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Found 32 result(s)
Chempound is a new generation repository architecture based on RDF, semantic dictionaries and linked data. It has been developed to hold any type of chemical object expressible in CML and is exemplified by crystallographic experiments and computational chemistry calculations. In both examples, the repository can hold >50k entries which can be searched by SPARQL endpoints and pre-indexing of key fields. The Chempound architecture is general and adaptable to other fields of data-rich science. The Chempound software is hosted at http://bitbucket.org/chempound and is available under the Apache License, Version 2.0
The DOE Data Explorer (DDE) is an information tool to help you locate DOE's collections of data and non-text information and, at the same time, retrieve individual datasets within some of those collections. It includes collection citations prepared by the Office of Scientific and Technical Information, as well as citations for individual datasets submitted from DOE Data Centers and other organizations.
The ZINC Database contains commercially available compounds for structure based virtual screening. It currently has compounds that can simply be purchased. It is provided in ready-to-dock, 3D formats with molecules represented in biologically relevant forms. It is available in subsets for general screening as well as target-, chemotype- and vendor-focused subsets. ZINC is free for everyone to use and download at the website zinc.docking.org.
Country
nmrXiv is an open, FAIR and consensus-driven NMR spectroscopy data repository and analysis platform. We archive raw and processed NMR data, providing support for browsing, search, analysis, and dissemination of NMR data worldwide.
MassBank of North America (MoNA) is a metadata-centric, auto-curating repository designed for efficient storage and querying of mass spectral records. It intends to serve as a the framework for a centralized, collaborative database of metabolite mass spectra, metadata and associated compounds. MoNA currently contains over 200,000 mass spectral records from experimental and in-silico libraries as well as from user contributions.
Country
sciencedata.dk is a research data store provided by DTU, the Danish Technical University, specifically aimed at researchers and scientists at Danish academic institutions. The service is intended for working with and sharing active research data as well as for safekeeping of large datasets. The data can be accessed and manipulated via a web interface, synchronization clients, file transfer clients or the command line. The service is built on and with open-source software from the ground up: FreeBSD, ZFS, Apache, PHP, ownCloud/Nextcloud. DTU is actively engaged in community efforts on developing research-specific functionality for data stores. Our servers are attached directly to the 10-Gigabit backbone of "Forskningsnettet" (the National Research and Education Network of Denmark) - implying that up and download speed from Danish academic institutions is in principle comparable to those of an external USB hard drive. Data store for research data allowing private sharing and sharing via links / persistent URLs.
PDBe is the European resource for the collection, organisation and dissemination of data on biological macromolecular structures. In collaboration with the other worldwide Protein Data Bank (wwPDB) partners - the Research Collaboratory for Structural Bioinformatics (RCSB) and BioMagResBank (BMRB) in the USA and the Protein Data Bank of Japan (PDBj) - we work to collate, maintain and provide access to the global repository of macromolecular structure data. We develop tools, services and resources to make structure-related data more accessible to the biomedical community.
ChemSpider is a free chemical structure database providing fast access to over 58 million structures, properties and associated information. By integrating and linking compounds from more than 400 data sources, ChemSpider enables researchers to discover the most comprehensive view of freely available chemical data from a single online search. It is owned by the Royal Society of Chemistry. ChemSpider builds on the collected sources by adding additional properties, related information and links back to original data sources. ChemSpider offers text and structure searching to find compounds of interest and provides unique services to improve this data by curation and annotation and to integrate it with users’ applications.
The Gulf of Mexico Research Initiative Information and Data Cooperative (GRIIDC) is a team of researchers, data specialists and computer system developers who are supporting the development of a data management system to store scientific data generated by Gulf of Mexico researchers. The Master Research Agreement between BP and the Gulf of Mexico Alliance that established the Gulf of Mexico Research Initiative (GoMRI) included provisions that all data collected or generated through the agreement must be made available to the public. The Gulf of Mexico Research Initiative Information and Data Cooperative (GRIIDC) is the vehicle through which GoMRI is fulfilling this requirement. The mission of GRIIDC is to ensure a data and information legacy that promotes continual scientific discovery and public awareness of the Gulf of Mexico Ecosystem.
With the creation of the Metabolomics Data Repository managed by Data Repository and Coordination Center (DRCC), the NIH acknowledges the importance of data sharing for metabolomics. Metabolomics represents the systematic study of low molecular weight molecules found in a biological sample, providing a "snapshot" of the current and actual state of the cell or organism at a specific point in time. Thus, the metabolome represents the functional activity of biological systems. As with other ‘omics’, metabolites are conserved across animals, plants and microbial species, facilitating the extrapolation of research findings in laboratory animals to humans. Common technologies for measuring the metabolome include mass spectrometry (MS) and nuclear magnetic resonance spectroscopy (NMR), which can measure hundreds to thousands of unique chemical entities. Data sharing in metabolomics will include primary raw data and the biological and analytical meta-data necessary to interpret these data. Through cooperation between investigators, metabolomics laboratories and data coordinating centers, these data sets should provide a rich resource for the research community to enhance preclinical, clinical and translational research.
The aim of the EPPO Global Database is to provide in a single portal for all pest-specific information that has been produced or collected by EPPO. The full database is available via the Internet, but when no Internet connection is available a subset of the database called ‘EPPO GD Desktop’ can be run as a software (now replacing PQR).
MassBank is the first public repository of mass spectral data for sharing them among scientific research community. MassBank data are useful for the chemical identification and structure elucidation of chemical comounds detected by mass spectrometry.MassBank system is originally designed for public sharing of reference mass spectra for metabolite identification. It is also useful for their in-house or local sharing. Recently it finds another application; sharing mass spectra of unknown metabolites for metabolite profiling. The IPB is operating the first european MassBank site, that is part of the consortial MassBank Project. You can access both the set of IPB Tandem-MS and Ion Trap spectra, as well as the other massbank sites.
FAIR & long-term storage of research data from computational materials science, or from experimental materials science that is of relevance to simulations. Complementary tools available to explore the full provenance of the calculations and to perform simulations or data analytics in the cloud.
Database of mass spectra of known, unknown and provisionally identified substances. MassBank is the first public repository of mass spectral data for sharing them among scientific research community. MassBank data are useful for the chemical identification and structure elucidation of chemical compounds detected by mass spectrometry.
The purpose of the Dataset Catalogue is to enhance discovery of GNS Science datasets. At a minimum, users will be able to determine whether a dataset on a specific topic exists and then whether it pertains to a specific place and/or a specific date or period. Some datasets include a web link to an online resource. In addition, contact details are provided for the custodian of each dataset as well as conditions of use.
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The institutional data repository DOREL - DOnnées de REcherche Lorraines - is a tool for referencing the scientific production of the University of Lorraine as well as a space for publishing data sets produced within its research units. It is a multidisciplinary repository, developed with the Dataverse software.
Country
The CSIRO National Collections and Marine Infrastructure (NCMI) Information and Data Centre has managed marine data for Australia's government research organisation for over 30 years. They have an enduring archive of marine and climate research data, and regularly publish data (including physical, chemical, bathymetric and biological data) collected on board RV Investigator as part of the Marine National Facility. Data from the MNF is freely and publicly available.
Apollo (previously DSpace@Cambridge) is the University of Cambridge’s Institutional Repository (IR), preserving and providing access to content created by members of the University. The repository stores a range of content and provides different levels of access, but its primary focus is on providing open access to the University’s research publications.