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.
3,060
datasets available to search
ShareScore release 0.9.0
Dataset results
3,060 results for “chemical (all)”
North Temperate Lakes LTER Long-term winter chemical limnology and days since ice-on for primary study lakes 1982 - 2014
This data set integrates long-term data sets on winter nutrient chemistry with ice phenology (number of days since ice-on), focusing on the subset of measurements taken during ice cover. Parameters characterizing limnology of 5 primary lakes (Allequash, Big Muskellunge, Crystal, Sparkling, and Trout lakes, are measured at one station in the deepest part of each lake at the surface, middle, and deep (~1 meter above bottom). These parameters include nitrate-N, ammonium-N, total dissolved phosphorus, dissolved inorganic carbon, water temperature, dissolved oxygen, and pH. Water temperature and dissolved oxygen values are the zonal averages from more complete depth profiles. Sampling Frequency: every 6 weeks during ice-covered season for the northern lakes. Number of sites: 5
Cascade Project at North Temperate Lakes LTER Core Data Physical and Chemical Limnology 1984 - 2016
Physical and chemical variables are measured at one central station near the deepest point of each lake. In most cases these measurements are made in the morning (0800 to 0900). Vertical profiles are taken at varied depth intervals. Chemical measurements are sometimes made in a pooled mixed layer sample (PML); sometimes in the epilimnion, metalimnion, and hypolimnion; and sometimes in vertical profiles. In the latter case, depths for sampling usually correspond to the surface plus depths of 50percent, 25percent, 10percent, 5percent and 1percent of surface irradiance.
GRiMeDB: a comprehensive global database of methane concentrations and fluxes in fluvial ecosystems with supporting physical and chemical information
The Global River Methane Database (GriMeDB) is a compilation of measurements of CH4 concentrations and fluxes for flowing water environments derived from publications, reports, data repositories, and other outlets between 1973 and 2021. Assembly of GRiMeDB was motivated by the goal of having a centralized, standardized resource to facilitate further studies of CH4 pattern and process in flowing water systems, upscaling efforts, and identification of tendencies in when, where, and how CH4 has been sampled in streams and rivers across the world. Thus, CH4 data are supported by concurrent observations (as available) of aquatic CO2, N2O, temperature, conductivity, pH, dissolved oxygen, nitrogen, phosphorus, organic carbon, and discharge, along with site data (latitude, longitude, elevation, and [as available]: stream order, elevation, channel slope, catchment size, and codes for distinct or disturbed channel types). GRiMeDB includes over 24,000 records of CH4 concentration and greater than 8,000 flux measurements from over 5,000 unique sites, most of which are resolved to the daily time scale.
XAlkeneDB: A database illuminating the electronic ground and excited state quantum chemical features of ethene, propene and butene
<div> <div> <div> <p>The dataset associated with this research has been published in <a href="https://pubs.rsc.org/en/content/articlelanding/2024/sc/d4sc04164j" target="_blank" rel="noopener"> Chem. Sci., 2024,15, 15880-15890.</a> Please cite this journal article when using the data.</p> </div> </div> </div>
Chemical data accompanying the manuscript "Chromium cycling in redox-stratified basins challenges δ53Cr paleoredox proxy applications" in Geophysical research Letters
<p>Water column and sediment chromium concentration and stable isotope data and ancillary metal data from Lake Cadagno, Switzerland. These data accompany a manuscript by the same authors in Geophysical Research Letters (doi: 10.1029/2022GL099154).</p> <p> </p> <p>The associated CTD data are available in the following Zenodo dataset: Sepúlveda Steiner, O., Carlino, C., Haizmann, E., Roman, S., Wüest, A., & Bouffard, D. (2022). Lake Cadagno 2017 CTD and water quality monitoring [Data set]. Zenodo. <a href="http://doi.org/10.5281/zenodo.7127882">http://doi.org/10.5281/zenodo.7127882</a></p>
S71 | CECSCREEN | HBM4EU CECscreen: Screening List for Chemicals of Emerging Concern Plus Metadata and Predicted Phase 1 Metabolites
<p>This is the collection associated with list S71 CECSCREEN HBM4EU CECscreen: Screening List for Chemicals of Emerging Concern Plus Metadata and Predicted Phase 1 Metabolites<strong> </strong>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>CECScreen is part of the HBM4EU project (coord. UBA) > WP16 "emerging chemicals" (lead INRA, JP Antignac/L Debrauwer) > Task 16.1 (lead IRAS, J Vlanderen / R Vermeulen) > Main contributor (J Meijer) > Involved Partners (M Lamoree, T Hamers, S Hutinet, A, Covaci, C Huber, M Krauss, DI Walker, EL Schymanski). Further details in Meijer et al (2021) DOI: <a href="https://doi.org/10.1016/j.envint.2021.106511">10.1016/j.envint.2021.106511</a>. Dataset DOI: <a href="https://doi.org/10.5281/zenodo.3956586">10.5281/zenodo.3956586</a>.</p> <p>Update 23/7/2020 (v0.1.1): updated MetFrag files to remove elements causing errors (Os, Pd, Ag, Be). Update 8 Nov 2022 (v0.1.2) removed new lines in several synonyms as detected at BioHackEU22.</p>
Greenhouse gas partial pressure (CO2, CH4, N2O) and environmental variables (physical, chemical, and biological) measured in urban ponds of Barcelona during summer and winter (2023-2024)
This dataset provides information on the partial pressure of greenhouse gases (CO₂, CH₄, and N₂O) measured in 41 artificial urban ponds—28 naturalized and 13 non-naturalized—using the headspace technique. Additionally, GPS coordinates, as well as physical, chemical, and biological variables for each pond, are included. Data were collected during the summer and winter seasons, during daytime. Furthermore, a subset of 16 ponds (8 naturalized and 8 non-naturalized) was also sampled at night in both seasons. All samples were taken from the water surface.
Physical and chemical data for various lakes near Toolik Research Station, Arctic LTER. Summer 1975 to 1989.
Decadal file describing the physical lake parameters recorded at various lakes near Toolik Research Station during summers from 1975 to 1989. Depth profiles at the sites of physical measures were collected in situ. Values measured included temperature, conductivity, pH, dissolved oxygen, Chlorophyll A, Secchi disk depth and PAR. Note that some sample depths also have additional parameters measured and available in separate files for water chemistry and primary production.
Physical and chemical data for various lakes near Toolik Research Station, Arctic LTER. Summer 2010 to 2021
Decadal file describing the physical/chemical values recorded at various lakes near Toolik Research Station. Sample site descriptors include site, date, time, depth. Depth profiles of physical measures collected in situ with Hydrolab Datasonde in the field include temperature, conductivity, pH, dissolved oxygen in both percent saturation and mg/l, SCUFA chlorophyll-a values in both volts and µg/l, and PAR.
Biocomplexity at North Temperate Lakes LTER; Coordinated Field Studies: Chemical Limnology 2001 - 2004
Chemical Limnology data collected for Biocomplexity Project; Landscape Context - Coordinated Field Studies Replicate chemical samples were pumped from the surface water (0.5m depth) and secchi depth was recorded at each lake. Temperature/dissolved oxygen profiles were taken throughout the water column at one meter intervals on all lakes. For more detail see the Water Sampling Protocol. Sampling Frequency: During 2001, temperature/dissolved oxygen profiles and secchi depths were taken twice during the stratified summer period. Chemistry samples were only taken once during the 2001 stratified period. From 2002 through 2004, all chemical and physical water samples were taken once during June (or resampled during the stratified period if June samples were bad). All lakes in which color, DIC/DOC, and chlorophyll samples were taken in 2001 were resampled in 2002 due to error in collection and/or analysis. Number of sites: 62 Vilas County lakes were sampled from 2001-2004 (approximately 15 different lakes each year).
