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.
40
datasets available to search
ShareScore release 0.9.0
Dataset results
40 results for “Organic molecules”
Single-molecule localization microscopy reveals the molecular organization of endogenous membrane receptors
Open the record for dataset details and reuse information.
Benchmarking the ability of GFB1-xTB to determine relative energies of conformers in small organic molecules
Open the record for dataset details and reuse information.
Supplementary Videos for "Monitoring electrochemical dynamics through single-molecule imaging of hBN surface emitters in organic solvents"
<p><strong>Supplementary Video 1: Out-of-plane emitter control. </strong>The video included is a wide-field view of an hBN flake immersed in acetonitrile while an electrochemical potential of the ITO working electrode is cycled in the three-electrode out-of-plane configuration between +1.5 V and 0 V vs Ag/AgCl. The change in potential induces a change in density of emitters. This data corresponds to a flake used in spectral analysis (data presented in <strong>Fig. 3c–e</strong>). Continuous ~1.6 kW cm<sup>–2</sup> illumination with a 561 nm laser is used. The original images were acquired at a rate of 50.091 ms per frame but here we combined frames to present a lighter video with a lower sampling rate (1 s). The total experiment took 750 seconds, but we present the image stack at a rate of 10 frames per second to make the video only 75 seconds. The scale bar is 5 µm.</p> <p><strong><span>Supplementary Video 2: In-plane emitter control.</span></strong> Here we present a wide-field video of the hBN flake shown in <strong>Figure 4b-d</strong> in between two titanium electrodes. Continuous ~1 kW cm<sup>–2</sup> illumination is used with a 561 nm laser while the polarization of the electrodes is cycled in the two-electrode in-plane configuration, inducing a change in density of emitters correlated with potential. The high-density region follows the negatively charged electrode. The original images were acquired with a 50.091 ms rate, but here we combined frames to present a lighter video with a lower sampling rate (2.5 s). The total experiment took 540 seconds, but we display 5 of the stacked images per second, making make the video around 40 seconds. The scale bar is 5 µm.</p>
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>
Dataset for the paper "Electrochemical and Spectroscopic Characterisation of Organic Molecules with High Positive Redox Potentials for Energy Storage in Aqueous Flow Cells", DOI:10.1039/d4ya00366g
<table> <tbody> <tr> <td>The data in this spreadsheet was used to produce the figures in the paper</td> </tr> <tr> <td>Authors:</td> <td>Christopher G. Cannon, Peter A. A. Klusener, Nigel P. Brandon, and Anthony R. J. Kucernak</td> </tr> <tr> <td>Title:</td> <td>Electrochemical and Spectroscopic Characterisation of Organic Molecules with High Positive Redox Potentials for Energy Storage in Aqueous Flow Cells</td> </tr> <tr> <td>Journal:</td> <td>Energy Advances</td> </tr> <tr> <td>DOI:</td> <td>DOI:10.1039/d4ya00366g</td> </tr> <tr> <td>Please cite the above reference if you wish to use this data</td> </tr> <tr> <td> </td> <td> </td> </tr> <tr> <td>DOI of data:</td> <td><span>10.5281/zenodo.13712672</span></td> </tr> </tbody> </table>
Dataset for the paper "Aqueous Redox Flow Batteries: Small Organic Molecules for the Positive Electrolyte Species", ChemSusChem, DOI: 10.1002/cssc.202300303
<p>The data in this spreadsheet was used to produce the figures in the paper</p> <p>Authors:Christopher G. Cannon, Dr. Peter A. A. Klusener, Prof. Nigel P. Brandon, Prof. Anthony R. J. Kucernak</p> <p>Title:Aqueous Redox Flow Batteries: Small Organic Molecules for the Positive Electrolyte Species</p> <p>Journal:ChemSusChem</p> <p>DOI:10.1002/cssc.202300303</p> <p>Please cite the above reference if you wish to use this data</p>
Vibrational Neutron Spectroscopy Data for Small Molecule Organic Semiconductors
Open the record for dataset details and reuse information.
Phase field simulations of thermal annealing for all-small molecule organic solar cells
Open the record for dataset details and reuse information.
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>
Identification of key molecules involved in tertiary lymphoid organ formation in the central nervous system
GEO Series GSE125144. Mus musculus. 20 samples. Type: Expression profiling by high throughput sequencing.
MFRP in the retina is a molecular hub that organizes the apical membrane of RPE cells by engaging in interactions with specific protein and lipid molecules
GEO Series GSE283089. Mus musculus. 12 samples. Type: Expression profiling by high throughput sequencing.
