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

Published by U.S. EPA Office of Research and Development (ORD) | U.S. Environmental Protection Agency | Metadata Last Checked: June 27, 2025 | Last Modified: 2019-02-28

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).

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Complete Metadata

bureauCode	[ "020:00" ]
identifier	https://doi.org/10.23719/1503184
programCode	[ "020:095" ]
references	[ "https://doi.org/10.1186/s13321-018-0299-2" ]
rights	null