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50 results for “aromatic hydrocarbons”
Donor-acceptor complex formation by social self-sorting of polycyclic aromatic hydrocarbons and perylene bisimides
<p>Additional data to report <a href="https://doi.org/10.1039/D3CC03704E">https://doi.org/10.1039/D3CC03704E</a></p> <p>Self-assembly versus complexation with polycyclic aromatic hydrocarbon (PAH) guest molecules is studied for a series of perylene bisimides (PBIs). Bulky imide substituents at the PBI guide their self-assembly into dimer aggregates with null-type exciton coupling. Host-guest titration experiments with perylene and triphenylene PAHs afford 1:1 and 1:2 complexes whose properties are studied by single crystal X-ray analysis and UV/Vis and fluorescence spectroscopy.</p>
Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons"
<p>Input/output files for Gaussian calculations, data sets for all plots shown in the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons", C code for the NICS calculations through the dipolar model and python code for the NICS calculations through the tight-binding model described in the manuscript.</p>
Raw Data to "Density functional theory study of CO formation through reactions of polycyclic aromatic hydrocarbons with atomic oxygen (O(3P))"
<p>This data is a supplement to the publication <a href="https://doi.org/10.1016/j.fuel.2018.12.047">https://doi.org/10.1016/j.fuel.2018.12.047</a>. The data includes Turbomole input and output files. The calculations are performed using DFT/TPSSh-D3/TZVP method and Turbomole version 7.2. The equilibrium structures for the reactions of polyaromatics are named as following:<br> C<sub>X</sub>H<sub>Y</sub> (<strong>S1</strong>) + O -> C<sub>X</sub>H<sub>Y</sub>O (<strong>S2</strong>) -> C<sub>X</sub>H<sub>Y-1</sub>O (<strong>S3</strong>) + H (i) O addition and H abstraction<br> C<sub>X</sub>H<sub>Y-1</sub>O (<strong>S3</strong>) [-> <strong>S4</strong> -> <strong>S5</strong> ] -> CX-1HY-1 (<strong>S6</strong>) + CO (ii) Single, two, or three step CO elimination</p> <p>The transition state structures are named according to the naming of the corresponding reactant and product. For example, the transition state connecting the structure S3 to S5 is named as T35. Under some of the transition state directories, intrinsic reaction coordinate calculation output can be found under the directories named as "IRC".<br> <br> </p> <p><br> The LibreOffice Calc spreadsheet "SUPPINFO.ods" includes the activation and reaction energies to the reaction steps.</p>
Data for 'Graphene oxide aerogels for gas phase adsorption and selective separation of aromatic hydrocarbons and cycloalkanes'
<p>### Selected experimental data for the 'Graphene oxide aerogels for gas phase adsorption and selective separation of aromatic hydrocarbons and cycloalkanes ###</p> <p>Authors of the manuscript related to the uploaded data:<br>1. Maksymilian Plata-Gryl, Department of Process Engineering and Chemical Technology, Faculty of Chemistry, Gdansk University of Technologym, email: maksymilian.plata-gryl@pg.edu.pl<br>2. Roberto Castro-Muñoz, Department of Sanitary Engineering, Faculty of Civil and Environmental Engineering, Gdansk University of Technology, email: food.biotechnology88@gmail.com<br>3. Emilia Gontarek-Castro, Department of Environmental Technology, Faculty of Chemistry, University of Gdansk<br>4. Alan Miralrio, Escuela de Ingeniería y Ciencias, Tecnologico de Monterrey<br>5. Grzegorz Boczkaj, Department of Sanitary Engineering, Faculty of Civil and Environmental Engineering, Gdansk University of Technology, email: grzegorz.boczkaj@pg.edu.pl</p> <p>Package contains following data:<br>1. Fourier-transform infrared spectra of rGOA, GO, and graphite samples, format: .csv, number of files: 5<br>2. Raman spectra of rGOA samples, format: .csv, number of files: 3<br>3. Low temperature nitrogen adsorption-desorption isotherms, format: .txt, number of files: 4<br>4. Raw chromatograms of test probes for rGOA samples, format .txt, number of files: 234 in 12 subfolders</p> <p>For more information about experimental conditions or data please see the manuscript/publication or contact author/s.</p>
The high dose of biochar reduces polycyclic aromatic hydrocarbons losses during co-composting of sewage sludge and wheat straw
<p>The data presents the raw data of organic solvent extractable polycyclic aromatic hydrocarbons and freely dissolved polycyclic aromatic hydrocarbons and temperature during composting as well as physico-chemical properties of composted material.</p>
Data Repository for "Single-particle characterization of polycyclic aromatic hydrocarbons in background air in Northern Europe", Atmos. Chem. Phys.
