QSRR using evolved artificial neural network for 52 common pharmaceuticals and drugs of abuse in hair from UPLC–TOF-MS



A quantitative structure–retention relationship (QSRR) study based on an artificial neural network (ANN) was carried out for the prediction of the ultra-performance liquid chromatography-Time-of-Flight mass spectrometry (UPLC-TOF-MS) retention time (RT) of a set of 52 pharmaceuticals and drugs of abuse in hair. The genetic algorithm was used as a variable selection tool. A partial least squares (PLS) method was used to select the best descriptors which were used as input neurons in neural network model. For choosing the best predictive model from among comparable models, square correlation coefficient R2 for the whole set calculated based on leave-group-out predicted values of the training set and model-derived predicted values for the test set compounds is suggested to be a good criterion. Finally, to improve the results, structure–retention relationships were followed by a non-linear approach using artificial neural networks and consequently better results were obtained. This also demonstrates the advantages of ANN. Copyright © 2011 John Wiley & Sons, Ltd.