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Found 24 result(s)
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SDBS is an integrated spectral database system for organic compounds, which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum.
The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. These data can serve as benchmarks for testing and parameterization of other computational methods.
Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing the results of over one million x-ray and neutron diffraction analyses this unique database of accurate 3D structures has become an essential resource to scientists around the world. The CSD records bibliographic, chemical and crystallographic information for:organic molecules, metal-organic compounds whose 3D structures have been determined using X-ray diffraction, neutron diffraction. The CSD records results of: single crystal studies, powder diffraction studies which yield 3D atomic coordinate data for at least all non-H atoms. In some cases the CCDC is unable to obtain coordinates, and incomplete entries are archived to the CSD. The CSD includes crystal structure data arising from: publications in the open literature and Private Communications to the CSD (via direct data deposition). The CSD contains directly deposited data that are not available anywhere else, known as CSD Communications.
-----<<<<< The repository is no longer available. This record is out-dated. >>>>>----- The Clean Energy Project Database (CEPDB) is a massive reference database for organic semiconductors with a particular emphasis on photovoltaic applications. It was created to store and provide access to data from computational as well as experimental studies, on both known and virtual compounds. It is a free and open resource designed to support researchers in the field of organic electronics in their scientific pursuits. The CEPDB was established as part of the Harvard Clean Energy Project (CEP), a virtual high-throughput screening initiative to identify promising new candidates for the next generation of carbon-based solar cell materials.
nmrshiftdb is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license. Please consult the documentation for more detailed information. nmrshiftdb2 is the continuation of the NMRShiftDB project with additional data and bugfixes and changes in the software.
>>>!!!<<< the repository is offline >>>!!!<<< The data is included in: https://nanohub.org/groups/nanomaterialregistry The Nanomaterial Registry is a publicly available repository for curated research data on nanomaterials, including their physico-chemical characteristics and their interactions with biological and environmental systems.
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More than 25 years ago FIZ Karlsruhe started depositing crystal structure data linked to publications in German journals. At that time it was irrelevant whether the deposited structures were organic or inorganic. Today FIZ Karlsruhe is responsible for storing the structure data of inorganic compounds. Organic structure data are stored by the Cambridge Crystallographic Data Center. Nowadays many publishers inform their authors that in parallel to a publication in a scientific journal, crystal structure data should also be stored in the Crystal Structure Depot at FIZ Karlsruhe. A CSD number will be assigned to the data for later reference in the publication. The data can then be ordered from the Crystal Structure Depot at FIZ Karlsruhe.
The Emissions Database for Global Atmospheric Research (EDGAR) provides independent estimates of the global anthropogenic emissions and emission trends, based on publicly available statistics, for the atmospheric modeling community as well as for policy makers. This scientific independent emission inventory is characterized by a coherent world historical trend from 1970 to year x-3, including emissions of all greenhouse gases, air pollutants and aerosols. Data are presented for all countries, with emissions provided per main source category, and spatially allocated on a 0.1x0.1 grid over the globe.
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Store.Synchrotron is a fully functional, cloud computing based solution to raw X-ray data archival and dissemination at the Australian Synchrotron, largest stand-alone piece of scientific infrastructure in the southern hemisphere. Store.Synchrotron represents the logical extension of a long-standing effort in the macromolecular crystallography community to ensure that satisfactory evidence is provided to support the interpretation of structural experiments.
>>>!!!<<< Ecological Archives through the end of 2015 will be hosted on FigShare once the transition to publishing with Wiley is completed. Thereafter, supplemental material may be hosted on Wiley Online, and/or data deposited with FigShare, Dryad, and other repositories. >>>!!!<<< Ecological Archives publishes materials that are supplemental to articles that appear in the ESA journals (Ecology, Ecological Applications, Ecological Monographs, Ecosphere, Ecosystem Health and Sustainability and Bulletin of the Ecological Society of America), as well as peer-reviewed data papers with abstracts published in the printed journals. Three kinds of publications appear in Ecological Archives: appendices, supplements, and data papers.
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The National Pollutant Release Inventory (NPRI) is Canada's legislated, publicly accessible inventory of pollutant releases (to air, water and land), disposals and transfers for recycling. It is a key resource for: identifying pollution prevention priorities; supporting the assessment and risk management of chemicals, and air quality modelling; helping develop targeted regulations for reducing releases of toxic substances and air pollutants; encouraging actions to reduce the release of pollutants into the environment; and improving public understanding. The NPRI comprises: Information reported by facilities and published by Environment and Climate Change Canada under the authority of Sections 46 – 50 of the Canadian Environmental Protection Act, 1999 (CEPA 1999); and Comprehensive emission summaries and trends for key air pollutants, based on facility-reported data and emission estimates for other sources such as motor vehicles, residential heating, forest fires and agriculture. For the latest reporting year, 7,708 facilities reported to the NPRI on more than 300 listed substances. Comprehensive air pollutant emission summaries and trends were compiled by Environment and Climate Change Canada for criteria air contaminants (the main pollutants contributing to smog, acid rain and/or poor air quality), selected heavy metals and persistent organic pollutants.
