Chromatographic_Retention_Time_Prediction_Models_TALANTA_Data

Published by U.S. EPA Office of Research and Development (ORD) | U.S. Environmental Protection Agency | Metadata Last Checked: June 27, 2025 | Last Modified: 2017-10-03

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).

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Complete Metadata

bureauCode	[ "020:00" ]
identifier	https://doi.org/10.23719/1407009
programCode	[ "020:095" ]
references	[ "https://doi.org/10.1016/j.talanta.2018.01.022" ]
rights	null