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A simple method for predicting the gas-chromatographic retention indices of phenolic derivatives

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Abstract

A simple approach is proposed to predict the gas-chromatographic retention indices in nonpolar columns for a wide range of phenolic derivatives, through their molecular structures and independent of temperature data and active phase of column. The new model is based on the number of atoms and some structural moieties which depend on intra- and intermolecular interactions. The present method can be easily applied for many kinds of phenolic compounds containing different substituents without using special computer codes, which need expert users. A big pool of the experimental data (335 compounds) of retention indices is used to construct the new model (80% for training set and 20% for test set). Different statistical parameters including the coefficient of determination, R2 (= 0.9482), root mean squared error, RMSE (= 89.01), and mean absolute percent error, MAPE (= 4.494), are used to investigate the reliability of the model, through both internal and external validation techniques.

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Acknowledgements

We would like to thank the research committee of Malek-Ashtar University of Technology (MUT) for supporting this work.

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Authors and Affiliations

  1. Faculty of Sciences, Malek-Ashtar University of Technology, P.O. Box 83145/115, Shahin-shahr, Islamic Republic of Iran

    Hamid Reza Pouretedal & Mohammad Jafari

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  1. Hamid Reza Pouretedal
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  2. Mohammad Jafari
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Correspondence to Hamid Reza Pouretedal.

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Pouretedal, H.R., Jafari, M. A simple method for predicting the gas-chromatographic retention indices of phenolic derivatives. J IRAN CHEM SOC 19, 4613–4626 (2022). https://doi.org/10.1007/s13738-022-02625-5

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