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.
SureChemOpen is a free resource for researchers who want to search, view and link to patent chemistry. For end-users with professional search and analysis needs, we offer the fully-featured SureChemPro. For enterprise users, SureChemDirect provides all our patent chemistry via an API or a data feed. The SureChem family of products is built upon the Claims® Global Patent Database, a comprehensive international patent collection provided by IFI Claims®. This state of the art database is normalized and curated to provide unprecedented consistency and quality.
Including data and software from CrystalEye is this a open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. At present, this is the most comprehensive open resource for small molecule structures, freely available to all scientists in Lithuania and worldwide. Including data and software from CrystalEye, developed by Nick Day at the department of Chemistry, the University of Cambridge under supervision of Peter Murray-Rust.
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>>>!!! <<< 2019-05-15: LogKOW is offline >>>!!!<<< A databank of experimental data about partition coefficients, retrieved from the literature, on over 20.000 organic coumpounds (carbon numbers 1 - 130; gases, liquids and solids). former URL: http://logkow.cisti.nrc.ca/logkow/; http://www.tds-tds.com/c5/application/files/7314/7360/9080/LOGKOWFS2016e.pdf
This database is aimed at provision of structural, bibliographic, taxonomic and related information on plant and fungal carbohydrate structures. The main source of data is a retrospective literature analysis. About 4000 records were imported from CCSD (Carbbank, University of Georgia, Athens, plus NMR data from corresponding publications; structures published before 1995) with subsequent manual curation and approval. The scope is "plant and fungal carbohydrates" and is expected to cover nearly all structures of this class published until 2013. Plant and fungal means that a structure has been found in plants or fungi or obtained by modification of those found in these domains. Carohydrate means a structure composed of any residues linked by glycosidic, ester, amidic, ketal, phospho- or sulpho-diester bonds, in which at least one residue is a sugar or its derivative.
BCSDB database is aimed at provision of structural, bibliographic, taxonomic and related information on bacterial carbohydrate structures. Two key points of this service are: covering - is above 90% in the scope of bacterial carbohydrates. This means the negative search answer remains valuable scientific information. And consistence - we manually check the data, and aim at hight quality error-free content. The main source of data is a retrospective literature analysis. About 25% of data were imported from CCSD (Carbbank, ceased in 1997, University of Georgia, Athens; structures published before 1995) with subsequent manual curation and approval. Current coverage is displayed in red on the top of the left menu. The time lag between publication of new data and their deposition ~ 1 year. The scope is "bacterial carbohydrates" and covers nearly all structures of this class published up to 2016. Bacterial means that a structure has been found in bacteria or obtained by modification of those found in bacteria. Carohydrate means a structure composed of any residues linked by glycosidic, ester, amidic, ketal, phospho- or sulpho-diester bonds, in which at least one residue is a sugar or its derivative.
This is CSDB version 1 merged from Bacterial (BCSDB) and Plant&Fungal (PFCSDB) databases. This database aims at provision of structural, bibliographic, taxonomic, NMR spectroscopic and other information on glycan and glycoconjugate structures of prokaryotic, plant and fungal origin. It has been merged from the Bacterial and Plant&Fungal Carbohydrate Structure Databases (BCSDB+PFCSDB). The key points of this service are: High coverage. The coverage for bacteria (up to 2016) and archaea (up to 2016) is above 80%. Similar coverage for plants and fungi is expected in the future. The database is close to complete up to 1998 for plants, and up to 2006 for fungi. Data quality. High data quality is achieved by manual curation using original publications which is assisted by multiple automatic procedures for error control. Errors present in publications are reported and corrected, when possible. Data from other databases are verified on import. Detailed annotations. Structural data are supplied with extended bibliography, assigned NMR spectra, taxon identification including strains and serogroups, and other information if available in the original publication. Services. CSDB serves as a platform for a number of computational services tuned for glycobiology, such as NMR simulation, automated structure elucidation, taxon clustering, 3D molecular modeling, statistical processing of data etc. Integration. CSDB is cross-linked to other glycoinformatics projects and NCBI databases. The data are exportable in various formats, including most widespread encoding schemes and records using GlycoRDF ontology. Free web access. Users can access the database for free via its web interface (see Help). The main source of data is retrospective literature analysis. About 20% of data were imported from CCSD (Carbbank, University of Georgia, Athens; structures published before 1996) with subsequent manual curation and approval. The current coverage is displayed in red on the top of the left menu. The time lag between the publication of new data and their deposition into CSDB is ca. 1 year. In the scope of bacterial carbohydrates, CSDB covers nearly all structures of this origin published up to 2016. Prokaryotic, plant and fungal means that a glycan was found in the organism(s) belonging to these taxonomic domains or was obtained by modification of those found in them. Carbohydrate means a structure composed of any residues linked by glycosidic, ester, amidic, ketal, phospho- or sulpho-diester bonds in which at least one residue is a sugar or its derivative.