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25 results for “Acetone”
Raw Data for the Article "Cyclopentadienone triisocyanide iron complexes: general synthesis and crystal structures of tris(2,6-dimethylphenyl isocyanide)(η4-tetraphenylcyclopentadienone)iron and tris(naphthalen-2-yl isocyanide)(η4-tetraphenylcyclopentadienone)iron acetone hemisolvate"
<p>This data set contains the raw data (NMR, HRMS, Elemental analysis) for the article "Cyclo­penta­dienone triisocyanide iron complexes: general synthesis and crystal structures of tris­­(2,6-di­methyl­phenyl isocyanide)(η<sup>4</sup>-tetra­phenyl­cyclo­penta­dienone)iron and tris­­(naphthalen-2-yl iso­cyanide)(η<sup>4</sup>-tetra­phenyl­cyclo­penta­dienone)iron acetone hemisolvate" published in <em>Acta Crystallographica Section E: Crystallographic Communications</em>, DOI:</p> <p><a href="https://doi.org/10.1107/S205698902300498X">https://doi.org/10.1107/S205698902300498X</a></p>
Raw Data to "Prediction of acid pKa values in the solvent acetone based on COSMO-RS"
<p>This data is a supplement to the publication entitled "Prediction of Acid pKa Values in the Solvent Acetone based on COSMO-RS" in the Journal of Computational Chemistry (DOI:10.1002/jcc.26864). The data includes initial starting structures as inputs for conformer searches using COSMOconf (versions 2020 and 2021) in combination with TURBOMOLE (version 7.3). The corresponding output files serve as inputs for the calculation of Gibbs free energies using COSMO-RS as provided by COSMOtherm.</p> <p>Additional information on the file structure is given in the README file.</p>
Dataset for the publication: Metallic Impurities in Electrolysis: Catalytic Effect of Pb Traces in Reductive Amination and Acetone Reduction
<p>This dataset contains the experimental data of the publication "Metallic Impurities in Electrolysis: Catalytic Effect of Pb Traces in Reductive Amination and Acetone Reduction" that is published in Angewandte Chemie International Edition. </p>
Effect of acetone on the tensile properties of single flax fibres
<p>The single fibre tensile test data showing the effect of acetone on flax fibres.</p> <p>This document shows the effect of acetone on the tensile properties of single flax fibres. Acetone can be used to extract lipophilic from natural fibre surfaces and as a solvent for surface modification of fibres. For instance, the cellulose acetate/acetone solution can be used for interfacial toughening of flax-epoxy composites:<br> https://doi.org/10.1016/j.compositesa.2021.106628</p> <p>However, it is essential to minimise the dip-coating time of the fabrics in acetone, to e.g., 5 seconds. The main reason is to avoid excessive hemicellulose and pectin extraction from fibres that act as a matrix and binder within the flax fibre microstructure.</p> <p>This document is provided as complementary data to the previously published article in the Journal of Composites Part A (published by Elsevier) by Javanshour et al. (Tampere University, Finland) and funded by FibreNet MSCA-ITN (European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 764713-FibreNet):<br> https://doi.org/10.1016/j.compositesa.2021.106628</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>
Supplementary dataset and tables for "Carbon-negative production of acetone and isopropanol by gas fermentation at industrial pilot scale"