<p>Data Repository for <br> Passig et al., "Single-particle characterization of polycyclic aromatic hydrocarbons<br> in background air in Northern Europe", Atmospheric Chemistry and Physics, 2021/22</p> <p>Details in Readme.txt</p> <p> </p>
Gas-phase electronic action absorption spectra of protonated oxygen-functionalized polycyclic aromatic hydrocarbons (OPAHs)
<p>The dataset for the article:<br> Gas-phase electronic action absorption spectra of protonated oxygen-functionalized polycyclic aromatic hydrocarbons (OPAHs)</p> <p>Authors:<br> Anne P. Rasmussen, Gabi Wenzel, Liv Hornekær, and Lars H. Andersen</p> <p>DOI:<br> 10.1051/0004-6361/202346003</p> <p>Journal:<br> A&A</p> <p>#--------------------------------------------------------------------------------------</p> <p>Folders:<br> - Fig3_action_spectra contains the action spectra data for all five molecules (Fig. 3)<br> - Fig4_histograms contains the histograms for all five molecules (Fig. 4)<br> - Fig5_daughtermass_spectra contains the daughter mass data for pentacenequinone and phenanthrenequinone (Fig. 5)<br> - FigB1_photon_dependence contains the photon dependence data for all five molecules (Fig. B1)</p> <p>#--------------------------------------------------------------------------------------</p> <p>This work has been supported by the Danish National Research Foundation through the Center of Excellence “InterCat” (Grant Agreement no.: DNRF150).</p>
Data from: Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium
<p>Original and published data for the paper "Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium", published in Nature Communications, from measurements at the DESIREE facility. See original publication for experimental details.</p> <p> </p> <p><strong>Folder structure:</strong></p> <p><em>Raw_Data</em> contains the raw particle-detector data obtained from the measurements as csv-files in two separate subdirectories. The <em>Beam_Dump</em> folder contains measurements where the ion beam is dumped onto a detector after a different time delays. The <em>Spontaneous_Decay</em> folder contains measurements of neutral particle counts as a function of ion storage time. Metadata is present in the included json-files.</p> <p>Figure_Data contains the processed data presented in the figures of the original publication as csv-files. Metadata is present in the included json-file.</p>
Global distribution of oxygenated polycyclic aromatic hydrocarbons in mineral topsoils
<p>The hazardous oxygenated polycyclic aromatic hydrocarbons (OPAHs) originate from combustion (primary sources) or post-emission conversion of PAHs (secondary sources). We evaluated the global distribution of up to 15 OPAHs in 195 mineral topsoils from 33 study sites (covering 52°N-47°S, 71°W-118°E), to identify indications of primary or secondary sources of OPAHs. The sums of the (frequently measured 7 and 15) OPAH concentrations correlated with those of the Σ16EPA-PAHs. The relationship of the Σ16EPA-PAHs concentrations with the Σ7OPAHs/Σ16EPA-PAHs concentration ratio (a measure of the variable OPAH sources) could be described by a power function with a negative exponent <1, leveling off at a Σ16EPA-PAHs concentration of ca. 400 ng g<sup>-1</sup>. We suggest that below this value, secondary sources contributed more to the OPAHs burden in soil than above, where primary sources dominated the OPAHs mixture. This was supported by a negative correlation of the Σ16EPA-PAHs concentrations with the contribution of the more readily biologically produced highly polar OPAHs (octanol-water partition coefficient, log K<sub>OW</sub> <3) to the Σ7OPAHs concentrations. We identified mean annual precipitation (Spearman-r = 0.33, p <0.001, n = 143) and clay concentrations (r = 0.55, p <0.001, n = 33) as important drivers of the Σ7OPAHs/Σ16EPA-PAHs concentration ratios. Our results indicate that at low PAH contamination levels, secondary sources contribute considerably and to a variable extent to total OPAH concentrations, while at Σ16EPA-PAHs contamination levels >400 ng g<sup>-1</sup>, there was a nearly constant ratio of Σ7OPAHs/Σ16EPA-PAHs (0.08±standard error 0.005, n = 80) determined by their combustion sources.</p>
Supporting Information for "Machine Learning interpretation of the correlation between infrared emission features of interstellar polycyclic aromatic hydrocarbons"
