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Analytical and Bioanalytical Chemistry

, Volume 407, Issue 4, pp 1181–1190 | Cite as

Artificial neural network prediction of multilinear gradient retention in reversed-phase HPLC: comprehensive QSRR-based models combining categorical or structural solute descriptors and gradient profile parameters

  • Angelo Antonio D’Archivio
  • Maria Anna Maggi
  • Fabrizio Ruggieri
Research Paper

Abstract

A multilayer artificial neural network (ANN) is used to model the reversed-phase liquid chromatography retention times of 16 selected compounds, including purines, pyrimidines and nucleosides. The analysed data, taken from literature, were collected in acetonitrile-water eluents under the application of 16 different multilinear gradients. The parameters describing the gradient profile together with solute descriptors are considered as the independent variables of an ANN-based model providing the retention time as response. Categorical variables or, alternatively, a selected set of molecular descriptors of computational origin are adopted to represent the solutes. Network training, validation and testing are performed preliminarily using data of 12, 2 and 4 gradients, respectively and successively, to investigate model performance under more severe calibration conditions, with data of 9, 2 and 7 gradients. The proposed approach allows a quite accurate prediction of retention times of the target analytes in external multilinear gradients. Categorical variables can successfully represent the target solutes when the model is called to transfer retention data from calibration to external gradients. In particular, using a five-dimensional bit string to represent the analytes, mean errors on retention times are 2 and 3 % under the most and less favourable calibration conditions, respectively. A comparable performance is observed if the categorical variables are replaced by five molecular descriptors, selected by a genetic algorithm within a large set of structural variables of computational origin.

Keywords

Reversed-phase liquid chromatography Multilinear gradient elution Retention prediction Artificial neural network Quantitative structure-retention relationship 

Supplementary material

216_2014_8317_MOESM1_ESM.pdf (11 kb)
ESM 1 (PDF 10 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Angelo Antonio D’Archivio
    • 1
  • Maria Anna Maggi
    • 2
  • Fabrizio Ruggieri
    • 1
  1. 1.Dipartimento di Scienze Fisiche e ChimicheUniversità degli Studi dell’AquilaL’AquilaItaly
  2. 2.Hortus NovusL’AquilaItaly

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