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    • "MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

    Metadata Updated: April 9, 2021

    The dataset(s) supporting the conclusions of this article are available via the CompTox Chemistry Dashboard Downloads Page (https://comptox.epa.gov/dashboard/downloads) and MS-Ready GitHub repository (https://github.com/kmansouri/MS-ready). The MetFrag functionality is available through the web interface (https://msbi.ipb-halle.de/MetFragBeta/) and the command line version (http://c-ruttkies.github.io/MetFrag/projects/metfragcl/). All additional data supporting the conclusions of this article are included within the article and its additional files.

    This dataset is associated with the following publication: McEachran, A., K. Mansouri, C. Grulke, E. Schymanski, C. Ruttkies, and A. Williams. “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies. Journal of Cheminformatics. Springer, New York, NY, USA, 10(45): 1-16, (2018).

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    References

    https://doi.org/10.1186/s13321-018-0299-2

    Dates

    Metadata Created Date December 10, 2020
    Metadata Updated Date April 9, 2021

    Metadata Source

    Harvested from EPA ScienceHub

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date December 10, 2020
    Metadata Updated Date April 9, 2021
    Publisher U.S. EPA Office of Research and Development (ORD)
    Maintainer
    Identifier https://doi.org/10.23719/1503184
    Data Last Modified 2019-02-28
    Public Access Level public
    Bureau Code 020:00
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Datagov Dedupe Retained epa-gov-dup-removal
    Harvest Object Id 1b45eb43-fec5-47ed-93ea-7d6755b4a4f5
    Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
    Harvest Source Title EPA ScienceHub
    License https://pasteur.epa.gov/license/sciencehub-license.html
    Program Code 020:095
    Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
    Related Documents https://doi.org/10.1186/s13321-018-0299-2
    Source Datajson Identifier True
    Source Hash 0de54e205515a5cbd3f064bdab9d70d6b1f9d95e
    Source Schema Version 1.1

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