<p><strong>Supplementary dataset and tables for "Carbon-negative production of acetone and isopropanol by gas fermentation at industrial pilot scale"</strong></p> <p><strong>Supplementary Dataset and Tables</strong> listing identified acetone biosynthesis genes from mining of the DJ collection and gene and part sequences used for combinatorial library and cell-free prototyping (<strong>Supplementary Tab. 1</strong>), combinatorial library combinations and results (<strong>Supplementary Tab. 2</strong>), gene KO predictions (<strong>Supplementary Tab. 3</strong>), cell-free prototyping combinations and results (<strong>Supplementary Tab. 4</strong>), proteomics results for wild-type strain plus acetone biosynthesis plasmid (<strong>Supplementary Tab. 5</strong>), proteomics results for strain Δ<em>0553</em> plus select combinatorial library plasmids (<strong>Supplementary Tab. 6</strong>), Genbank accession numbers for 272 genomes (<strong>Supplementary Tab. 7</strong>). sequences of oligonucleotides (<strong>Supplementary Tab. 8</strong>) and emission factors used to calculate the GHG emissions of acetone (<strong>Supplementary Tab. 9</strong>) and IPA (<strong>Supplementary Tab. 10</strong>) in LCA.</p>
Open data for publication Reconstruction of Ice Surface upon Acetone Adsorption: An in-situ ATR-IR Modulation Excitation Spectroscopy Study
<p>Original data for publication "Reconstruction of Ice Surface upon Acetone Adsorption: An in-situ ATR-IR Modulation Excitation Spectroscopy Study". Original data used for the Figures.</p>
"Towards skin-acetone monitors with selective sensitivity: dynamics of PANI-CA films" Raw Videos
<p>These are the original, unedited videos from which all data in the paper "Towards skin-acetone monitors with selective sensitivity: dynamics of PANI-CA films" was extracted by image analysis. This paper was published in <em>PLOS One</em>.</p>
Characterization of a Portable Solid-State Breath Acetone Testing Device for Real-Time Ketosis Status
ClinicalTrials.gov study NCT04130724. IPD Sharing: UNDECIDED. Countries: 1. Publications: 9.
Surface seawater concentration of acetone: monthly climatology
Acetone is one of the most abundant oxygenated volatile organic compounds (VOCs) in the atmosphere. The oceans impose a strong control on atmospheric acetone, yet the oceanic fluxes of acetone remain poorly constrained. The air-sea exchange of acetone is largely controlled by the surface seawater concentration of acetone. This dataset consists of the surface seawater concentration of acetone, predicted by an observationally trained machine-learning algorithm (random forest). The observationally trained machine-learning algorithm is discussed in Wang et al. (2019). The training dataset includes ship-borne observations from a number of previous studies: Yang et al. (2014a); Yang et al. (2014b); Dixon et al. (2014); Beale et al. (2013); Kameyama et al. (2010); Hudson et al. (2007); Marandino et al. (2005); Marandino et al. (Knorr06). This dataset is in 0.9*1.25 (degree*degree) horizontal resolution (finite volume), and can be used to calculate the bi-directional air-sea exchange of acetone.
Organic pesticide database with 716 molecules analyzed with chemical ionization mass spectrometry. Reagent ions: bromide, protonated acetone, hydronium ion, dioxide.
<p>The dataset joins the measurements output of two standard mixtures from GALAB Laboratories, containing 404 and 312 pesticides. The measurements were conducted at Karsa Oy with a thermal desorption multi-scheme chemical ionization inlet operating at atmospheric pressure, coupled to a linear trap quadrupole orbitrap mass spectrometer.</p> <p>The dataset contains:</p> <ul> <li>name of the compound</li> <li>CAS identifier</li> <li>SMILES</li> <li>signal of the compound with a sample analyzed at a specific concentration and with a specific ionization method.</li> </ul> <p>Reagent ions:</p> <ul> <li>bromide</li> <li>protonated acetone</li> <li>hydronium ion</li> <li>dioxide</li> </ul> <p>Sample concentrations:</p> <ul> <li>10 pg/µl</li> <li>20 pg/µl</li> <li>100 pg/µl</li> <li>1 ng/µl</li> <li>2,5 ng/µl</li> </ul> <p> </p> <p>The dataset has been analysed in the publications:</p> <ul> <li>Bortolussi, F., Sandström, H., Partovi, F., Mikkilä, J., Rinke, P., and Rissanen, M.: Technical note: Towards atmospheric compound identification in chemical ionization mass spectrometry with pesticide standards and machine learning, Atmos. Chem. Phys., 25, 685–704, https://doi.org/10.5194/acp-25-685-2025, 2025.</li> </ul>
