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194 results for “solvent”
BigSolDB: solubility dataset of substances in organic solvents and water in a wide range of temperatures
<h1>BigSolDB 2.0. is available here: <a href="https://zenodo.org/records/15094979">https://zenodo.org/records/15094979</a></h1> <h1><strong>If you use this dataset, please cite our paper</strong>: <a href="https://doi.org/10.1038/s41597-025-05559-8">https://doi.org/10.1038/s41597-025-05559-8</a></h1> <p>BigSolDB contains 54273 solubility values, 830 unique molecules and 138 individual solvents in the temperature range from 243.15 to 403.15K at atmospheric pressure. </p> <p>The 6 columns of this dataset are explained as follows:</p> <ol> <li>SMILES — SMILES representation of a dissolved compound</li> <li>T,K — Temperature in Kelvin</li> <li>Solubility — Experimental solubility value (mole fraction)</li> <li>Solvent — Name of the solvent</li> <li>SMILES_Solvent — SMILES of the solvent</li> <li>Source — a data source for given values</li> </ol>
Data for: Solvent effects in hyperpolarization of 15N nuclei in [15N3]metronidazole and [15N3]nimorazole antibiotics via SABRE-SHEATH
<p>Raw 15N and 1H NMR spectra for the article which is under revision at the time posting this dataset.</p> <p>These results are also available as preprint at https://doi.org/10.26434/chemrxiv-2024-6pg8b</p> <p>15N NMR spectra were acquired using SpinSolve Expert Software (Magritek)</p> <p>1H NMR spectra were acquired using TopSpin (Bruker)</p>
FTIR Microscopy for Direct Observation of Conformational Changes on Immobilized ω-Transaminase: Effect of Water Activity and Organic Solvent on Biocatalyst Performance
<p>Enzyme immobilization is a key strategy to expand the scope of enzyme applications and to enable the recycling of biocatalysts, resulting in greener and more cost-efficient processes. The full exploitation of the technology advantages is strictly connected to the optimal selection of the carriers and the rational development of the immobilization protocol. The present study achieved such objectives by investigating the activity of a ω-transaminase in organic solvent (toluene) upon immobilization on commercially controlled porosity glass carriers (EziG™) with diverse porosity and surface functionalization. In addition to more conventional wet-chemistry approaches and confocal microscopy, infrared microspectroscopy and imaging were exploited to highlight the enzyme distribution in a label-free manner and provide details on the immobilized enzyme's conformation with respect to the native form. Contrary to what could be expected, the highest activity of the enzyme in organic solvent was achieved for the immobilization protocol on the most hydrophilic support that more severely affects the enzyme secondary structure, promoting a beta-sheet rich folding. Experimental data show that values of water activity above 0.90 in the reaction system had a positive effect on the efficiency of the transaminase reaction. The present study represents the first example of rational development of immobilization protocols relying on direct observation of the enzyme conformation upon immobilization, shedding light on the mutual interaction between the diverse process parameters and the carrier properties.</p>
Figure 1. Standard curve for gallic acid y in Effect of extraction solvent system on the antimicrobial, antioxidant and total polyphenol content of the bark of Pistacia chinensis
Figure 1. Standard curve for gallic acid y = absorbance, x = concentration of Gallic Acid, R2 = correlation coefficient.
Fig. 2 in Whole body solvent soak gives representative venom alkaloid profile from Solenopsis invicta (Hymenoptera: Formicidae) workers
Fig. 2. Gas chromatograms of hexane extracts obtained from Solenopsis invicta workers by different extraction methods. Capillary milking, gland dissection, and body without gland represent chromatograms from the sequential extraction of the same individual ants; whole body represents the chromatogram from whole body solvent-soaking extracts of 20 intact workers.
Fig. 1 in Whole body solvent soak gives representative venom alkaloid profile from Solenopsis invicta (Hymenoptera: Formicidae) workers
Fig. 1. Total ion chromatogram of whole body solvent-soaking extract of 20 intact Solenopsis invicta workers in hexane.
