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66 results for “fluorine”
S111 | PMTPFAS | Fluorine-containing Compounds in PMT Suspect Lists
<p>This is the collection associated with list S111 | PMTPFAS | Fluorine-containing Compounds in PMT Suspect Lists on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/nds/SLE/">https://www.norman-network.com/nds/SLE/</a></p> <p>PMTPFAS is a list of fluorine-containing compounds extracted from existing suspect lists for PMT (persistent, mobile, toxic) compounds, currently S36 UBAPMT, S82 EAWAGPMT and S84 UFZHSFPMT. All entries contain fluorine but are not necessarily PFAS. Two salt entries were replaced with the F-containing parts only.</p>
S14 | KEMIPFAS | PFAS Highly Fluorinated Substances List: KEMI
<p>This is the collection associated with list S14 KEMIPFAS on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/nds/SLE/">https://www.norman-network.com/nds/SLE/</a></p> <p>Appendix 2 from Swedish Chemicals Agency <a href="https://www.norman-network.com/sites/default/files/files/suspectListExchange/report-7-15-occurrence-and-use-of-highly-fluorinated-substances-and-alternatives.pdf">KEMI Report 7/15</a>. Provided by Stellan Fischer, KEMI. Registration and mapping to <a href="https://comptox.epa.gov/dashboard/">CompTox Dashboard</a> by Antony Williams, US EPA. Nov 17 2019 update: added CSV files for PubChem upload.</p>
The initial stages of Ag fluorination: a scanning tunneling microscopy investigation
<p>Low Temperature scanning tunneling microscopy images of Ag(100) and Ag(110) crystals exposed at room temperature for different amounts of time to a fluorine-rich atmosphere. The temperature used for acquiring the STM images is written within the title of the file. </p> <p>The calibration factors for the STM images are 1.12 in X and Y, 0.867 in Z. </p> <p>These STM data are the raw images of the results shown in the paper published in ArXiv with the doi number 10.48550/arXiv.2410.04858.</p>
MAR2PROTECT Efficient Removal of Perfluorooctanoic acid (PFOA) using Fluorinated Ionic Liquids and Granular Activated Carbon DATASET
<p>Perfluoroalkylated and polyfluoroalkylated substances (PFAS) are persistent and bioaccumulative compounds in the environment and the human body. Their presence in high concentrations brings devastating consequences to health. Nowadays, there is an urgent need to develop efficient and sustainable processes that mitigate the damage caused by PFAS. This leads to improving the life quality of individuals. In the present work, for the first time, the extraction properties of PFOA with fluorinated ionic liquids (FILs) in aqueous media were evaluated. The most promising FIL is [P44414] [C4F9SO3] obtaining adsorption capacities up to 280 mg·g-1 in 72 h. Additionally, adsorption processes were carried out with granular activated carbon (GAC1240W) obtaining adsorption capacities up to 666 mg·g-1 best fitted with the pseudo-second order kinetic model with an equilibrium time of 48 h. Equilibrium assays showed maximum uptake capacities around 500 mg.g-1, and a multilayer adsorption due to the best fit to Freundlich model. Both FILs and GAC1240W can open new paths in PFAS adsorption processes from aqueous solutions. Taking advantage of the properties of each one of them, new, more efficient, and sustainable processes can be optimized in the future.</p>
MAR2PROTECT Biomass-derived Carbons for the Separation of Fluorinated Gases DATASET
<p>Fluorinated gases (F-gases) are widely used in the refrigeration industry and air conditioning equipment, being used as substitutes for ozone-depleting substances, since these compounds do not damage the atmospheric ozone layer, are non-toxic, and are not flammable. However, F-gases have high global warming potential, up to 23 000 times greater than carbon dioxide, and their atmospheric lifetime is up to 50 000 years. Then, small atmospheric concentrations of these gases can have large effects on global temperatures and on climate change. Hence, different legislations aim to combat their effect on the atmosphere, such as the EU regulation (No 517/2014) that targets to cut the emissions of these gases by 2/3 by 2030, compared to the levels of 2014. The aim of this work is to design, test, and validate climate-friendly processes, based on different Key Enabling Technologies (KETs), to separate and recover F-gases. These KETs are based on more efficient treatment systems, designed according to the principles of green chemistry, for the separation of the F-gases most used in air conditioning, commercial refrigeration, electrical circuit industry, thermal insulators, and electronic semiconductors at European level: R-134a - 1,1,1,2-tetrafluoroethane, R-32 – difluoromethane, R-125 – pentafluoroethane, SF<sub>6</sub> – sulfur hexafluoride ) and nitrogen (N<sub>2</sub>). In this work, the adsorption of these gases was studied on 4 different biocarbons (CC-1:3H<sub>3</sub>PO<sub>4</sub>, CC-1:1H<sub>3</sub>PO<sub>4</sub>, CC-K<sub>2</sub>CO<sub>3</sub> and CC-CO<sub>2</sub>). Then, this work contributes to reduce the environmental impact of these powerful greenhouse gases, answering one of the greatest current concerns of society, the environment, one central goal of EU Research.</p>
