Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
25
datasets available to search
ShareScore release 0.9.0
Dataset results
25 results for “aromatic compound”
Supplementary datasets for "ARBRE: Computational resource to predict pathways towards industrially important aromatic compounds"
<p>Supplementary datasets accompanying the manuscript "ARBRE: Computational resource to predict pathways towards industrially important aromatic compounds" published in the Metabolic Engineering Journal (<a href="https://doi.org/10.1016/j.ymben.2022.03.013">https://doi.org/10.1016/j.ymben.2022.03.013). </a>In line with the standards of open science, the ARBRE toolbox is freely available to the scientific community on gitHub (<a href="https://github.com/EPFL-LCSB/ARBRE">https://github.com/EPFL-LCSB/ARBRE</a>) and we also provide the web-version at <a href="http://lcsb-databases.epfl.ch/arbre/">http://lcsb-databases.epfl.ch/arbre/</a></p> <p>ARBRE: Aromatic compounds RetroBiosynthesis Repository and Explorer is a new computational resource consisting of a comprehensive biochemical reaction network centered around aromatic amino acid biosynthesis and a computational toolbox for navigating this network. ARBRE encompasses over 33′000 known and 390′000 novel reactions predicted with generalized enzymatic reactions rules and over 74′000 compounds, of which 19′000 are known to biochemical databases and 55′000 only to PubChem. Over 1′000 molecules that were solely part of the PubChem database before and were previously impossible to integrate into a biochemical network are included in the ARBRE reaction network by assigning enzymatic reactions. ARBRE can be applied for pathway search, enzyme annotation, pathway ranking, visualization, and network expansion around known biochemical pathways and products of lignin degradation to predict valuable compound derivations.</p> <p>Supplementary files are organized as follows:</p> <p>- 1-s2.0-S1096717622000490-mmc4.docx contains Supplementary Figures 1-4 and Tables 1, 2, and 4.</p> <p>- 1-s2.0-S1096717622000490-mmc2.xlsx contains Supplementary Table 3.</p> <p>- 1-s2.0-S1096717622000490-mmc1.xlsx contains Supplementary Table 5</p> <p>- 1-s2.0-S1096717622000490-mmc3.xlsx contains Supplementary Table 6</p> <p> </p> <p> </p> <p> </p> <p> </p>
Functionalizing Aromatic Compounds with Optical Cycling Centers
<p>Molecular design principles provide guidelines for augmenting a molecule with a smaller group of atoms to realize a desired property or function. We demonstrate that these concepts can be used to create an optical cycling center that can be attached to a number of aromatic ligands, allowing the scattering of many photons from the resulting molecules without changing the molecular vibrational states. We provide further design principles that indicate the ability to expand this work. This represents a significant step towards a quantum functional group, which may serve as a generic qubit moiety that can be attached to a wide range of molecular structures and surfaces.</p>
Raw data for the article "Azide Radical Initiated Ring Opening of Cyclopropenes Leading to Alkenyl Nitriles and Polycyclic Aromatic Compounds"
<p>Raw NMR, MS and IR data for the article "Azide Radical Initiated Ring Opening of Cyclopropenes Leading to Alkenyl Nitriles and Polycyclic Aromatic Compounds" published in Angewandte Chemie: </p> <p>https://onlinelibrary.wiley.com/doi/10.1002/anie.202013516 </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> <p> </p>
Simulation Input Data for "Molecular simulation of lignin-related aromatic compound permeation through Gram-negative bacterial outer membranes"
<p>This is the reduced data behind an upcoming manuscript investigating permeability across the outer membranes of Gram-negative bacteria. The data is taken directly from the directory structure that contains both the simulation and analysis, with excluded trajectory files and intermediate products to fit within the zenodo upload limit. The tar command used to generate this tarball was:</p> <pre><code class="language-bash">tar --exclude="*BAK" --exclude="*dcd" --exclude="*xsc" --exclude="*vel" --exclude="*coor" --exclude="*csv" --exclude="*old" --exclude="*log" --exclude="*state" --exclude="*watpos/*npz" --exclude="*new*png" --exclude="*frame*png" --exclude="*ppm" --exclude="*mp4" --exclude="*bayesdata*npy" --exclude="*run.npy" -zcvf OM.tgz OuterMembrane</code></pre> <p>Within the OuterMembrane directory, there are 3 primary subdirectories.</p> <ul> <li><strong>Build </strong>contains the scripts and files to build the simulation systems, including the CHARMM-GUI output</li> <li><strong>Equilibrium</strong> contains the equilibrium simulation inputs and the analysis scripts (subdirectory <strong>Analysis</strong>)</li> <li><strong>REUS2</strong>, which has the replica exchange inputs and essential output. It also contains an <strong>Analysis</strong> subdirectory that carries out the analysis within the text.</li> </ul>