Supporting Data for "Proton transfer in nonpolar solvents: an approach to generate electrolytes in aprotic media" (Phys. Chem. Chem. Phys., doi:10.1039/c8cp02349b)
<p>Conductivity data for all cation-anion pairs [units given in the header for each column].</p> <p>Small-angle neutron scattering (SANS) data (Q [1/Å], I(Q) [SAXS - arbitrary, SANS - 1/cm], error I(Q) [same units]) of PLMA48 as a 2 wt % solution in n-dodecande-d26.</p>
Microfluidic solvent extraction of poly(vinyl alcohol) droplets: effect of polymer structure on particle and capsule formation
<p>Raw data from the majority of figures of our 2018 Soft Matter Paper:</p> <p>Selected datasets from figures are excluded, owing to them being transformations of the raw data provided in the same figure.</p> <p> </p>
Examining Solvent Effects on the Ultrafast Dynamics of Catechol
<p>The underlying data for the paper "Examining Solvent Effects on the Ultrafast Dynamics of Catechol". This includes geometry optimizations and frequency calculations of catechol in implicit acetonitrile solvent, in an explicit solvent shell, and with two solvent molecules strategically placed. Further to this, it also contains calculated S0 and S1 energies of catechol with varied COH bond angles.</p> <p>Also included is TEAS data for catechol in acetonitrile at 5 mM and 75 mM concentrations, at pump wavelength 267 nm. All results are in delta mOD, all timescales are in ps, and all wavelengths are in nm. The scans labelled "short_scan" only have 4 time delays whereas those labelled "large_scan" contained enough to assemble a kinetic trace. The large scans only include data averaged around 450 nm probe wavelength. The scan labelled "normalised" represents six individual sets of scans spliced together and normalised via consecutive peaks. For more information on this see main body of work. </p>
Dataset From: Surfactant mediated particle aggregation in nonpolar solvents
<p>The dataset for the publication "Surfactant mediated particle aggregation in nonpolar solvents". DOI: 10.1039/c9cp01985e</p> <p>Files containing data have .TXT extension and are in text format.</p>
Raw data for High-speed shear mixing: a versatile energy-efficient ultra-fast strategy for solvent-free amine-functionalised solid CO2 adsorbents for direct air capture
<p><strong>Specification of affiliations:</strong></p> <ul> <li>Pavol Suly - Centre of Polymer Systems</li> <li>Barbora Hanulikova - Centre of Polymer Systems</li> <li>Abdulkadir Bozarslan - Centre of Polymer Systems</li> <li>Milan Masar - Centre of Polymer Systems</li> <li>Michal Urbanek - Centre of Polymer Systems</li> <li>Eva Domincova Bergerova - Centre of Polymer Systems</li> <li>Michal Machovsky - Centre of Polymer Systems</li> <li>Ivo Kuritka - Centre of Polymer Systems</li> </ul> <p> </p> <p>Raw data for the research paper. Information on the data collection are described in the manuscript. </p>
Fate of organic solvent-soluble extractives and arabinogalactan during brown rot degradation of Siberian larch heartwood
<p>This dataset contains measurement data from the following publication: Belt, T.; Harju, A.; Venäläinen, M.; Kilpeläinen, P. (2024) Fate of organic solvent-soluble extractives and arabinogalactan during brown rot degradation of Siberian larch heartwood. European Journal of Wood and Wood Products. DOI: 10.1007/s00107-024-02146-3. The data consist of mass loss and extractive content data for samples derived from two different decay tests. The decay tests and measurement procedures are described in brief below; further details can be found in the publication.</p> <p>Decay test 1 was a stacked-sample test. Sample blocks were prepared from fresh Siberian larch heartwood and Scots pine sapwood. The decay test was conducted in test tubes over nutrient agar inoculated with <em>Coniophora puteana</em> or <em>Rhodonia placenta</em>. Each tube (N =5) received 7 heartwood or sapwood blocks stacked on top of each other (sample positions 1-7 from top to bottom). After decay, the mass losses of all larch heartwood and pine sapwood samples were measured. The decayed larch heartwood samples were individually ground to powder and extracted with methanol to obtain organic solvent-soluble extractives and with cold water to obtain arabinogalactan.