qsrr models of veterinary drugs in milk in ultra-performance liquid chromatography coupled to time of flight mass spectrometry

the veterinary drugs residues are also important pollutants found in milk, since veterinary drugs are commonly used in cattle management. considering the role of milk in human nutrition and its wide consumption throughout the world, it is very important to ensure the milk quality. 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. genetic algorithm was employed as a factor selection procedure for pls and kpls modeling methods. by comparing the results, ga-kpls 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. this is the first research on the qsrr of veterinary drugs using the chemometrics models.