Cascade Project at North Temperate Lakes LTER: Physical and Chemical Limnology 1984 - 2007
Physical and chemical variables are measured at one central station near the deepest point of each lake. In most cases these measurements are made in the morning (0800 to 0900). Vertical profiles are taken at varied depth intervals. Chemical measurements are sometimes made in a pooled mixed layer sample (PML); sometimes in the epilimnion, metalimnion, and hypolimnion; and sometimes in vertical profiles. In the latter case, depths for sampling usually correspond to the surface plus depths of 50percent, 25percent, 10percent, 5percent and 1percent of surface irradiance. The 1991-1995 chemistry data obtained from the Lachat auto-analyzer. Like the process data, there are up to seven samples per sampling date due to Van Dorn collections across a depth interval according to percent irradiance. Voichick and LeBouton (1994) describe the autoanalyzer procedures in detail. Methods for 1984-1990 were described by Carpenter and Kitchell (1993) and methods for 1991-1997 were described by Carpenter et al. (2001). Carpenter, S.R. and J.F. Kitchell (eds.). 1993. The Trophic Cascade in Lakes. Cambridge University Press, Cambridge, England. Carpenter, S.R., J.J. Cole, J.R. Hodgson, J.F. Kitchell, M.L. Pace,D. Bade, K.L. Cottingham, T.E. Essington, J.N. Houser and D.E. Schindler. 2001. Trophic cascades, nutrients and lake productivity: whole-lake experiments. Ecological Monographs 71: 163-186. Number of sites: 8
Fe chemical speciation collected using trace metal rosette in the Southern Ocean during the austral summer of 2016/2017, on board the Antarctic Circumnavigation Expedition.
<p><strong>Dataset abstract</strong></p> <p>Fe chemical speciation of filtered seawater data are presented in this dataset, resulting from samples collected from a trace metal rosette on board the Antarctic Circumnavigation Expedition (ACE). During the austral summer of 2016/2017, seawater samples were collected from the Atlantic and Indian Ocean sectors of the Southern Ocean and dissolved Fe concentration, iron-binding organic ligands concentration and the conditional stability constant of Fe’ are presented here.</p> <p><strong>Dataset contents</strong></p> <ul> <li>ace_fe_chemical_speciation.csv, data file, comma-separated values</li> <li>figure1.pdf, metadata, portable document format</li> <li>data_file_header.txt, metadata, text</li> <li>README.txt, metadata, text</li> </ul> <p><strong>Dataset license</strong></p> <p>This Fe chemical speciation dataset from ACE is made available under the Creative Commons Attribution 4.0 International License (CC BY 4.0) whose full text can be found at https://creativecommons.org/licenses/by/4.0/</p>
Data set for the journal article ''Nanoscale chemical reaction exploration with a quantum magnifying glass''
<div>This data set includes the raw data of the esterification and hydrogenation discussed in the journal article alongside with the Scine Puffin Singularity container, steering protocol files, Swoose parameters, (pre-)releases of the software, and Python scripts for individual steps without the graphical user interface to reproduce the data.</div>
Raw data mzXML and MATLAB code for Variation in chemical composition of dissolved organic matter during the winter to spring transition in the northern Barents Sea
<p>MATLAB code and raw data mzXML for Variation in chemical composition of dissolved organic matter during the winter to spring transition in the northern Barents Sea.</p> <p>Seawater samples were collected during three distinct periods: early winter (December 2019), late winter (March 2021), and spring (May 2021). The sampling transect extended from the northern Barents Sea into the Nansen Basin (76°N – 83°N) as part of <em>The Nansen Legacy</em> project (Research Council of Norway, RCN #276730). The molecular composition of dissolved organic matter (DOM) was analyzed using an Orbitrap mass spectrometer.</p>
Non-refractory particulate sulfate and chloride data from a time of flight aerosol chemical speciation monitor around the Southern Ocean in the austral summer of 2016/17, during the Antarctic Circumnavigation Expedition (ACE).