Influence of reaction parameters on the catalytic upgrading of an acetone, butanol and ethanol (ABE) mixture: exploring new routes for modern biorefineries
<p>Here we present a comprehensive study on the effect of reaction parameters on the upgrade of an acetone, butanol and ethanol mixture – key molecules and platform products of great interest within the chemical sector. Using a selected high performing catalyst, Fe/MgO-Al<sub>2</sub>O<sub>3</sub>, the variation of temperature, reaction time, catalytic loading and reactant molar ratio have been examined in this reaction. This work is aiming to not only optimise the reaction conditions previously used, but to step towards using less energy, time and material by testing those conditions and analysing the sufficiency of the results. Herein we demonstrate that this reaction is favored at higher temperatures and longer reaction time. Also, we observe that increasing the catalyst loading had a positive effect on the product yields, while reactant ratios have shown to produce varied results due to the role of each reactant in the complex reaction network. In line with the aim of reducing energy and costs, this work showcases that the products from the upgrading route have significantly higher market value than the reactants, highlighting this process represents an appealing route to be implemented in modern biorefineries.</p>
Assessing acetone for the GISS ModelE2.1 Earth system model
<p>The simulated three-dimensional distributions of acetone from each simulation described in the paper (Baseline, sensitivity simulations in Table 1, and Nudged_ATom) are available in the zip files below, grouped by simulation:</p> <p>Each zip file contains a series of netCDF format files with filenames: {month}_5yrAvg_Acetone_{simulation}.nc, for example, <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__JUN-5F5yrAvg-5FAcetone-5FChem-5FPar2.0.nc&d=DwMFaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=AW5CBwXzwRZfFpcXrchhGJYviihO8BJyAZekNlH15N4&m=tMBMWYi2ngTehrdwTk8qd9ZLcw3W5QqDEOLFI-OsoUHkrSSiiBk6fUbSw2OBQdRa&s=Yeqlp_vtfNOpWQcBGoIeiEDlbA_pc1JwfYT8ghUFVgA&e=">JUN_5yrAvg_Acetone_Chem_Par2.0.nc</a>, where each file is a climatological average over 5 years of repeated forcing conditions.</p> <p>The exception is the transient-forcing simulation "Nudged_ATom", which contains single-month averages of acetone from JUL 2016 through MAY 2018, to cover the ATom observational period. The file names for that simulation are of the form: {month}_{year}_Acetone_Nudged_ATom.nc. Acetone is in ppbv units and given on the model's native grid and vertical levels. These are hybrid sigma levels, but nominal pressure middles and edges are given in the plm and ple variables, respectively, and the grid box surface areas are also provided.</p> <p> </p> <p>GISS_MODELE_Acetone_Work.tar.gz contains:</p> <p>GISS_MODELE_Acetone_Work/ = the GISS ModelE directory used to perform simulations. With model codes in model/ and run instructions (called “rundecks”) in decks/. That decks directory also contains each simulation’s pre-compiled executable.