</p> <p>Decay test 2 was a time-series test. Increment cores were obtained from 5 Siberian larch trees, with 8 cores obtained from each tree. Core pieces were cut from outer heartwood and split lengthwise to produce two halves: one half for the decay test and the other to act as an undecayed extractive content control. The decay test was conducted on petri dishes containing nutrient agar inoculated with <em>C. puteana</em> or <em>R. placenta</em>. One core half from each tree exposed to <em>C. puteana</em> and one exposed to <em>R. placenta</em> were removed from the decay test after 10, 20, 27 and 36 days of incubation. After decay, the mass losses of all decay test core halves were measured. The decay test and control core halves were individually ground to powder and extracted with methanol to obtain organic solvent-soluble extractives and with cold water to obtain arabinogalactan.</p> <p>Organic solvent-soluble extractives in the methanol extracts were analysed by GC-MS after trimethyl silylation of the extracts. A total of 13 extractive compounds were identified and quantified in the extracts: 5 fatty acids (palmitic, linolenic, linoleic, oleic, and stearic acid), 6 resin acids (isopimaric, pimaric, palustric, dehydroabietic, abietic, and neoabietic acid), and 2 flavonoids (dihydrokaempferol and taxifolin). Arabinogalactan in the cold water extract was analysed by GC-FID after acid methanolysis. Arabinogalactan was determined as the sum of arabinose and galactose obtained by methanolysis.</p> <p>The “Decay test 1.csv”-file gives the sample identifiers (ID, sample type, test fungus, tube number, sample position), and mass losses of the larch heartwood and pine sapwood samples, and the extractive contents of the larch heartwood samples. Extractive content data are given for all fatty acids, resin acids, and flavonoids quantified in the methanol extracts, and for arabinose and galactose quantified in the cold water extracts. Extractive contents are given on a decayed wood basis (mg/g decayed wood).</p> <p>The “Decay test 2.csv”-file gives the sample identifiers (ID, sample type, test fungus, tree number, core number, decay test time), mass losses, and extractive contents of the decayed and control larch heartwood core halves. Extractive content data are given for all fatty acids, resin acids, and flavonoids quantified in the methanol extracts, and for arabinose and galactose quantified in the cold water extracts. Extractive contents are given on a decayed wood basis (mg/g decayed wood).</p>
Data set: Modeling of Electron-Transfer Kinetics in Magnesium Electrolytes: Influence of the Solvent on the Battery Performance
<p>Dataset of the continuum simulations generated and used within the paper "<span>Modeling of Electron-Transfer Kinetics in Magnesium Electrolytes: Influence of the Solvent on the Battery Performance</span>", published in ChemSusChem (<span>2021</span><span>, </span><span>14 (21)</span><span>, 4820-4835, DOI: <span>10.1002/cssc.202101498</span></span>).</p> <p><span>The performance of rechargeable magnesium batteries is strongly dependent on the choice of electrolyte. The desolvation of multivalent cations usually goes along with high energy barriers, which can have a crucial impact on the plating reaction. This can lead to significantly higher overpotentials for magnesium deposition compared to magnesium dissolution. In this work we combine experimental measurements with DFT calculations and continuum modeling to analyze magnesium deposition in various solvents. Jointly, these methods provide a better understanding of the electrode reactions and especially the magnesium deposition mechanism. Thereby, a kinetic model for electrochemical reactions at metal electrodes is developed, which explicitly couples desolvation to electron transfer and, furthermore, qualitatively takes into account effects of the electrochemical double layer. The influence of different solvents on the battery performance is studied for<br>the state-of-the-art magnesium tetrakis(hexafluoroisopropyloxy)borate electrolyte salt. It becomes apparent that not necessarily a whole solvent molecule must be stripped from the</span> <span>solvated magnesium cation before the first reduction step can take place. For magnesium reduction it seems to be sufficient to have one coordination site available, so that the magnesium cation is able to get closer to the electrode surface. Thereby, the initial desolvation of the magnesium cation determines the deposition reaction for mono-, tri- and tetraglyme, whereas the influence of the desolvation on the plating reaction is minor for diglyme and<br>tetrahydrofuran. Overall, we can give a clear recommendation for diglyme to be applied as solvent in magnesium electrolytes</span>.<br><br></p>