<p><strong>Dataset abstract</strong></p> <p>The Antarctic Circumnavigation Expedition (ACE) campaign was conducted between 20th December 2016 and 19th March 2017. The time of flight aerosol chemical speciation monitor (ToF-ACSM, Aerodyne Research Inc.) was deployed. It is capable of providing 10-minute resolution chemical compositions of NR-PM1 (non-refractory particulate matter with aerodynamic diameter smaller than 1 µm), including sulphate, nitrate, ammonium and organics. Chloride is refractory and can only be measured qualitatively, that is relative changes in intensity are trustworthy while absolute concentrations are a clear underestimation, because most of the chloride is in refractory form as part of sea salt in the marine environment. Since this ACSM dataset was collected on the ship, the ship exhaust will occasionally interfere with the natural signal. Therefore data gaps exist. The overall concentrations of particulate organics, nitrate and ammonium remained low, mostly below detection limit, except during the polluted periods. Thus, we do not report these three components. Only sulphate can be retrieved as a quantitative variable from this dataset.</p> <p>This dataset provides limited information on the chemical composition of sub-micron non-refractory aerosol in the Southern Ocean and gives hints on potential sources. Chloride clearly reflects the contribution of sea salt to the aerosol population. This can be checked by relating the particulate chloride to wind speed (Landwehr et al., 2019; 10.5281/zenodo.3379590) and particles with large diameters (Schmale et al., 2019; 10.5281/zenodo.2636709). Particulate sulphate may originate from a variety of sources: sea salt (minor contribution), anthropogenic emissions and natural marine emissions of dimethylsulfide, which is converted to SO2 and sulphuric acid in the atmosphere and can subsequently partition into the particle phase via gas-phase or aqueous phase reactions (Schmale et al., 2019).</p> <p><strong>Dataset contents</strong></p> <ul> <li>raw_chl_SO4_mz_55_57_manual_with_flags.csv, data file, comma-separated values</li> <li>README.txt, metadata, text</li> <li>data_file_header.txt, metadata, text</li> <li>calibration_info.csv, metadata, comma-separated values</li> </ul>
Chemical structures, Cell Painting and transcriptional profiles for compound bioactivity prediction.
<p>This is the related data, both input and produced for the paper <a href="https://doi.org/10.1101/2020.12.15.422887">"Predicting compound activity from phenotypic profiles and chemical structures"</a>.</p> <p>This data can be merged with <a href="https://github.com/CaicedoLab/2023_Moshkov_NatComm">paper's GitHub repository</a> for reproduction.</p> <p>Folders and files and are described below:</p> <pre><code>├── assay_data ├── assay_matrix_discrete_270_assays.csv Assay matrix with hits for assays (270) and compounds (16170). Note that this is the final file that we used to produce splits. ├── assay_metadata.csv Assay metadata ├── broad_ids.txt List of broad ids used in this study. That is an unfiltered list of compounds required by some analysis scripts. ├── smiles.txt Same as broad_ids.txt, but SMILES strings. ├── feature_data (for 16978 compounds, can be masked with ./misc/compounds16978to16170.npy) ├── cp.npz Classical chemical features ├── ge.npz Gene expression features ├── ge_scale.npz Gene expression scaled features ├── mo.npz Morphology features (not batch corrected) ├── mobc.npz Morphology features (batch corrected) ├── misc ├── compound_analysis.npz Compounds in the dataset identified as PAINS ├── compounds16978to16170.npy Used to filter features from the bigger set of compounds to the final one ├── fingerprints.npz Calculated fingerprints of compounds, those were then used to calculate similarity ├── similarity_fingerprints.npz Similarity matrix for compounds (16978) ├── population_normalized.csv.gz Well-level morphological profiles that were used for batch-correction ├── Table for PUMA Excel file with additional data and plots ├── predictions ├── scaffold_median(mean)_AUC.csv Aggregated median(mean) AUC scores over scaffold-based cross-validation splits. In the paper, median results were reported. ├── scaffold_median(mean)_EF.csv Aggregated median(mean) enrichment factor (EF) over scaffold-based cross-validation splits. In the paper, median results were reported. ├── toprank_chemical_cv{}_hitsnorm.csv Those files are needed to create enrichment plots and contain hit rate