</p> <p>The mapping of paper simulation name to the rundeck is as follows:</p> <table> <tbody> <tr> <td> <p>Paper Simulation Name</p> </td> <td> <p>ModelE “rundeck”</p> </td> </tr> <tr> <td> <p>Baseline</p> </td> <td> <p>E3acetOn3g.R</p> </td> </tr> <tr> <td> <p>Nudged_ATom</p> </td> <td> <p>E3acetOn3g_tranAtom.R</p> </td> </tr> <tr> <td> <p>Chem_Par2.0</p> </td> <td> <p>E3acetOn3g_ParDbl.R</p> </td> </tr> <tr> <td> <p>Chem_Terp0</p> </td> <td> <p>E3acetOn3g_Terp0.R</p> </td> </tr> <tr> <td> <p>Chem_Par0.5</p> </td> <td> <p>E3acetOn3g_ParHalf.R</p> </td> </tr> <tr> <td> <p>Dep_f<sub>0</sub>0</p> </td> <td> <p>E3acetOn3g_f00.R</p> </td> </tr> <tr> <td> <p>Ocn_2.0</p> </td> <td> <p>E3acetOn3g_Ocn30.R</p> </td> </tr> <tr> <td> <p>Veg_0.7</p> </td> <td> <p>E3acetOn3g_Meg07.R</p> </td> </tr> <tr> <td> <p>Chem_Cl0</p> </td> <td> <p>E3acetOn3i.R</p> </td> </tr> <tr> <td> <p>BB_2.0</p> </td> <td> <p>E3acetOn3g_bbDbl.R</p> </td> </tr> </tbody> </table> <p> </p> <p>INPUT_FILES.tar.gz contains: the modelE chemistry input instruction tables referenced in the (*.R) rundecks. </p> <p> </p> <p>SCRIPTS.tar.gz contains:</p> <p>SCRIPTS/extract_and_convert.ksh = used to extract model output to provide in the zip files in this archive.</p> <p>SCRIPTS/PLOTTING/ = python programs used to make the paper figures</p> <p> </p> <p>MODELE_RAW_OUTPUT_VARIABLES.tar.gz contains: the modelE output files used as input to the plotting/analysis programs.</p>
Competition of Acetone Reduction and Hydrogen Evolution on Pt Single Crystal Electrodes in Absence and Presence of the Ionic Liquid [C2C1Im][OTf]
<p>Raw and treated data</p>
Influence of reaction parameters on the catalytic upgrading of an acetone, butanol and ethanol (ABE) mixture: exploring new routes for modern biorefineries
Open the record for dataset details and reuse information.
RNA sequencing of mouse epidermis and papillomas treated with 20% camphor white oil or acetone vehicle
GEO Series GSE117557. Mus musculus. 12 samples. Type: Expression profiling by high throughput sequencing.
Small RNA next generation sequencing of mice skin biopsies from acetone-treated healthy skins and DMBA/PMA-treated hyperplastic skins, papillomas and cutaneous Squamous Cell Carcinomas
GEO Series GSE52299. Mus musculus. 20 samples. Type: Non-coding RNA profiling by high throughput sequencing.
The development of unlike induced association-site models to study the phase behaviour of aqueous mixtures comprising acetone, alkanes and alkyl carboxylic acids with the SAFT-g Mie group contribution methodology
<p>All computational data presented in the figures.</p>
Activity Trends for the Selective Oxidation of 2-Propanol to Acetone on Noble Metal Electrodes in Alkaline Electrolyte
<p>Activity Trends for the Selective Oxidation of 2-Propanol to Acetone on Noble Metal Electrodes in Alkaline Electrolyte</p> <p>Cite this: ACS Catal. 2023, 13, 22, 14562–14569<br>Publication Date:October 30, 2023<br>https://doi.org/10.1021/acscatal.3c03423<br>Copyright © 2023 American Chemical Society</p> <p>Fuel cells based on 2-propanol can be used to produce electricity utilizing the hydrogen stored in liquid organic hydrogen carriers. While the focus has previously been on acidic media, where only platinum-based electrodes are active, we explore here the oxidation of 2-propanol in alkaline solutions on different noble metal electrodes. Using experimental and computational methods, we find that the reaction is selective to acetone, whereas C–C bond breaking and the formation of adsorbed CO do not take place. The onset potential increases along the series Rh < Pt < Pd < Au, a trend that correlates with the adsorption energy of acetone on the respective surfaces. The oxidation rate decays under potentiostatic conditions due to the progressive accumulation of acetone at the surface. At high overpotentials, the reaction is limited by oxide formation. Given that alkaline systems are not restricted to exclusively platinum-based electrodes, a broader range of materials may be found that act as anodes for efficient 2-propanol fuel cells.</p>
Non Invasive Breath Based Acetone-meter- Easy Check
ClinicalTrials.gov study NCT01530347. IPD Sharing: Not stated. Countries: 1. Publications: 0.
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