<p>This is the supporting information for the article "Machine Learning interpretation of the correlation between infrared emission features of interstellar polycyclic aromatic hydrocarbons". It contains:</p> <p>In Supporting_Information.pdf:</p> <p>1. A map of the correlation between descriptors.</p> <p>2. A spectral distribution.</p> <p>3. An explanation of the file example_code.zip.</p> <p>In example_code.zip:</p> <p>An example code of a machine learning model based on ECFP and corresponding input files.</p>
Particle size distribution of polycyclic aromatic hydrocarbons in the city of Venice
<p>Polycyclic aromatic hydrocarbons (PAHs) are important air contaminants, especially in urban areas, characterised by large emissions by road traffic, industries, and domestic heating. In air, PAHs can partition between the gas and the particulate phase because of their relative low vapor pressure.</p> <p>Previous studies focusing on the PAHs size distribution evidenced that PAHs tend to accumulate in fine particles (Hien et al., 2007; Li et al., 2019; Ren et al., 2017). The size of particles where a contaminant is mainly located is a key information for estimating the impact to human health. In fact, the smaller the particles, the deeper they can penetrate the respiratory system: nanoparticles (<100 nm) are small enough to pass from the pulmonary epithelium to the circulation, causing more sever damages on human health, with respect to those caused by fine and coarse particles.</p> <p>Several works studied the size distribution of PAHs in aerosol, but most of them focused on a small number of dimensional classes. Since PAHs have been identified as probable or possible carcinogenic compounds, deepening the knowledge about their size distribution becomes essential.</p> <p>In this work the particulate size distribution of PAHs was measured in Autumn 2020 using a cascade impactor MOUDI 110, obtaining twelve different dimensional classes of particles.</p> <p>PAHs were mainly distributed in fine particles (PM<sub>1</sub>). They showed a bi- or tri-modal distribution, with peaks in the coarse, in the accumulation, and in the Aitken modes (Figure 1). Passing from low to high molecular weight PAHs, peaks in the coarse and accumulation mode progressively reduce, and the peak in the Aitken mode increases. The same behaviour has been previously observed (Lv et al., 2016; Ren et al., 2017; Wu et al., 2006).</p> <p>Rarely in previous works a peak of PAHs at particle dimensions so close to nanoparticles has been measured. This can be due to the variety of releasing sources, particle aging processes, and meteorological conditions occurring in different places or to the different dimensional resolution of the conducted measurements. </p> <p>This means that a thorough investigation of the dimensional distribution of carcinogenic compounds can shed light on their actual danger, which depends not only on their concentration, but also on the size distribution. These preliminary results will be soon integrated with further samples in different seasons.</p> <p>We thank Giada D’Errico for her help in the experimental activities (sampling and analysis).</p> <p> </p>
Supplemetary Data for the article: Machine-learning identified molecular fragments responsible for infrared emission features of polycyclic aromatic hydrocarbons
<p>This is a set of Supplementary materials for the article 'Machine-learning identified molecular fragments responsible for infrared emission features of polycyclic aromatic hydrocarbons', by Meng et al.</p> <p>Supplementary_Data_I.pdf contains an extensive table spanning 36 pages that lists the top-10 molecular fragments accountable for the spectral bands between 2.761 and 1172.745 μm. To access this table, hyperlinks within the document can be used for navigation.</p> <p>Supplementary_Data_II.pdf comprises a large table that encompasses 10,691 pages, including the top-100 molecular fragments responsible for the spectral bands between 2.761 and 1172.745 μm. Navigation through the hyperlinks enables access to this table.</p> <p>Supplementary_Data_III.csv encompasses the chemical formulas, number of unpaired valence electrons, spin multiplicities, xyz data, and SMILES strings of the PAHs carrying the additional spectra.</p> <p>Supplementary_data_IV.zip includes the input and output datasets along with the ML code. The code script is written in Python 3.7, and is supported by the following libraries: sklearn, json, numpy, and pandas.</p> <p>Supplementary_Information.pdf contains the evidence supporting the choice of the cutoff radius, as well as the figures of the count of the molecules in the dataset, the FI with changing datasets and hyperparameters, of cross-validation, and of UIE bands and emission features of four SH PAHs. Importance of three carbon skeleton fragments for bands in different intervals is also demonstrated.</p>