and top rank hit rate. ├── Each folder here stands for an experiment type, the number in the folder name is a number of the split. Inside each folder there are the following elements: ├── predictions Folder with predictions for each assay-compound pair for each modality ├── 2022_01_evaluation_all_data.csv File with AUC scores for each assay for the test set in the split ├── 2022_01_evaluation_all_data_EF.csv File with enrichment factor (EF) values for each assay for the test set in the split. Those files exist only for *chemical* folders. ├── assay_matrix_discrete_train(test)_old_scaff.csv Training and test subsets of data for the split. The first column contains broad_id. ├── assay_matrix_discrete_train(test)_old_scaff.csv Same, but SMILES strings in the first column. Those files are used as input to ChemProp! Experiments in this folder are the following: - chemical Scaffold-based 5-fold cross-validation splits, the main results in the paper are reported with this series of experiments. - chemical_bal Same splits as in chemical, but training were run with ChemProp built-in data balancing. - chemical_st Same splits as in chemical, but separate models were trained for each assay. - CV Random 5-fold cross-validation splits. - GE 5-fold cross-validation splits based on same-size clustering of gene expression features. - MOBC 5-fold cross-validation splits based on same-size clustering of batch-corrected morphology features. - random 10 random splits, ~80% of compounds in the training set and the rest in the test set. ├── splitting This folder contains numpy files which help to match compounds and features to create training and test sets for a split, which can be reused in the analysis notebook for data preparation. ├── scaffold_based_split.npz Splitting for scaffold-based splits. ├── random_split_{}.npz Random split indices of test set compounds (10 files). ├── cross_validation_indicies.npz Indices for random cross-validation splits ├── GE_clusters_size_constrained.npz Indicies of clusters of same-size clustering for gene-expression features. ├── MOBC_clusters_size_constrained.npz Indices of clusters of same-size clustering for batch-corrected morphology features.</code></pre> <p> </p>
Datasets for evaluating scalable supervised learning for synthesize-on-demand chemical libraries
<p>This repository contains datasets for the manuscript "Evaluating scalable supervised learning for synthesize-on-demand chemical libraries":</p> <ul> <li><strong>ams_all_preds.csv.gz</strong>: The AMS dataset predictions when using an RF or baseline model trained on the training dataset. Includes the predicted score and rank from each model for each compound. We started with 8,434,707 AMS compounds and detected that 247,025 were in the LC or MLPCN training data. These were removed from the AMS list, leaving 8,187,682 compounds to score. The compound matching was done on the SMILES that we canonicalized in rdkit.</li> <li><strong>ams_order_results.csv.gz</strong>: Information about the 1,024 compounds purchased from the AMS library. Excludes the 4 AMS compounds that were incompletely dissolved. Includes the chemical feature representation, information from the vendor, RF and baseline model predictions, screening results, and clustering results.</li> <li><strong>baseline_weight.npy</strong>: The saved Similarity Baseline model, which consists of the active compounds in the training data. This model was used to score the AMS library. See the <a href="https://github.com/gitter-lab/pria-ams-enamine">GitHub repository</a> for code to load the model and make predictions on new compounds.</li> <li><strong>cdd_training_data.tar.gz</strong>: The LC1234 and MLPCN PriA-SSB screening data exported from CDD.</li> <li><strong>enamine_costs_clustered_v3_with_nneighbor.csv.gz</strong>: Contains 5,620 Enamine compounds that were selected based on the RF prediction score and availability. This file also contains the Taylor-Butina cluster ID when clustering the training compounds, 1,024 tested AMS compounds, and top-ranked Enamine compounds at a 0.4 threshold. The nearest neighbor compounds in the training and AMS sets are also included along with compound information from Enamine, RF model scores, and chemical feature representations.</li> <li><strong>enamine_dose_response_curve_plots.xlsx</strong>: Images of the dose response curves from all three runs on the 68 Enamine compounds. If a compound was tested multiple times, multiple curves are shown in the same plot. The compound structure images and SMILES are exported from CDD, not generated with RDKit.