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Found 18 result(s)

NMRshiftDB

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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.

THEREDA

Thermodynamische Referenz-Datenbasis

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THEREDA (Thermodynamic Reference Database) is a joint project dedicated to the creation of a comprehensive, internally consistent thermodynamic reference database, to be used with suitable codes for the geochemical modeling of aqueous electrolyte solutions up to high concentrations.

FactSage

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FactSage is a fully integrated Canadian thermochemical database system which couples proven software with self-consistent critically assessed thermodynamic data. It currently contains data on over 5000 chemical substances as well as solution databases representing over 1000 non-ideal multicomponent solutions (oxides, salts, sulfides, alloys, aqueous, etc.). FactSage is available for use with Windows.

Atmospheric Chemistry Experiment

ACE

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SCISAT, also known as the Atmospheric Chemistry Experiment (ACE), is a Canadian Space Agency small satellite mission for remote sensing of the Earth's atmosphere using solar occultation. The satellite was launched on 12 August 2003 and continues to function perfectly. The primary mission goal is to improve our understanding of the chemical and dynamical processes that control the distribution of ozone in the stratosphere and upper troposphere, particularly in the Arctic. The high precision and accuracy of solar occultation makes SCISAT useful for monitoring changes in atmospheric composition and the validation of other satellite instruments. The satellite carries two instruments. A high resolution (0.02 cm-¹) infrared Fourier transform spectrometer (FTS) operating from 2 to 13 microns (750-4400 cm-¹) is measuring the vertical distribution of trace gases, particles and temperature. This provides vertical profiles of atmospheric constituents including essentially all of the major species associated with ozone chemistry. Aerosols and clouds are monitored using the extinction of solar radiation at 1.02 and 0.525 microns as measured by two filtered imagers. The vertical resolution of the FTS is about 3-4 km from the cloud tops up to about 150 km. Peter Bernath of the University of Waterloo is the principal investigator. A dual optical spectrograph called MAESTRO (Measurement of Aerosol Extinction in the Stratosphere and Troposphere Retrieved by Occultation) covers the 400-1030 nm spectral region and measures primarily ozone, nitrogen dioxide and aerosol/cloud extinction. It has a vertical resolution of about 1-2 km. Tom McElroy of Environment and Climate Change Canada is the principal investigator. ACE data are freely available from the University of Waterloo website. SCISAT was designated an ESA Third Party Mission in 2005. ACE data are freely available through an ESA portal.

Edmond

The Open Research Data Repository of the Max Planck Society

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Edmond is the institutional repository of the Max Planck Society for public research data. It enables Max Planck scientists to create citable scientific assets by describing, enriching, sharing, exposing, linking, publishing and archiving research data of all kinds. Further on, all objects within Edmond have a unique identifier and therefore can be clearly referenced in publications or reused in other contexts.

Imperial College Research Computing Service Data Repository

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A lightweight digital repository for data based on the concepts of collections of filesets. Both the collection and the fileset are assigned a DOI by the DataCite organisation which can be quoted in articles.

The Cambridge Structural Database

CSD

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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 NIST Reference on Constants, Units, and Uncertainty

Values of Fundamental Physical Constants

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This database gives values of the basic constants and conversion factors of physics and chemistry resulting from the 2002 least-squares adjustment of the fundamental physical constants as published by the CODATA Task Group on Fundamental Constants and recommended for international use by CODATA.

ColabFit Exchange

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The ColabFit Exchange is an online resource for the discovery, exploration and submission of datasets for data-driven interatomic potential (DDIP) development for materials science and chemistry applications. ColabFit's goal is to increase the Findability, Accessibility, Interoperability, and Reusability (FAIR) of DDIP data by providing convenient access to well-curated and standardized first-principles and experimental datasets. Content on the ColabFit Exchange is open source and freely available.

CeR – Central Repository ICTM

CeR – Centralni repozitorijum Instituta za hemiju, tehnologiju i metalurgiju Univerziteta u Beogradu

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CeR – Central Repository is the institutional digital repository of the Institute of Chemistry, Technology and Metallurgy, University of Belgrade. The aim of the repository is to provide open access to publications and other research outputs resulting from the projects implemented by the Institute of Chemistry, Technology and Metallurgy. The repository uses a DSpace-based software platform developed and maintained by the Belgrade University Computer Centre (RCUB).

MassBank Europe

MassBank

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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.

