NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
Data S1. Example of NMReDATA.sdf file including NMReDATA for benzo[a]pyrene
Data S2. Pure text translation of the NMReDATA.sdf of benzo[a]pyrene.
This dataset is associated with the following publication:
Pupier, M., J. Nuzillard, J. Wist, N.E. Schlörer, S. Kuhn, M. Erdelyi, C. Steinbeck, A. Williams, C. Butts, T.D.W. Claridge, B. Mikhova, W. Robien, H. Dashti, H.R. Eghbalnia, C. Farès, C. Adam, P. Kessler, F. Moriaud, M. Elyashberg, D. Argyropoulos, M. Pérez, P. Giraudeau, R.R. Gil, P. Trevorrow, and D. Jeannerat. NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magnetic Resonance in Chemistry. John Wiley & Sons, Inc., Hoboken, NJ, USA, 56(8): 703-715, (2018).
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[ "020:00" ] |
| contactPoint |
{ "fn": "Alexander Hanf", "hasEmail": "mailto:hanf.alexander@epa.gov" } |
| description | Data S1. Example of NMReDATA.sdf file including NMReDATA for benzo[a]pyrene Data S2. Pure text translation of the NMReDATA.sdf of benzo[a]pyrene. This dataset is associated with the following publication: Pupier, M., J. Nuzillard, J. Wist, N.E. Schlörer, S. Kuhn, M. Erdelyi, C. Steinbeck, A. Williams, C. Butts, T.D.W. Claridge, B. Mikhova, W. Robien, H. Dashti, H.R. Eghbalnia, C. Farès, C. Adam, P. Kessler, F. Moriaud, M. Elyashberg, D. Argyropoulos, M. Pérez, P. Giraudeau, R.R. Gil, P. Trevorrow, and D. Jeannerat. NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magnetic Resonance in Chemistry. John Wiley & Sons, Inc., Hoboken, NJ, USA, 56(8): 703-715, (2018). |
| distribution |
[ { "title": "https://doi.org/10.1002/mrc.4737", "accessURL": "https://doi.org/10.1002/mrc.4737" } ] |
| identifier | https://doi.org/10.23719/1504523 |
| keyword |
[ "Automated Structure Verification", "ExpoCast", "NMR record", "NMReData", "data format", "database", "exposure", "extracted data" ] |
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2018-04-14 |
| 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/10.1002/mrc.4737" ] |
| rights |
null
|
| title | NMReDATA, a standard to report the NMR assignment and parameters of organic compounds |
