期刊
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
卷 407, 期 4, 页码 1181-1190出版社
SPRINGER HEIDELBERG
DOI: 10.1007/s00216-014-8317-3
关键词
Reversed-phase liquid chromatography; Multilinear gradient elution; Retention prediction; Artificial neural network; Quantitative structure-retention relationship
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据