%0 Journal Article %T Theoretical analysis of the retention behavior of pesticides and active pharmaceutical compounds in wastewater and river waters in liquid chromatography–quadrupole-time-of-flight mass spectrometry %J Asian Journal of Nanoscience and Materials %I Sami Publishing Company %Z 2645-775X %A Shahpar, Mehrdad %A Esmaeilpoor, Sharmin %D 2018 %\ 03/01/2018 %V 1 %N 1 %P 25-35 %! Theoretical analysis of the retention behavior of pesticides and active pharmaceutical compounds in wastewater and river waters in liquid chromatography–quadrupole-time-of-flight mass spectrometry %K Water Pollution %K Organic contaminants %K Pesticides %K Pharmaceuticals %K LC–QTOFMS %R 10.26655/ajnanomat.2018.1.4 %X The pesticides and active pharmaceutical compounds in water can potentially causedamage, including theincreased cancer risk; liver, and kidney. A quantitative structure–retention relationship (QSRR) was developed using the partial least square (PLS), Kernel PLS (KPLS), and Levenberg-Marquardt artificial neural network (L-M ANN) approach for chemometrics study. The data contained retention time (RT) of the 87 pesticides and active pharmaceutical compounds in wastewater and river waters. Genetic algorithm was employed as a factor selection procedure for PLS and KPLS modeling methods. The results showed that, the GA-PLS descriptors are selected for L-M ANN. Finally a model with a low prediction error and a good correlation coefficient was obtained by L-M ANN. %U https://www.ajnanomat.com/article_57713_7a3bf566a75a38ab18060e741fb9d493.pdf