCSF (2017)]. Number of independent repeats per setup: 2. Trajectory lengths per repeat: 400 ns + 100 ns. Previously equilibrated for: 100 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Langevin' at T = 298 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984); J. Chem. Phys. 103 10252 (1995)] with xy and z coupled separately at p = 1.0 bar with no surface tension. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Theory Comput. 9 3878 (2013)]. Van der Waals: Turned off between 1.0 nm and 1.5 nm. Constraints: Lengths of covalent bonds involving Hydrogens in lipids using SHAKE [J. Comput. Phys. 23 327 (1977)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: OHS Ollila et al. "NMRlipids IV: Headgroup & glycerol backbone structures, and cation binding in bilayers with PS lipids" in prep (2018).

Molecular dynamics simulation trajectory of an anionic lipid bilayer: 100 mol% DOPS with Na+ counterions using Joung-Cheetham Ions

System: Symmetric bilayer of anionic DOPS (1,2-Dioleoyl-sn-glycero-3-phosphoserine 100 mol-%) lipids with sodium (Na+) counter ions. Number of DOPS: 128. Number of Na+-ions: 128. Number of waters: 4480. Lipid model: Amber Lipid 17 [IR Gould, AA Skjevik, CJ Dickson, BD Madej, RC Walker: "Lipid17: A Comprehensive AMBER Force Field for the Simulation of Zwitterionic and Anionic Lipids" in prep. (2018)]. Ion models: Joung–Cheatham [IS Joung, TE Cheatham III J. Phys. Chem. B 112 9020 (2008)]. Water model: TIP3P [WL Jorgensen, J Chandrasekhar, JD Madura, RW Impey, ML Klein J. Chem. Phys. 79 926 (1983)]. Simulation engine: Amber16 [DA Case et al. AMBER 2017 UCSF (2017)]. Number of independent repeats per setup: 2. Trajectory lengths per repeat: 400 ns + 100 ns. Previously equilibrated for: 100 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Langevin' at T = 303 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984); J. Chem. Phys. 103 10252 (1995)] with xy and z coupled separately at p = 1.0 bar with no surface tension. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Theory Comput. 9 3878 (2013)]. Van der Waals: Turned off between 1.0 nm and 1.5 nm. Constraints: Lengths of covalent bonds involving Hydrogens in lipids using SHAKE [J. Comput. Phys. 23 327 (1977)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: OHS Ollila et al. "NMRlipids IV: Headgroup & glycerol backbone structures, and cation binding in bilayers with PS lipids" in prep (2018).

opencc-by-4.0May 2019View details →

NMR data - Mechanism and regioselectivity of the anionic oxidative rearrangement of 1,3-diketones towards all-carbon quaternary carboxylates

NMR characterisation raw data for the publication: Mechanism and regioselectivity of the anionic oxidative rearrangement of 1,3-diketones towards all-carbon quaternary carboxylates

opencc-by-4.0Jun 2023View details →

Dataset for the publication: Elucidating the influence of intercalated anions in NiFe LDH on the electrocatalytic behavior of OER: a kinetic study

This contribution comprehends the dataset derived as basis of the publication on alkaline electrochemical oxygen evolution reaction using nickel iron layered double hydroxides (NiFe LDH) with different intercalated anions. In this related study, the dataset was used to analyse the impact of different intercalated anions on the governing reaction mechanism and rate determining step in the electrocatalytic surface mechanism. The dataset comprehends analysis of the three materals: (1) charging current density versus scan rate, (2) X-ray diffraction patterns, (3) polarization curves, (4) steady-state derived Tafel plots, (5) reaction order analysis, (6) impedance spectroscopy, (7) influence of stirring on polarization curves, (8) not iR corrected values for the activity curves, (9) EIS data and (10) Tafel plots obtained through three different methods.

edi44/100

Precipitation cations and anions for June, July and August from a wet/dry precipitation, University of Alaska Fairbanks Toolik Field Station, North Slope of Alaska (68 degrees 37' 42"N, 149 degrees 35' 46"W), Arctic LTER 1989 to 2003

