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ABSTRACT:
SUBMITTER: Zuvela P
PROVIDER: S-EPMC7411958 | biostudies-literature | 2020 Jul
REPOSITORIES: biostudies-literature
Žuvela Petar P Liu J Jay JJ Wong Ming Wah MW Bączek Tomasz T
Molecules (Basel, Switzerland) 20200706 13
Prediction of the retention time from the molecular structure using quantitative structure-retention relationships is a powerful tool for the development of methods in reversed-phase HPLC. However, its fundamental limitation lies in the fact that low error in the prediction of the retention time does not necessarily guarantee a prediction of the elution order. Here, we propose a new method for the prediction of the elution order from quantitative structure-retention relationships using multi-obj ...[more]