</li> <li><strong>enamine_dose_response_curves.tsv</strong>: The dose response curve summaries from all three runs on the 68 Enamine compounds. If a compound was tested multiple times, only the highest-quality dose response curve was used.</li> <li><strong>enamine_final_list.csv.gz</strong>: The final 100 filtered compounds from <code>enamine_top_10000.csv.gz</code>. Contains compound information from Enamine as well as RF model scores, chemical feature representations, and clustering results.</li> <li><strong>enamine_PriA-SSB_dose_response_data.tar.gz</strong>: The dose response screening data from all three runs on the 68 Enamine compounds. The 2021-06-16 run was originally screened on 2020-08-24. 2021-06-16 is the date the compound identities were corrected. This run contains two 1,536 well plates.</li> <li><strong>enamine_top_10000.csv.gz</strong>: Top 10,000 predictions from the Enamine REAL dataset using the selected RF model. Contains compound information from Enamine as well as RF model scores, chemical feature representations, and clustering results.</li> <li><strong>master_df.csv.gz</strong>: The output of preprocessing the files in <code>cdd_training_data.tar.gz</code>. Contains 441,900 rows.</li> <li><strong>random_forest_classification_139.pkl</strong>: The saved RF classification model with hyperparameter ID 139. This model was used to score the AMS and Enamine REAL libraries. See the <a href="https://github.com/gitter-lab/pria-ams-enamine">GitHub repository</a> directory for code to load the model and make predictions on new compounds.</li> <li><strong>train_ams_real_cluster.csv.gz</strong>: Contains cluster IDs for Taylor-Butina clustering at a 0.4 threshold applied to the training compounds, 1,024 tested AMS compounds, and top-ranked compounds from Enamine. Includes the chemical features, dataset to which the compound belongs, leader compound for each cluster, and whether the compound is a known hit.</li> <li><strong>training_df_single_fold.csv.gz</strong>: This is all ten folds in <code>training_folds.tar.gz</code> merged for convenience. Contains 427,300 compounds.</li> <li><strong>training_df_single_fold_with_ams_clustering.csv.gz</strong>: Contains cluster IDs for Taylor-Butina clustering applied to the 427,300 training compounds and the 1,024 tested AMS compounds. Different clustering results are shown at the 0.2, 0.3, and 0.4 thresholds. Includes the leader compound for each cluster. Although the training and AMS compounds were clustered jointly, only the training compounds' clusters are shown. The AMS compounds' clusters are in <code>ams_order_results.csv.gz</code>.</li> <li><strong>training_folds.tar.gz</strong>: The LC1234 and MLPCN training data split into ten folds. This dataset with 427,300 compounds was used for cross validation and model selection. This dataset is derived from <code>master_df.csv.gz.</code></li> </ul> <p>If you use these datasets in a publication, please cite:</p> <p>Moayad Alnammi, Shengchao Liu, Spencer S. Ericksen, Gene E. Ananiev, Andrew F. Voter, Song Guo, James L. Keck, F. Michael Hoffmann, Scott A. Wildman, Anthony Gitter. <a href="https://doi.org/10.1021/acs.jcim.3c00912">Evaluating scalable supervised learning for synthesize-on-demand chemical libraries</a>. <em>Journal of Chemical Information and Modeling</em> 2023.</p> <p>See PubChem AID <a href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1272365">1272365</a>, AID <a href="https://pubchem.ncbi.nlm.nih.gov/bioassay/1918986">1918986</a>, and the associated publications for details about the PriA-SSB screening data. The screening datasets were compiled from three separate sources that should all be cited if the training dataset is used in a publication:</p> <ul> <li>Moayad Alnammi, Shengchao Liu, Spencer S. Ericksen, Gene E. Ananiev, Andrew F. Voter, Song Guo, James L. Keck, F. Michael Hoffmann, Scott A. Wildman, Anthony Gitter. <a href="https://doi.org/10.1021/acs.jcim.3c00912">Evaluating scalable supervised learning for synthesize-on-demand chemical libraries</a>. <em>Journal of Chemical Information and Modeling</em> 2023.</li> <li>Shengchao Liu<sup>+</sup>, Moayad Alnammi<sup>+</sup>, Spencer S. Ericksen, Andrew F. Voter, Gene E. Ananiev, James L. Keck, F. Michael Hoffmann, Scott A. Wildman, Anthony Gitter. <a href="https://doi.org/10.1021/acs.jcim.8b00363">Practical model selection for prospective virtual screening</a>. <em>Journal of Chemical Information and Modeling</em> 2018.</li> <li>Andrew F. Voter<sup>+</sup>, Michael P. Killoran<sup>+</sup>, Gene E. Ananiev, Scott A. Wildman, F. Michael Hoffmann, James L. Keck. <a href="https://doi.org/10.1177/2472555217712001">A high-throughput screening strategy to identify inhibitors of SSB protein–protein interactions in an academic screening facility</a>. <em>SLAS Discovery</em> 2018.</li> </ul> <ul> </ul>