Supplemental material for "Computational study of the dissolution of cellulose into single chains: the role of the solvent and agitation"
<p>Input-scripts and data-files from the Cellulose article "Computational study of the dissolution of cellulose into single chains: the role of the solvent and agitation" by Bering, E., Torstensen, J., Lervik, A., Wijn, A. S.</p> <p># Content</p> <p>The folder "glycamstructures" contains the output from GLYCAM carbohydrate builder with force-field parameters, coordinates and topology of a single chain of cellulose composed of 4 cellobiose units.</p> <p>The folder "intermol" contains the output from the software Intermol were the content of "glycamstructures" is translated into the lingo of LAMMPS.</p> <p>The folder "packmol" contains input files for the software Packmol, which was used for creating coordinate-files for solvated systems of cellulose with water and cellulose with the solvent mixture. (The bash-script clean.sh fixes the formatting of the .xyz-files such that LAMMPS can read it.)</p> <p>The folder "36bundle" contains input files for creating the initial configuration of the bundle with 36 chains in a maze configuration, namely 36bundle.sh reads 1chain.xyz to make the coordinate file 36bundle.xyz. Further, nvt00.in is the initial LAMMPS script for slowly starting up this system with the NVT-ensemble, which reads system information from the LAMMPS-datafile chain.36bundle, cellulose parameters from the LAMMPS-datafile data.cellulose_nohybrid and coordinates from 36bundle.xyz. nvt01.in and nvt02.in continues sequentially, resulting in the configuration stored in the LAMMPS data-file chain.nvt02.</p> <p>The folder "36bundle_mix" continues from 36bundle by first adding the solvent mixture with coordinates from Packmol in the file 36bm.xyz and slowly starting up in the NVT-ensemble with nvt00.in, with force-field parameters in data.cellulose.in, data.water_spce.in, data.naoh.in and data.urea.in, with charges and connectivity of the solvent molecules in the files water_spce.txt, naoh.txt and urea.txt. The LAMMPS script npt00.in continues with the NPT-ensemble, which is continued with npt01.in etc., resulting in the configuration stored in the LAMMPS data-file chain.npt06. These systems can be continued with length- or force-controlled oscillatory stretching/compression with osc_length.in and osc_force.in respectively, which was used to make the configurations stored in the LAMMPS data-files chain.osc_length4 and chain.osc_force4.</p> <p>Similarly, the folder "36bundle_water" continues from 36bundle by first adding the water with coordinates from Packmol in the file 36bw.xyz and slowly starting up in the NVT-ensemble with nvt00.in, with force-field parameters in data.cellulose.in and data.water_spce.in, with charges and connectivity of the water molecules in the file water_spce.txt. Again, these systems can be continued with length- or force-controlled oscillatory stretching/compression with osc_length.in and osc_force.in respectively, which was used to make the configurations stored in the LAMMPS data-files chain.osc_length4 and chain.osc_force4.</p>
Data for Hydration in Deep Eutectic Solvents Induces Non-monotonic Changes in the Conformation and Stability of Proteins
<p>This dataset contains the full set of data related to the publication "Hydration in Deep Eutectic Solvents Induces Non-monotonic Changes in the Conformation and Stability of Proteins", published in the Journal of the American Chemical Society 2022, 144 (51), 23657-23667; doi: 10.1021/jacs.2c11190. Full details on data treatment and logging are included in the file "DataLogging.pdf". All data use ASCII encoding in delimited .txt files.</p>