Precipitation, collected from a wet/dry precipitation collector located near University of Alaska Fairbanks Toolik Field Station, North Slope of Alaska (68 degrees 37' 42"N, 149 degrees 35' 46"W) was sent out for standardized EPA rain water analysis. Nutrient chemistry was also run on a sub sample at the field station.

openOpenDec 2015View details →

opencc-by-4.0Sep 2024View details →

Datasets for 'Electron ptychography reveals a ferroelectricity dominated by anion displacements'

4D-STEM datasets for the multislice electron ptychographic reconstructions reported in the paper 'Electron ptychography reveals a ferroelectricity dominated by anion displacements' <a href="https://doi.org/10.48550/arXiv.2408.14795" target="_blank" rel="noopener">arXiv.2408.14795</a>. The reconstruction code based on the <a href="https://github.com/yijiang1/fold_slice" target="_blank" rel="noopener">fold_slice</a> package is also provided along with the data.

opencc-by-4.0Aug 2021View details →

Substituent-dependent absorption and fluorescence properties of perylene bisimide radical anions and dianions

Original spectroscopic data to report:  R. Renner et. al. Mater. Horiz., 2022, 9, 350–359; DOI: 10.1039/d1mh01019k Abstract: Perylene-3,4:9,10-bis(dicarboximides) (PBIs) rank among the most important functional dyes and organic semiconductors, but only recently have their radical anions and dianions attracted interest for a variety of applications. Here, we systematically elucidate the functional properties (redox, absorption, and emission) of five PBI anions and dianions bearing different bay-substituents attached to the chromophore core. Cyclic voltammetry measurements reveal the influence of the substituents ranging from electron-withdrawing cyano to electron-donating phenoxy groups on the oxidation and reduction potentials that relate to the HOMO and LUMO levels ranging from −7.07 eV to −6.05 eV and −5.01 eV to −4.05 eV, respectively. Spectroelectrochemical studies reveal a significant number of intense absorption bands in the NIR-spectral range (750–1400 nm) for the radical anions, whereas the dianionic species are characterized by similar spectra to those for the neutral dyes, however being bathochromically shifted and with increased molar extinction coefficients of approximately 100 000 M−1 cm−1. The increase of the transition dipole moment is up to 56% and accompanied by an almost cyanine-like red-shifted (by 300 nm) absorption spectrum for the most electron-poor tetracyanotetrachloro PBI. Whilst the outstanding fluorescence properties of the neutral PBIs are lost for the radical anions, an appreciable near-infrared (NIR) fluorescence with a quantum yield of up to 18% is revealed for the dianions by utilizing a custom-built flow-cell spectroelectrochemistry setup. Time-dependent density functional theory calculations help to assign the absorption bands to the respective electronic transitions.

opencc-by-4.0Jun 2022View details →

Supplementary Information for "G-type Halohydrin Dehalogenases Catalyze Ring Opening Reactions of Cyclic Epoxides with Diverse Anionic Nucleophiles"

This is the external Supplementary Information for our publication "G-type Halohydrin Dehalogenases Catalyze Ring Opening Reactions of Cyclic Epoxides with Diverse Anionic Nucleophiles". The .zip files contain the raw NMR data for all compounds as well as the protein structural data described in the manuscript.

opencc-by-4.0Aug 2022View details →

Supporting Information for "From Hofmeister to hydrotrope: Effect of anion hydrocarbon chain length on a polymer brush"