Data to accompany C. Clear et al., "Phonon-induced optical dephasing in single organic molecules," Phys. Rev. Lett. (2020)
<p>Data to accompany C. Clear, R. C. Schofield, K. D. Major, J. Iles-Smith, A. S. Clark, and D. P. S. McCutcheon "Phonon-induced optical dephasing in single organic molecules," Phys. Rev. Lett. <strong>124</strong>, 153602 (2020). The raw data for single molecule spectra, second-order correlation functions, fluorescence excitation spectra, and time-correlated single photon counting, can be imported using the included Mathematica notebook which also contains instructions.</p>
Single molecule nanoscopy reveals that nuclear myosin VI regulates the spatial organization of mammalian transcription initiation
GEO Series GSE149448. Homo sapiens. 9 samples. Type: Expression profiling by high throughput sequencing.
The long noncoding RNA SPRIGHTLY acts as an intra-nuclear organizing hub for pre-mRNA molecules.
GEO Series GSE95597. Homo sapiens. 4 samples. Type: Other.
Dataset for "Oxidized organic molecules in the tropical free troposphere over Amazonia"
<p>Data included in the main figures.</p>
Characterization of Interstellar Organic Molecules
Understanding the origins of life has been one of the greatest dreams throughout history. It is now known that star-forming regions contain complex organic molecules, known as Polycyclic Aromatic Hydrocarbons (PAHs), each of which has particular infrared spectral characteristics. By understanding which PAH species are found in specific star-forming regions, we can better understand the biochemistry that takes place in interstellar clouds. Identifying and classifying PAHs is not an easy task: we can only observe a single superposition of PAH spectra at any given astrophysical site, with the PAH species perhaps numbering in the hundreds or even thousands. This is a challenging source separation problem since we have only one observation composed of numerous mixed sources. However, it is made easier with the help of a library of hundreds of PAH spectra. In order to separate PAH molecules from their mixture, we need to identify the specific species and their unique concentrations that would provide the given mixture. We develop a Bayesian approach for this problem where sources are separated from their mixture by Metropolis Hastings algorithm. Separated PAH concentrations are provided with their error bars, illustrating the uncertainties involved in the estimation process. The approach is demonstrated on synthetic spectral mixtures using spectral resolutions from the Infrared Space Observatory (ISO). Performance of the method is tested for different noise levels.
Generation of organized anterior foregut epithelia from pluripotent stem cells using small molecules
GEO Series GSE42139. Mus musculus. 9 samples. Type: Expression profiling by array.
Data-Driven Discovery of Carbonyl Organic Electrode Molecules: Machine Learning and Experiment
Open the record for dataset details and reuse information.
Supporting Information for the article "Enhanced formation of interstellar complex organic molecules on carbon monoxide ice"
<p>Chemical models ("Models.pkl") and structures (*.xyz files, figures 2 and 3) supporting the calculations presented in the article : "Enhanced formation of interstellar complex organic molecules on carbon monoxide ice"</p> <p>The chemical models are stored as a dictionary of dictionaries with the following name per model:<br> <br> e_XXXX_T_YYYY_CR_ZZZZ</p> <p>where XXXX are the values of the epsilon parameter (see original article) sampled for \epsilon=0.5 and \epsilon=1.0 (additionally we release models with \epsilon=0.40, 0.45, 0.55, 0.60, 0.65, not discussed in the original article), YYYY is the dust temperature sampled within np.linspace(8,18, 26) and ZZZZ is the cosmic ray ionization rate, sampled within np.logspace(-18, -15, 22).<br> <br> To open the chemical models, prepare a python script of the type:</p> <p>++++<br> import pickle<br> <br> def ice(dictionary, name, species): #Similar functions for gas molecules or surface molecules can be defined<br> gas = dictionary[name][f"{species}"]<br> surface = dictionary[name]["J"+f"{species}"+"(1)"]<br> mantle = dictionary[name]["K"+f"{species}"+"(1,1)"]<br> return surface + mantle</p> <p><br> Data = read_pkl_file('Models.pkl')<br> name = "e_1.00_T_10.0_CR_1.00e-17" #as an example<br> time = ice(Data, name, "Time")<br> CO= ice(Data, name, "CO") </p> <p>print(CO)<br> ++++</p> <p><br> Legend for large COMs: Y=CH2OH, X=CH3O, Q=NH2, M=CH2. Please check the reaction network in https://iopscience.iop.org/article/10.1088/0004-637X/765/1/60 for further details.</p> <p><br> Version 1.0: Revision release, including chemical models and cartesian coordinates supporting Figures 2 and 3 of the manuscript.<br> <br> If you request further data, please do not hesitate to contact us.</p>
Temperature Dependent External Quantum Efficiency, Electroluminescence and Open-Circuit Voltage of Organic Small Molecule-Fullerene Bulk Heterojunction Solar Cells
<p>temperature dependent spectroscopy data of small-molecule donor:fullerene acceptor solar cells</p> <p>* photovoltaic external quantum efficiency</p> <p>* electroluminescence emission</p> <p>* open-circuit voltage</p>
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.