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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).
Complete Metadata
| 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"
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{
"title": "https://msbi.ipb-halle.de/MetFragBeta/",
"accessURL": "https://msbi.ipb-halle.de/MetFragBeta/"
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]
|
| 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 |
