Benchmarking of Computational Methods for Creation of Retention Models in Quantitative Structure–Retention Relationships Studies

Volume: 57, Issue: 11, Pages: 2754 - 2762
Published: Oct 27, 2017
Abstract
Quantitative structure-retention relationship (QSRR) models are powerful techniques for the prediction of retention times of analytes, where chromatographic retention parameters are correlated with molecular descriptors encoding chemical structures of analytes. Many QSRR models contain geometrical descriptors derived from the three-dimensional (3D) spatial coordinates of computationally predicted structures for the analytes. Therefore, it is...
Paper Details
Title
Benchmarking of Computational Methods for Creation of Retention Models in Quantitative Structure–Retention Relationships Studies
Published Date
Oct 27, 2017
Volume
57
Issue
11
Pages
2754 - 2762
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