QM and COSMO-RS calculation results and experimental data for: Computing kinetic solvent effects and liquid phase rate constants using quantum chemistry and COSMO-RS methods
<p>This dataset contains the calculation results and the experimental data compiled from literature for the manuscript "Computing kinetic solvent effects and liquid phase rate constants using quantum chemistry and COSMO-RS methods". Citations should refer directly to the manuscript (Chung, Y.; Green, W. H. Computing kinetic solvent effects and liquid phase rate constants using quantum chemistry and COSMO-RS methods. <em>J. Phys. Chem. A</em> <strong>2023</strong>, 127, 27, 5637–5651. doi: <a href="https://doi.org/10.1021/acs.jpca.3c01825">10.1021/acs.jpca.3c01825</a>).This includes:</p> <ul> <li>expt_data_collected.xlsx: Experimental rate constants of various liquid phase reactions collected from various sources</li> <li>For each levels of theory used for gas-phase quantum chemical calculations and COSMO-RS calculations: <ul> <li>Gas-phase quantum chemical calculation results (output log files) and computed gas phase rate constants</li> <li>COSMO-RS calculation results and computed solvation free energies</li> <li>Predicted liquid phase rate constants and relative rate constants </li> </ul> </li> </ul> <p> </p>
Raw Data to "Computational Investigation of Explicit Solvent Effects and Specific Interactions of Hydroxypyrene Photoacids in Acetone, DMSO, and Water"
<p>This data is a supplement to the publication entitled "Computational Investigation of Explicit Solvent Effects and Specific Interactions of Hydroxypyrene Photoacids in Acetone, DMSO, and Water" in <em>Physical Chemistry Chemical Physics</em> (DOI: 10.1039/D3CP00800B). It contains the structures (as '.xyz' files) and HF/DFT energies from the quantum chemical (QC) calculations using TURBOMOLE (version 7.6).</p> <p>Additional information on the file structure is given in the README file.</p>
Supplements for "Solvent Accessibility Promotes Rotamer Errors During Protein Modelling with Major Side-Chain Prediction Programs"
<p><strong>Supplements for "Solvent Accessibility Promotes Rotamer Errors During Protein Modelling with Major Side-Chain Prediction Programs"</strong></p> <p>This supplement includes the following files:</p> <ul> <li>Main_v02.R --- Script in R language to process files (in "PDBs.zip") and produce the dataset ("Dataset_v02.csv")</li> <li>PDBs.zip --- PDB files include filtered structures processed by three programs</li> <li>Dataset_v02.csv --- final filtered version of dataset produced in R language (by "Main_v02.R"). </li> <li>Dataset key.txt --- key to column names in Dataset_v02.csv </li> </ul> <p>The article featuring this dataset is published in:</p> <p>Journal: Journal of Chemical Information and Modeling<br>Title: "Solvent Accessibility Promotes Rotamer Errors During Protein Modelling with Major Side-Chain Prediction Programs"<br>Author(s): Hameduh, Tareq; Mokry, Michal ; Miller, Andrew ; Heger, Zbynek; Haddad, Yazan</p> <p><a href="https://emea01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fpubs.acs.org%2Fdoi%2F10.1021%2Facs.jcim.3c00134&data=05%7C01%7C%7C4876a5c33e5f4bd8daf008db7e55a28d%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638242678496577396%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=NE%2F0dYvc4m5%2B8T0YQtqxY21yk1pA9ZpiADqzx3vEJ4Q%3D&reserved=0">https://pubs.acs.org/doi/10.1021/acs.jcim.3c00134</a></p> <p> </p>
Mapping Catalyst–Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions
<p>Selectivity and activity maps can be used to predict and rationalize reaction outcomes based on catalyst and solvent choice. Here, there utility is demonstrated by examining competing carboamination/cyclopropanation reactions catalyzed by Group 9 catalysts featuring cyclopentadienyl ligands, which reveals an interesting energetic interplay involving the role of the solvent and of the catalyst.</p>
Solvent‑activated 3D‑printed electrodes and their electroanalytical potential
<p>Dataset including: electrochemical data, SEM data, surface tension, .stl for the labware design. </p>
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DANDI Archive for NWB datasets
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International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.