@inbook{cfee250674044605a6bfdedf587fca4c,
title = "Prediction of the melting point temperature using a linear QSPR for homologous series",
abstract = "Prediction of normal melting temperature (Tm) using linear Quantitative Structure Property Relationships (QSPR) whose applicability domain is limited to a particular homologous series is considered. It is shown that by limiting the applicability domain of the QSPR and using a very large bank of descriptors it is possible to identify a small set of descriptors whose linear combination represents Mm within experimental error level. even if the change of Tm, with the number of C atoms is highly irregular. Confidence in the predicted values in both interpolation and extrapolation is considerably enhanced by ensuring random residual distribution in the training set used. The proposed method yielded prediction errors lower than reported in the literature in all the homologous series that were included in this study.",
keywords = "QSPR, homologous series, melting point, molecular descriptors, property prediction",
author = "Inga Paster and Mordechai Shacham and Neima Brauner",
year = "2008",
doi = "10.1016/S1570-7946(08)80155-1",
language = "אנגלית",
isbn = "9780444532275",
series = "Computer Aided Chemical Engineering",
publisher = "Elsevier Inc.",
pages = "895--900",
editor = "Bertrand Braunschweig and Xavier Joulia",
booktitle = "18th European Symposium on Computer Aided Process Engineering",
}