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3F-O16-1445 PDF
Investigation of Pesticide Retention Behaviors in Supercritical Fluid Chromatography
Supercritical fluid chromatography, a high-throughput separation technique, coupling with mass spectrometry has been widely applied as promising routine method in pharmaceutical, pesticides, and metabolome analysis in the same way as conventional liquid chromatography and gas chromatography. However, the retention behaviors of compounds in packed column supercritical fluid chromatography are still not fully understood. In this study, more than 400 pesticides were analyzed by using supercritical fluid chromatography coupled to tandem mass spectrometry for investigation of their separation behaviors. The partial least square regression was used to explore the retention behaviors and construct the quantitative structure-retention relationships under practical gradient elution on several normal- and reversed- phase columns. The optimized relationships between the pesticide structure and pesticide retention were established and validated for predicting power using both internal- and external- validation; hence, several important factors affecting retention of the pesticides were identified. In the best case, the retention time of approximately 70% of pesticides in the external validation set could be predicted with the error of less than 0.5 min. Moreover, the proposed workflow is able to explore any possible interaction in the system, and can be further applied to any groups of compounds under any system condition.