@article { author = {Shahpar, Mehrdad and Esmaeilpoor, Sharmin}, title = {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}, journal = {Asian Journal of Nanoscience and Materials}, volume = {1}, number = {1}, pages = {25-35}, year = {2018}, publisher = {Sami Publishing Company}, issn = {2645-775X}, eissn = {2588-669X}, doi = {10.26655/ajnanomat.2018.1.4}, abstract = {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.}, keywords = {Water Pollution,Organic contaminants,Pesticides,Pharmaceuticals,LC–QTOFMS}, url = {https://www.ajnanomat.com/article_57713.html}, eprint = {https://www.ajnanomat.com/article_57713_7a3bf566a75a38ab18060e741fb9d493.pdf} }