Fluorine NMR study of proline-rich sequences using fluoroprolines
<p>Experimental NMR dataset related to the publication in Magnetic Resonance 2021 entitled:</p> <p>"Fluorine NMR study of proline-rich sequences using fluoroprolines"</p> <p>by</p> <p>Davy Sinnaeve, Abir Ben Bouzayene, Emile Ottoy, Gert-Jan Hofman, Eva Erdmann,<br> Bruno Linclau, Ilya Kuprov, José C. Martins, Vladimir Torbeev and Bruno Kieffer</p> <p><strong>Abstract.</strong> Proline homopolymer motifs are found in many proteins; their peculiar conformational and dynamic properties are often directly involved in those proteins' functions. However, the dynamics of proline homopolymers is hard to study by NMR due to lack of amide protons and small chemical shift dispersion. Exploiting the spectroscopic properties of fluorinated prolines opens interesting perspectives to address these issues. Fluorinated prolines are already widely used in protein structure engineering – they introduce conformational and dynamical biases – but their use as <sup>19</sup>F NMR reporters of proline conformation has not yet been explored. In this work, we look at model peptides where Cγ-fluorinated prolines with opposite configurations of the chiral Cγ centre have been introduced at two postions in distinct polyproline segments. By looking at the effects of swapping these (4<em>R</em>)- and (4<em>S</em>)-4-fluoroprolines within the polyproline segments, we were able to separate the intrinsic conformational properties of the polyproline sequence from the conformational alterations instilled by fluorination. We assess the fluoroproline <sup>19</sup>F relaxation properties, and exploit the latter in elucidating binding kinetics to the SH3 domain</p> <p>CONTENT OF THE REDEPOSITORY</p> <p><strong>Peptide assignment </strong></p> <p>To assign MpRS and MpSR peptides we recorded at 298 K the following experiments:</p> <ul> <li>H-<sup>13</sup>C HSQC. Recorded at 700MHz. The corresponding data are in the following datasets: MpRS_HSQC and MpSR_HSQC</li> <li>H-<sup>1</sup>H TOCSY. Recorded at 600MHz. The corresponding data are in the following datasets: MpRS_TOCSY and MpSR_TOCSY</li> <li>H-<sup>13</sup>C HSQC-NOESY. Recorded at 700MHz. The corresponding data are in the following datasets: MpRS_HSQC_NOESY and MpSR_HSQC_NOESY</li> <li>H-<sup>1</sup>H NOESY. Recorded at 600MHz. The corresponding data are in the following datasets: MpRS_NOESY and MpSR_NOESY</li> </ul> <p> </p> <p><strong>Homonuclear scalar coupling constants </strong></p> <p>Homonuclear <sup>3</sup>J<sub>H-H </sub>scalar couplings were measured using SERF experiments on a 700MHz spectrometer at 298 K. The corresponding data can be examined in the followed datasets: MpRS_SERF and MpSR_SERF for both MpRS and MpSR peptides, respectively.</p> <p> </p> <p><strong><sup>1</sup></strong><strong>D <sup>19</sup>F spectra </strong></p> <p> </p> <p><sup>1</sup>D <sup>19</sup>F spectra of MpRS and MpSR peptides were recorded on a 600MHz spectrometer at 298 K, with samples dissolved in D2O. 3mm tubes were used. The data are stored in the following datasets: MpRS_1D_F and MpSR_1D_F for both MpRS and MpSR peptides respectively.</p> <p> </p> <p><strong><sup>19</sup></strong><strong>F Relaxation </strong></p> <p>Longitudinal and transverse relaxation rates of fluorine were measured for both MpRS and MpSR peptides. Standard inversion recovery, spin-echo and CPMG experiments were collected for both MpSR and MpRS peptides on a 600MHz at 298 K. The corresponding data may be examined in these datasets:</p> <p>For MpRS: MpRS_R1, MpRS_R2_spin_echo, MpRS_R2_CPMG</p> <p>For MpSR: MpSR_R1, MpSR_R2_spin_echo, MpSR_R2_CPMG</p> <p> </p> <p><sup>1</sup>HG-<sup>19</sup>F heteronuclear-nOes were measured using nOe buildup experiments recorded on a 600MHz spectrometer at 298 K. The experimental data of both peptides are in the following datasets: MpRS_HGF_NOE and MpSR_HGF_NOE</p> <p> </p> <p><strong>Titration experiments with Vinexin SH3.3 domain</strong></p> <p>Titration experiments were performed on a 600MHz spectrometer at 298K using 3 mm tubes. The respective volumes of peptide and SH3 protein are given in the title file. The 1D <sup>19</sup>F spectra of MpRS and MpSR peptides are stored in titrMpRS_1D_F and titrMpSR_1D_F, respectively. The <sup>1</sup>H-<sup>15</sup>N HSQC spectra are stored in titrMpRS_HSQC and titrMpSR_HSQC datasets.</p> <p>Stock solutions were:</p> <p>SH3: 314 µM</p> <p>MpRS S0: 5.67 mM</p> <p>MpSR S0: 5.1 mM</p> <p>S1 stocks resulted from S0 by a factor 2 dilution.</p>
