Ultraviolet Spectroscopy Combined with Chemometrics for Simultaneous Quantitative Determination of 2,4,6-Trinitrotoluene andIts Degraded Products in Environmental Water Sample / 分析化学

ABSTRACT

2,4,6-Trinitrotoluene (TNT) and its by-products dinitrotoluene (DNT) pose a significant threat to human health and other living organisms.However, the conventional analytical methods involved in bulky and expensive instruments are complicated and time-consuming, impeding quick and on-line determination.In this work, a facile yet effective strategy of utilizing UV-vis spectroscopy coupled with partial least squares (PLS) was proposed, through which TNT and two isomers of DNT (2,4-DNT and 2,6-DNT) in nature water could be rapidly and simultaneously determined without any pre-separation.Variable combination population analysis (VCPA) was utilized to select important feather variables and significantly improved the predictive performance of the PLS model.The calibration set contained 25 samples constructed by orthogonal array design (OAD).The predictive ability of the models was validated by an independent prediction set including 15 samples, achieving up to 0.99 of the determination coefficients (R2) for each of the analytes.The optimized models were successfully applied to determine the 3 ingredients in 8 environmental samples involving in tap, lake and two kinds of river water with the recovery values of great than 97%.Finally, the proposed method was further validated by high performance liquid chromatography method.UV-vis spectroscopy coupled with chemometrics may be used as simple and effective strategy with high potential in environmental monitoring.