LEVELS OF POLYCYCLIC AROMATIC HYDROCARBON IN THE SOIL AROUND TYPICAL AUTOMOBILE REPAIR WORKSHOPS IN NIGERIA
<p>the data was obtained for the levels of Polycyclic Aromatic Hydrocarbon in the soil around typical automobile repair workshops in Nigeria. </p>
Crystallographic evidence for global aromaticity in the di-anion and tetra-anion of a cyclophane hydrocarbon
<p>Additional files for our submitted research paper.</p> <p>Optimized molecular geometries (xyz coordinates) of neutral cyclophane and its di- and tetraanion in gas phase, CAM-B3LYP def2-TZVP level of theory, calculated using Gaussian16 software. </p>
Ecological and health risks of polycyclic aromatic hydrocarbons in particulate matter in Chinese cities
Open the record for dataset details and reuse information.
Global distribution of oxygenated polycyclic aromatic hydrocarbons in mineral topsoils
Open the record for dataset details and reuse information.
HC160: A dataset of linear, cyclic, and aromatic hydrocarbons
<p>This dataset contains the information of three different class of hydrocarbons (linear, cyclic, and aromatic) containing up 16 carbon atoms, see HC-info.png. Geometry optimization and quantum mechanical property calculations were performed by using FHI-aims code at PBE0+MBD level of theory. For all calculations, ``tight'' settings were applied for basis functions and integration grids. Energies were converged to 10<sup>-6</sup> eV and the accuracy of the forces was set to 10<sup>-4</sup> eV/Å. The convergence criteria used during self-consistent field (SCF) optimazations were 10<sup>-3</sup> eV for the sum of eigenvalues and 10<sup>-6</sup> electrons/Å<sup>3</sup> for the charge density.</p> <p>The dataset is provided in the HDF5 based file "HC160.hdf5". One can also find here a README file with technical usage details and examples of how to access the information stored in the dataset (see createDB.py). </p>
Supplemental Materials for "Formation of interstellar complex polycyclic aromatic hydrocarbons: Insights from molecular dynamics simulations of dehydrogenated benzene"
<p>Supplemental Materials for the article entiled "Formation of interstellar complex polycyclic aromatic hydrocarbons: Insights from molecular dynamics simulations of dehydrogenated benzene" authored by M. Hanine et al. at Laboratory for Relativistic Astrophysics, Department of Physics, Guangxi University, 530004 Nanning, China.</p> <p>email: zw@gxu.edu.cn (Zhao Wang)</p> <p>SuppMater1.zip :</p> <p>Atomistic configurations of the formed PAH molecules (in 4.0 ns) at all studied temperatures are available in .xyz format. These .xyz files contain the atomic coordinates of the formed molecules by giving the total number of atoms that will be read on the first line; the comment text on the second; and the atomic number and three atomic Cartesian coordinates in the following lines. The name of the .xyz file consists of four parts separated by ``\_'' including the source molecule type, the temperature, the formation environment (with NP or in gas phase), and the molecular ID (among multiple molecules formed in a simulation). For instance, ``C6H2\_300K\_gas\_2.xyz'' stands for the 2nd molecule formed from C6H at 300K in the gas phase. Please read the 'readme.txt' file before using the data.</p> <p> </p> <p>SuppMater2.pdf:</p> <p>A data file that contains the DFT-calculated optimized structures and their atomic coordinates.</p> <p> </p> <p>SuppMater3.mp4:</p> <p>An animation demonstrating the formation process of PAHs on a carbon NP.</p>
Single and mixed arbuscular mycorrhizal fungal species inocula have a different effect on the growth and oxidative stress defense in Lolium perenne exposed to phenol and polynuclear aromatic hydrocarbons
