{"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. \n\nThis dataset is associated with the following publication:\nMcEachran, 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": [{"accessURL": "https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/McEachran_A/RT_Prediction_2018/", "title": "https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/McEachran_A/RT_Prediction_2018/"}], "identifier": "https://doi.org/10.23719/1407009", "keyword": ["DSSTox", "non-targeted analysis (NTA)", "high-performance liquid chromatography (HPLC)", "retention time(RT)", "Quantitative Structure-Retention Relationship (QSRR)", "Chemistry Dashboard", "dashboards"], "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"}