Photoenzymatic asymmetric incorporation of fluorinated motifs into olefins
<p>Enzymes capable of assimilating fluorinated feedstocks are scarce, which poses a challenge for the biosynthesis of fluorinated compounds used in pharmaceuticals, agrochemicals, and materials. We develop a photoenzymatic hydrofluoroalkylation that adeptly integrates fluorinated motifs into olefins. The photoinduced promiscuity of flavin-dependent ene-reductases enables generation of carbon-centered radicals from iodinated fluoroalkanes, which are directed by the photoenzyme to engage enantioselectively with olefins. This approach facilitates stereocontrol through interaction between a singular fluorinated unit and the enzyme, securing high enantioselectivity at β-, γ-, or δ-positions of fluorinated groups via enzymatic hydrogen atom transfer, a process notably challenging with conventional chemocatalysis. This work advances enzymatic strategies for integrating fluorinated chemical feedstocks and opens new avenues for asymmetric synthesis of fluorinated compounds.</p>
Data Set for Nickel-Catalyzed Enantio- and Diastereoselective Synthesis of Fluorine-Containing Vicinal Stereogenic Centers
<p>Raw NMR, HPLC and (HR)MS data for the article entitled "Nickel-Catalyzed Enantio- and Diastereoselective Synthesis of Fluorine-Containing Vicinal Stereogenic Centers" published in ACS Central Science. Folder names in "Characterizations" correspond to compound names as given in the article and/or supporting information. </p>
Primary data for manuscript provisionally titled, "Fluorination-homologation of the biomass derivative Cyrene"
<p>Primary NMR FID files and HRMS data collected for compounds described in the manuscript, "Fluorination-homologation of the biomass derivative Cyrene."</p> <p>This material can be opened and processed using Topspin or Spinworks programs. </p>
Raw data for the article "Cu(I)-Catalyzed gem-Aminoalkynylation of Diazo Compounds: Synthesis of Fluorinated Propargylic Amines"
<p>Raw NMR, MS and IR data for the article "Cu(I)-Catalyzed gem-Aminoalkynylation of Diazo Compounds: Synthesis of Fluorinated Propargylic Amines" published in the Journal of Organic Chemistry, DOI: </p> <p> <a href="https://doi.org/10.1021/acs.joc.1c01423">https://doi.org/10.1021/acs.joc.1c01423</a> </p> <p>The number of the folders correspond to compounds numbers in the article. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p>
Phase II Study of Fluorine-18 3'-Deoxy-3'-Fluorothymidine (F-18-FLT) in Invasive Breast Cancer
ClinicalTrials.gov study NCT00572728. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Measurement of Anti-Androgen Response Using Fluorine-18 Fluorocholine PET/CT in Androgen-Insensitive Prostate Cancer
ClinicalTrials.gov study NCT00928174. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Photoenzymatic asymmetric incorporation of fluorinated motifs into olefins
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Total fluorine (TF), extractable organofluorine (EOF) and sum of per- and polyfluoroalkyl substances (ΣPFAS) in artificial turfs from Stockholm, Sweden
<p>This data is associated with the publication "Widespread Occurrence of Non-Extractable Fluorine in Artificial Turfs from Stockholm, Sweden" (https://pubs.acs.org/doi/full/10.1021/acs.estlett.2c00260) and pertains artificial turfs components sampled in Stockholm, Sweden.</p><p>The excel file details concentrations of the sum of per- and polyfluoroalkyl substances (ΣPFAS), extractable organofluorine (EOF) and total fluorine (TF) in nanogram of fluorine per gram of sample (ng F/g) of the three different components of artificial turf (backing, blades and filling).</p>
Fluorinated derivatives of sulfolane, cyclopentanone and gamma-butyrolactone