Annotated compounds in extracts from alpine aromatic and medicinal plants grown in an aeroponics system
<p>The compounds were annotated by comparing the experimental HRMS/MS spectra of the samples with an <em>in silico</em> MS/MS spectral database of natural products.</p>
A dual selection system for directed evolution to identify allosteric transcription factor PobR variants responsive to different aromatic compounds
<p>This dataset includes all the raw data of our characterization experiments during the work titled “A dual selection system for directed evolution to identify allosteric transcription factor PobR variants responsive to different aromatic compounds”.</p>
Data for article "Synthesis of Tetraarylethene Luminogens by C‐H Vinylation of Aromatic Compounds with Triazenes"
<p>This upload contains NMR, UV-vis, fluorescence and X-Ray diffraction data for article "Synthesis of Tetraarylethene Luminogens by C‐H Vinylation of Aromatic Compounds with Triazenes", Suleymanov et al. <em>Angew. Chem. Int. Ed </em><strong>2019 </strong>(DOI: <a href="https://doi.org/10.1002/anie.201908755">10.1002/anie.201908755</a>).</p>
The data for the work "Verification of the modified Bixon-Jortner-Plotnikov model by calculating rates of non-adiabatic transitions in aromatic compounds"
Open the record for dataset details and reuse information.
Formation of highly oxygenated organic molecules from aromatic compounds
<p>Anthropogenic volatile organic compounds (AVOCs) often dominate the urban atmosphere and consist to a large degree of aromatic hydrocarbons (ArHCs), such as benzene, toluene, xylenes, and trimethylbenzenes, e.g., from the handling and combustion of fuels. These compounds are important precursors for the formation of secondary organic aerosol. Here we show that the oxidation of aromatics with OH leads to a subsequent autoxidation chain reaction forming of highly oxygenated molecules (HOMs) with an O:C ratio of up to 1.09. This is exemplified for five single-ring ArHCs (benzene, toluene, o-/m-/pxylene, mesitylene (1,3,5-trimethylbenzene) and ethylbenzene), as well as two conjugated polycyclic ArHCs (naphthalene and biphenyl). We report the elemental composition of the HOMs and show the differences in the oxidation patterns of these ArHCs. A potential pathway for the formation of these HOMs from aromatics is presented and discussed. We hypothesize that AVOCs may contribute substantially to new particle formation events that have been detected in urban areas.</p>
Phenolic compounds and Aromatic acids emission factors
<p>Primary and secondary emission data of phenolic compounds and Aromatic acids from different fuels combustion.</p>
Fig. 5 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 5. Possible biosynthetic pathway for the nitro derivatives, catecholic alkaloids and their sulfonates from P. oleracea (DDC: dopa decarboxylase; RNS: reactive nitrogen species; TH: tyrosine hydroxylase).
Fig. 6 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 6. Dose-dependent inhibition of nitro derivative 12 against LPS-induced NO production in RAW 264.7 macrophage cells (n = 3) (****p <0.0001, versus vehicle control, ####p <0.0001, versus LPS-treated model, 3,4-dihydroxy-benzohydroxamic acid (Didox) was used as the positive control with IC value of 70 μM).
Fig. 4 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 4. Calculated and experiment ECD of compounds 4, 10–11, 15–17 and their possible stereostructures
Methoxylated aromatic compounds modulate the transport activity of Methermicoccus shengliensis MATE family transporter
<p>RNAseq raw data</p>
Continuous (hydro-)dechlorination of aromatic chloride compounds in benzyltoluene
Open the record for dataset details and reuse information.
Fig. 1 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 1. Chemical structures of compounds 1–22 isolated from P. oleracea.
Fig. 3 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 3. Crystal structure of compound 2 monohydrate.
Fig. 2 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 2. Key HMBC (H→C) correlations of compounds 1, 3–6, 10, 16, and 17.
Expression data from Pseudomonas putida KT2440: Fuelling the central metabolism with aromatic compounds
GEO Series GSE26785. Pseudomonas putida KT2440. 50 samples. Type: Expression profiling by array.
Transcriptional response of Candida albicans to the utilization of aromatic compounds as the sole carbon source
GEO Series GSE277771. Candida albicans. 48 samples. Type: Expression profiling by high throughput sequencing.
ScienceDex guides
Understand access before you commit
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.