<p>Arbuscular mycorrhizal fungi (AMF) are ubiquitous mutualistic plant symbionts which promote plant growth and protect them from abiotic stresses. Studies on AMF-assisted phytoremediation have shown that AMF can increase plant tolerance to the presence of hydrocarbon contaminants by improving plant nutrition status and mitigating oxidative stress. This work aimed to evaluate the impact of single-species or mixed-species AMF inocula, obtained from the contaminated environment (<i>Funneliformis caledonium</i>, <i>Diversispora varaderana</i>, <i>Claroideoglomus walkeri</i>), on a growth, oxidative stress (DNA oxidation and lipid peroxidation) and activity of antioxidative enzymes (superoxide dismutase, catalase, peroxidase) in <i>Lolium perenne</i> cultured in a substrate contaminated with 0/0 - 30/120 mg phenol/polynuclear aromatic hydrocarbons (PAHs) kg<sup>-1</sup>. The assessment of AMF resistance to the presence of contaminants was based on mycorrhizal root colonization, spore production, the level of oxidative stress and antioxidative activity in AMF spores. In contrast to the mixed-species AMF inoculum, single AMF species significantly enhanced the growth of host plants cultured in the contaminated substrate. Their effect on the level of oxidative stress and the activity of antioxidative enzymes in plant tissues differed between the AMF species. Changes in the level of oxidative stress and the activity of antioxidative enzymes in AMF spores in response to contamination also depended on AMF species. Although, the concentration of phenol and PAHs had a negative effect on the production of AMF spores, low (5/20 mg phenol/PAHs kg<sup>-</sup>1) and substrate (15/60 mg phenol/PAHs kg<sup>-1</sup>) contamination stimulated the mycorrhizal colonization of roots. Among the studied AMF species, <i>F. caledonium</i> was the most resistant to phenol and PAHs and showed the highest potential in plant growth promotion. Adverse effects of mixed AMF inoculum on <i>L. perenne</i> growth might result from the competitive associations between the AMF species and excessive development of <i>C. walkeri</i>. Presented results might contribute to the development of functionally customized strategies of AMF-assisted phytoremediation with indigenous AMF inocula, adapted to form mycorrhizal associations in the presence of contaminants, which might enhance phytoremediation more effective than commercial AMF inocula.</p>
Data from: Early mechanistic events induced by low molecular weight polycyclic aromatic hydrocarbons in mouse lung epithelial cells: a role for eicosanoid signaling
Low molecular weight polycyclic aromatic hydrocarbons (LMW PAHs; <206.3 g/mol) are under regulated environmental contaminants (e.g., secondhand smoke) that lead to gap junction dysregulation, p38 MAPK activation, and increased mRNA production of inflammatory mediators, such as cytokines and cyclooxygenase (COX2), in lung epithelial cells. However, the early mechanisms involving lipid signaling through the arachidonic acid pathway and subsequent eicosanoid production leading to these downstream events are not known. Common human exposures are to mixtures of LMW PAH's, thus C10 cells (a mouse lung epithelial cell line) were exposed to a representative binary PAH mixture, 1-methylanthracene (1-MeA) and fluoranthene (Flthn), for 30 min – 24 h with and without p38 and cytosolic phospholipase A2 (cPLA2) inhibitors. cPLA2 inhibition reversed PAH-induced phospho-p38 MAPK activation and gap junction dysregulation at 30 min. A significant biphasic increase of cPLA2 protein was observed at 30 min, 2, & 4 h, as well as COX2 protein at 2 & 8 h. Untargeted metabolomics demonstrated a similar trend with significantly changing metabolites at 30 min & 4 h of exposure relative to 1 h; a "cPLA2-like" subset of metabolites within the biphasic response were predominately phospholipids. argeted metabolomics showed several eicosanoids (e.g., prostaglandin D2 (PGD2), PGE2α) were significantly increased at 4, 8, and 12 h following exposure to the binary PAH mixture and this effect was p38-dependent. Lastly, PAH metabolism was not observed until after 8 h. These results indicate an early lipid signaling mechanism of PAH toxicity in lung epithelial cells due to parent PAH compounds.
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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.