<p>The dataset contains the output of DFT calculations for the compounds studied in the article "Theoretical study on fluorinated derivatives of sulfolane, cyclopentanone, and gamma-butyrolactone". The files are named according to the compound codes in the publication.</p><p>[B3LYP]: results of gas-phase optimization and vibrational frequency analysis at B3LYP/6-311+G** level for neutral species (output of Gaussian 16 software).</p><p>[M06-2X]: results of gas-phase optimization and vibrational frequency analysis at M062X/6-311+G** level for neutral, oxidized and reduced species (output of Gaussian 16 software).</p><p>[BP-TZVP-COSMO_geom]: geometries of neutral and protonated species optimized at BP86/def-TZVP level of theory in ideal conductor (COSMO model), as *.xyz files</p><p>[BP-TZVPD-COSMO_cosmo-files]: results of single-point calculations at BP86/def2-TZVPD level with Fine cavity parameter in ideal conductor (COSMO model), for geometries presented in 'BP-TZVP-COSMO_geom' (see above), as *.cosmo files.</p><p> </p>
A fluorinated 2D magnetic coordination polymer
<p>Relevant data for publication with DOI: <a title="Link to landing page via DOI" href="https://doi.org/10.1039/D1DT03734J">10.1039/D1DT03734J</a></p>
S9 | PFASTRIER | PFAS Suspect List: fluorinated substances
<p>This is the collection associated with list S9 PFASTRIER on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/nds/SLE/">https://www.norman-network.com/nds/SLE/</a></p> <p>S9 PFASTRIER <strong>PFAS Suspect List: fluorinated substances</strong></p> <p>Kindly supplied by Xenia Trier, David Lunderberg and colleagues.<br> Reference information contained in files.</p> <p>Nov 14 2019 update: added extra CSV for PubChem import. 12 March 2022 update: removed InChIKey duplicates and solvents from IK file.</p> <p> </p>
Unlocking the Fluorine-Free Buoy Effect: Surface-Enriched Ruthenium Polypyridine Complexes in Ionic Liquids, DOI: 10.1002/open.202400092
<p>Controlling the local concentration of metal complexes at the surface of ionic liquids (ILs) is a highly sought-after objective due to its pivotal implications in supported ionic liquid phase (SILP) catalysis. Equally important is to avoid per- and polyfluorinated substances due to environmental concerns. Herein, we investigate the surface enrichment of Ru polypyridyl complexes with fluorine-free alkylic side groups of varying lengths and shapes, using the hydrophilic IL [C<sub>2</sub>C<sub>1</sub>Im][OAc] as solvent. Additional charged carboxylate groups are included into the polypyridyl ligands to increase the solubility of the complex in the IL. When the ligand system is functionalized with long and hydrophobic alkyl side chains, the complex predominantly localizes at the IL/vacuum interface, as deduced from angle-resolved X-ray photoelectron spectroscopy. Conversely, in the presence of short or more bulky substituents, no surface enrichment is observed. This buoy-like behaviour with fluorine-free side groups is explored for 0.05 %<sub>mol</sub> to 1 %<sub>mol</sub> solutions. Intriguingly, surface saturation occurs at approximately 0.5 %<sub>mol</sub>, which is beneficial to the efficient operation of catalytic systems featuring high surface areas, such as SILP catalysts.</p>
Fluorination increases the electron affinity of phenoxy in a predictable fashion
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Non-fluorinated electrolytes with micelle-like solvation for ultrahigh energy density lithium metal batteries
<p>Electrolyte engineering plays a critical role in enabling lithium (Li) metal batteries. However, the simultaneous realization of anion-rich solvation structure and high ionic conductivity of electrolytes via solvation structure design remains challenging. Here, we report a low-cost, non-fluorinated electrolyte with a micelle-like solvation structure by introducing amphiphilic n-butyl methyl ether (MNBE) into lithium bis(fluorosulfonyl)imide (LiFSI)/1,2-dimethoxyethane (DME) for stable Li metal batteries. MNBE can effectively promote Li+-FSI- coordination through steric crowding. Meanwhile, the inert alkyl chains of MNBE can mitigate the reaction between electrolyte and Li metal due to their lithiophobicity. Specifically, the micelle-like, non-fluorinated electrolyte exhibits an ionic conductivity as high as 12.55 mS cm-1 and its anion-rich solvation structure promotes the formation of LiF-rich solid-electrolyte-interphase. We constructed a 7.3 Ah Li||NMC811 pouch cell employing this electrolyte under harsh conditions, exhibiting ultrahigh specific energy of 503.7 Wh kg-1 with impressive cycling stability of 84.1% capacity retention after 100 cycles. </p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
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.