This deposition contains the data and analysis (Jupyter notebooks) detailed in “From Hofmeister to hydrotrope: Effect of anion hydrocarbon chain length on a polymer brush”. All Jupyter notebooks have also been converted into PDF files for ease of viewing. All data and code (notebooks) required to reproduce the analysis can be found within the “supporting_data_analysis.zip” archive. This archive contains four sub-directories: <ul> <li>Computional_data <ul> <li>Optimised geometry files (.xyz) for all short chain fatty acid (SCFA) anion-solvent and anion-NIPAM fragment structures.</li> <li>Summary of analysed data (“SAPT_computational_data.xlsx”) describing the different interaction energies between a SCFA anion-NIPAM fragment and anion-solvent: electrostatic, exchange, induction, dispersion and total interaction energy contributions.</li> </ul> </li> <li>Ellipsometry <ul> <li>Data directory containing all raw ellipsometry data.</li> <li>“refellips_Dry.ipynb” and “refellips_Spectroscopic_SL.ipynb” notebooks to reproduce the analysis of a dry (solid-air) and hydrated (solid-liquid) polymer brush, respectively. </li> <li>A spatial map of the polymer brush used for spectroscopic ellipsometry data analysis: “PNIPAM_brush_spatial_map.png”.</li> <li>“Ellipsometry_sigmoid_fitting.ipynb” notebook and “Water_data.csv” file for the demonstration of the extraction of a thermotransition temperature from an ellipsometry dataset. Relevant plotting tools can be found in the <a href="https://github.com/refnx/refellips">refellips repo</a>.</li> </ul> </li> <li>Neutron_reflectometry <ul> <li>Data directory containing all relevant reduced reflectivity profiles from the Platypus reflectometry at ANSTO.</li> <li>“refnx_dry.ipynb”, “refnx_D2O.ipynb” and “refnx_SCFA_electrolytes.ipynb notebooks required to reproduce the analysis pertaining to a dry, polymer brush and a brush exposed to pure D2O and various SCFA electrolytes, respectively.</li> <li>Additional code required to model the hydrated polymer brush and various plotting tools can be in the <a href="https://github.com/igresh/refnxtoolbox">refnxtoolbox repo</a>.</li> </ul> </li> <li>QCMD_data <ul> <li>Data directory containing all processed QCM-D data (.csv)</li> </ul> </li> </ul>

opencc-by-4.0Jun 2024View details →

Appendix A. Supplementary material for: Water-like thermal conductivity of ionanofluids containing high aspect ratio multi-walled carbon nanotubes and 1-ethyl-3-methylimidazolium-based ionic liquids with cyano-functionalized anions

Experimental data in numerical form for INFs composed of CNTs and [Emim]-based ILs with cyano-functionalized anions: density (Table S1), viscosity (Tables S2–S5), thermal conductivity (Tables S6, S7), and ANOVA analysis (Table S8).

opencc-by-4.0Sep 2018View details →

Data for "The role of H2SO4-NH3 anion clusters in ion-induced aerosol nucleation mechanisms in the boreal forest"

This is the dataset that has been analyzed for "The role of H2SO4-NH3 anion clusters in ion-induced aerosol nucleation mechanisms in the boreal forest". Please contact the author (chao.yan@helsinki.fi) for more details.

opencc-by-4.0Sep 2019View details →

Identification of novel genes involved in phosphate accumulation in Lotus japonicus through Genome Wide Association mapping of root system architecture and anion content

130 Lotus japonicus accessions were used. The names and accession numbers are listed in S6 Table. Seeds were scarified with sandpaper and then sterilized 14 minutes in 0.05% sodium hypochlorite. Subsequently, seeds were rinsed and washed 5 times in sterile distilled water. For the germination, seeds were positioned in imbibed filter paper, in sterile Petri dishes, and wrapped in aluminium foil. After 3 days at 21°C, young seedling were transferred to square plates (12 x 12 cm) containing growth medium. Both media used in this study were based on Long-Ashton solution (with two levels of phosphate concentration -20 or 750 μM, LP or HP, respectively) with 0.8% MES buffer (Duchefa Biochemie, Haarlem, The Netherlands), 0.8% agarose (to minimize phosphate contamination), and adjusted to pH 5.7 with 1M KOH. After adding the medium, plates were dried, closed, overnight in a sterile laminar flow hood. Two accessions, with four replicates per each accession, were placed on each plate. Each plate was replicated, with mirrored position of each accession to minimize any positional growth effects. Plates were placed vertically, and plants grown under long-day conditions (21°C, 16 h light/8 h dark cycle) with white light bulbs emitting 50 μmol/m 2 /s and roots were exposed to light. Every day at the same time, the racks were transported to the image acquisition room where images of each plate were acquired with eight Epson V600 CCD flatbed color image scanners (Seiko Epson) and then immediately returned to the growth chamber.