European Zebrafish Resource Center

EZRC

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The EZRC at KIT houses the largest experimental fish facility in Europe with a capacity of more than 300,000 fish. Zebrafish stocks are maintained mostly as frozen sperm. Frequently requested lines are also kept alive as well as a selection of wildtype strains. Several thousand mutations in protein coding genes generated by TILLING in the Stemple lab of the Sanger Centre, Hinxton, UK and lines generated by ENU mutagenesis by the Nüsslein-Volhard lab in addition to transgenic lines and mutants generated by KIT groups or brought in through collaborations. We also accept submissions on an individual basis and ship fish upon request to PIs in Europe and elsewhere. EZRC also provides screening services and technologies such as imaging and high-throughput sequencing. Key areas include automation of embryo handling and automated image acquisition and processing. Our platform also involves the development of novel microscopy techniques (e.g. SPIM, DSLM, robotic macroscope) to permit high-resolution, real-time imaging in 4D. By association with the ComPlat platform, we can support also chemical screens and offer libraries with up to 20,000 compounds in total for external users. As another service to the community the EZRC provides plasmids (cDNAs, transgenes, Talen, Crispr/cas9) maintained by the Helmholtz repository of Bioparts (HERBI) to the scientific community. In addition the fish facility keeps a range of medaka stocks, maintained by the Loosli group.

WorldWideMolecularMatrix

WWMM

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The World Wide Molecular Matrix (WWMM) is an electronic repository for unpublished chemical data. WWMM is an open collection of information of small molecules. The "Matrix" in WWMM is influenced by William Gibson's vision of a cyberinfrastructure where all knowledge is accessible. The WWMM is an experiment to see how far this can be taken for chemical compounds. Although much of the information for a given compound has been Openly published, very little is available in Open electronic collections. The WWMM is aimed at catalysing this approach for chemistry and the current collection is made available under the Budapest Open Archive Initiative (http://www.budapestopenaccessinitiative.org/read).

Marlin Metadata Catalogue

CSIRO NCMI Information and Data Centre

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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.

ThermoML

Representation of Published Experimental Data

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ThermoML presents published experimental data extracted from 5 major journals in the field and links to ThermoML files, which represent experimental thermophysical and thermochemical property data reported in the corresponding articles. At the same time ThermoML is an XML-Based IUPAC Standard for Storage and Exchange of Experimental Thermophysical and Thermochemical Property Data.

Yeast Resource Center

Yeast Resource Center Public Data Repository

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The Yeast Resource Center provides access to data about mass spectrometry, yeast two-hybrid arrays, deconvolution florescence microscopy, protein structure prediction and computational biology. These services are provided to further the goal of a complete understanding of the chemical interactions required for the maintenance and faithful reproduction of a living cell. The observation that the fundamental biological processes of yeast are conserved among all eukaryotes ensures that this knowledge will shape and advance our understanding of living systems.

BindingDB

The Binding Database

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BindingDB is a public, web-accessible knowledgebase of measured binding affinities, focusing chiefly on the interactions of proteins considered to be candidate drug-targets with ligands that are small, drug-like molecules. BindingDB supports medicinal chemistry and drug discovery via literature awareness and development of structure-activity relations (SAR and QSAR); validation of computational chemistry and molecular modeling approaches such as docking, scoring and free energy methods; chemical biology and chemical genomics; and basic studies of the physical chemistry of molecular recognition. BindingDB also includes a small collection of host-guest binding data of interest to chemists studying supramolecular systems. The data collection derives from a variety of measurement techniques, including enzyme inhibition and kinetics, isothermal titration calorimetry, NMR, and radioligand and competition assays. BindingDB includes data extracted from the literature and from US Patents by the BindingDB project, selected PubChem confirmatory BioAssays, and ChEMBL entries for which a well defined protein target ("TARGET_TYPE='PROTEIN'") is provided.

NIST Atomic Spectra Database

ASD

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The Atomic Spectra Database (ASD) contains data for radiative transitions and energy levels in atoms and atomic ions. Data are included for observed transitions and energy levels of most of the known chemical elements. ASD contains data on spectral lines with wavelengths from about 0.2 Å (ångströms) to 60 m (meters). For many lines, ASD includes radiative transition probabilities. The energy level data include the ground states and ionization energies for all spectra. Except where noted, the data have been critically evaluated by NIST. For most spectra, wavelengths, transition probabilities, relative intensities, and energy levels are integrated, so that all the available information for a given transition is incorporated under a single listing. For classified lines, in addition to the observed wavelength, ASD includes the Ritz wavelength, which is the wavelength derived from the energy levels. The Ritz wavelengths are usually more precise than the observed ones. Line lists containing classified lines can be ordered by either multiplet (for a given spectrum) or wavelength. For some spectra, ASD includes lists of prominent lines with wavelengths and relative intensities but without energy-level classifications.