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"MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies
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).
Resources
3 resources available
-
https://comptox.epa.gov/dashboard/downloads
FILE -
https://github.com/kmansouri/MS-ready
FILE -
https://msbi.ipb-halle.de/MetFragBeta/
FILE
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[ "020:00" ] |
| contactPoint |
{ "fn": "Richard Judson", "hasEmail": "mailto:judson.richard@epa.gov" } |
| description | 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). |
| distribution |
[ { "title": "https://comptox.epa.gov/dashboard/downloads", "accessURL": "https://comptox.epa.gov/dashboard/downloads" }, { "title": "https://github.com/kmansouri/MS-ready", "accessURL": "https://github.com/kmansouri/MS-ready" }, { "title": "https://msbi.ipb-halle.de/MetFragBeta/", "accessURL": "https://msbi.ipb-halle.de/MetFragBeta/" } ] |
| identifier | https://doi.org/10.23719/1503184 |
| keyword |
[ "ACToR", "Database searching", "Structure curation", "Structure identification", "high-resolution mass spectrometry (HRMS)" ] |
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2019-02-28 |
| programCode |
[ "020:095" ] |
| publisher |
{ "name": "U.S. EPA Office of Research and Development (ORD)", "subOrganizationOf": { "name": "U.S. Environmental Protection Agency", "subOrganizationOf": { "name": "U.S. Government" } } } |
| references |
[ "https://doi.org/10.1186/s13321-018-0299-2" ] |
| rights |
null
|
| title | "MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies |
