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Chromatographic_Retention_Time_Prediction_Models_TALANTA_Data
This paper compares the relative predictive ability and applicability to NTA workflows of three RT prediction models: (1) a logP (octanol-water partition coefficient)-based model using EPI SuiteTM logP predictions; (2) a commercially available ACD/ChromGenius model; and, (3) a newly developed Quantitative Structure Retention Relationship model called OPERA-RT.
This dataset is associated with the following publication:
McEachran, A., K. Mansouri, S. Newton, B. Beverly, J. Sobus, and A. Williams. (TALANTA) A comparison of three liquid chromatography (LC) retention time prediction models. TALANTA. Elsevier Science Ltd, New York, NY, USA, 182: 371-379, (2018).
Resources
1 resource available
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https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/McEachran_A/RT_Prediction_2018/
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[ "020:00" ] |
| contactPoint |
{ "fn": "Antony Williams", "hasEmail": "mailto:williams.antony@epa.gov" } |
| description | This paper compares the relative predictive ability and applicability to NTA workflows of three RT prediction models: (1) a logP (octanol-water partition coefficient)-based model using EPI SuiteTM logP predictions; (2) a commercially available ACD/ChromGenius model; and, (3) a newly developed Quantitative Structure Retention Relationship model called OPERA-RT. This dataset is associated with the following publication: McEachran, A., K. Mansouri, S. Newton, B. Beverly, J. Sobus, and A. Williams. (TALANTA) A comparison of three liquid chromatography (LC) retention time prediction models. TALANTA. Elsevier Science Ltd, New York, NY, USA, 182: 371-379, (2018). |
| distribution |
[ { "title": "https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/McEachran_A/RT_Prediction_2018/", "accessURL": "https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/McEachran_A/RT_Prediction_2018/" } ] |
| identifier | https://doi.org/10.23719/1407009 |
| keyword |
[ "Chemistry Dashboard", "DSSTox", "Quantitative Structure-Retention Relationship (QSRR)", "dashboards", "high-performance liquid chromatography (HPLC)", "non-targeted analysis (NTA)", "retention time(RT)" ] |
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2017-10-03 |
| 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/10.1016/j.talanta.2018.01.022" ] |
| rights |
null
|
| title | Chromatographic_Retention_Time_Prediction_Models_TALANTA_Data |
