TY - JOUR ID - 79238 TI - Prediction of Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry Retention Times of 160 Pesticides and 25 Environmental Organic Pollutants in Grape by Multivariate Chemometrics Methods JO - Advanced Journal of Chemistry, Section A JA - AJCA LA - en SN - 2645-7768 AU - Amini, Issa AU - Pal, Kaushik AU - Esmaeilpoor, Sharmin AU - Abdelkarim, Aydi AD - Department of Chemistry, Payame Noor University, P.O. BOX 19395-4697, Tehran, Iran AD - Department of Nanotechnology, Bharath University,BIHER Research Park, Chennai, Tamil Nadu 600073, India AD - Department of Chemical and Materials Engineering, College of Engineering, National College of Chemical Industry, Nancy, Polytechnic Institute of Lorraine, France Frankfurt Am Main Area, Germany Y1 - 2018 PY - 2018 VL - 1 IS - 1 SP - 12 EP - 31 KW - grape KW - Wine KW - Pesticide Residue KW - Organic pollutants KW - GC×GC–TOFMS KW - Quantitative structure–retention relationships DO - 10.29088/sami/AJCA.2018.3.1231 N2 - A quantitative structure–retention relation (QSRR) study was conducted on the retention times of 160 pesticides and 25 environmental organic pollutants in wine and grape. The genetic algorithm was used as descriptor selection and model development method. Modeling of the relationship between selected molecular descriptors and retention time was achieved by linear (partial least square; PLS) and nonlinear (kernel PLS: KPLS and Levenberg-Marquardt artificial neural network; L-M ANN) methods. The QSRR models were validated by cross-validation as well as application of the models to predict the retention of external set compounds, which did not have contribution in model development steps. Linear and nonlinear methods resulted in accurate prediction whereas more accurate results were obtained by L-M ANN model. The best model obtained from L-M ANN showed a good R2 value (determination coefficient between observed and predicted values) for all compounds, which was superior to those of other statistical models. This is the first research on the QSRR of the compounds in wine and grape against the retention time using the GA-KPLS and L-M ANN. UR - http://www.ajchem-a.com/article_79238.html L1 - http://www.ajchem-a.com/article_79238_3f0262dc82e511c53316615b54888676.pdf ER -