S33 | SOLUTIONSMLOS | Chemicals used for Modelling in SOLUTIONS
<p>This is the collection associated with list S33 SOLUTIONSMLOS 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>S33 | SOLUTIONSMLOS | <strong>Chemicals used for Modelling in SOLUTIONS</strong></p> <p>SOLUTIONSMLOS contains the 6462 chemicals used for modelling in the SOLUTIONS project (<a href="http://www.solutions-project.eu/">www.solutions-project.eu/</a>), provided by Jaroslav Slobodnik (EI).</p> <p>Update 14 Nov 2019: added CSV file. 6 Feb. 2020 CSV with corrected SMILES entries for PubChem import. 6 Nov 2020 structure fix for CAS 111360-16-8 (reported by Leon, PubChem). 17 July 2022: more SMILES fixes, plus one InChIKey change. 18 June 2023: one more SMILES fix (YLMOTKLYENPQLK-VMPITWQZSA-N) in CSV only.</p>
Long-term trends in pesticide residues and physical chemical parameters of superficial water samples with accompanying macro-benthic invertebrate community surveys from the Palo Verde National Park, Costa Rica: 1993-1994; 2001; 2004-2005; 2009-2011
During the years 1993-1994, 2001, 2003-2005 and 2009-2011, the Central American Institute for Studies on Toxic Substances (IRET-UNA) executed independent research projects which quantified the presence of pesticide residues on superficial water samples from the Palo Verde National Park (PVNP) and surrounding areas. The PVNP (5460 sq km) is a RAMSAR wetland of international importance, which has been subjected to pesticide pressure from agricultural fields (mainly rice and sugarcane) since the 1960s and 1970s. In 1993, the PVNP wetlands were placed on the RAMSAR Montreux Record, indicating that it was considered an “impaired ecosystem” due to ecotoxicology concerns. Water is the key component of all issues regarding the biodiversity, management, restoration, and economic development of this region. Therefore, water quality is a critical component of many social ecological discussions and research efforts. This data package contains uniform pesticide, biological and water quality data from all PVNP wetland projects (1993- 2011) in order to present long-term trends in the environmental water quality and accompanying biological patterns for this conservation area. Study sites were spatially determined to compare clean upstream waters with a gradient of pesticide-affected waters. Superficial water samples were collected at various sites for chemical (pesticide) analysis and water quality parameters were recorded in situ for environmental monitoring. Corresponding biological sampling was completed to survey benthic macroinvertebrate communities and compare with local eco-toxicological profiles. This data package contains information from four separate projects.
Chemical characteristics of dissolved organic matter in an oligotrophic subtropical wetland/estuary ecosystem, Everglades National Park (FCE), South Florida from December 2001 to January 2002
The objective of this study was to investigate in detail the molecular characteristics of DOM in a sub-tropical, oligotrophic aquatic environment, namely the Florida coastal Everglades, along a freshwater wetland, mangrove fringe to estuarine transect. For this purpose, surface waters from five sites along Taylor Slough ranging from freshwater marsh to mangrove ecotone environments, as well as three sites within the Florida Bay estuary were collected for analyses. Fluorescence properties of DOM were measured for a quick assessment of DOM quality. Ultrafiltered DOM samples (UDOM; less than 0.7 um, greater than 1000 Da) were concentrated and freeze dried for the determination of bulk C composition, lignin-phenol concentration, and neutral sugar composition. These molecular characteristics were investigated by 13C-NMR spectroscopy, TMAH thermochemolysis, and hydrolysis with trifluoroacetic acid (TFA), respectively. Furthermore, UDOM samples were classified by cluster analysis based on their pyrolysis products obtained via flash pyrolysis-GC/MS.
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.