Chromatographic_Retention_Time_Prediction_Models_TALANTA_Data

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).

Resources

Name Format Description Link
0 https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/McEachran_A/RT_Prediction_2018/

Tags

  • retention-timert
  • dsstox
  • chemistry-dashboard
  • dashboards
  • quantitative-structure-retention-relationship-qsrr
  • non-targeted-analysis-nta
  • high-performance-liquid-chromatography-hplc

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Categories