摘要
2,4,6-trinitrotoluene(TNT)and its byproducts drinitrotoluene(DNT)pose a significant risk to human health and other living organisms.However,the conventionally analytical methods involved in bulky and expensive instruments are complicated and time-consuming,impeding the quick and on-line determination.In the 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 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 improves the predictive performance of the PLS model.The calibration set contains 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(R~2)for each of the analyte.Finally,the optimized PLS-VCPA models were successfully applied to test the three ingredients in six real water samples involving in tap,lake and river water.The recovery values were close to 100%,exhibiting good promise in practice.Thus,the combination of the UV-Vis spectroscopy and PLS method coupled with the efficient variable-selection method has high potential to be a simple,quick and accurate method for the determination of TNT,2,4-DNT and 2,6-DNT in water environments.The strategy could advance analytical methods in environmental monitoring and the other complicated systems with multiple components.
2,4,6-trinitrotoluene(TNT) and its byproducts drinitrotoluene(DNT) pose a significant risk to human health and other living organisms.However,the conventionally analytical methods involved in bulky and expensive instruments are complicated and time-consuming,impeding the quick and on-line determination.In the 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 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 improves the predictive performance of the PLS model.The calibration set contains 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(R~2) for each of the analyte.Finally,the optimized PLS-VCPA models were successfully applied to test the three ingredients in six real water samples involving in tap,lake and river water.The recovery values were close to 100%,exhibiting good promise in practice.Thus,the combination of the UV-Vis spectroscopy and PLS method coupled with the efficient variable-selection method has high potential to be a simple,quick and accurate method for the determination of TNT,2,4-DNT and 2,6-DNT in water environments.The strategy could advance analytical methods in environmental monitoring and the other complicated systems with multiple components.
引文
[1]Yi,J.;Xiong,Y.;Cheng,K.;Li,M.;Chu,G;Pu,X.*;Xu,T.Sci.Rep.2016,6:19364.
[2]Wang,M.;He,X.;Xiong,Q.;Jing,R.;Zhang,Y;Wen,Z.;Kuang,Q.;Pu,X.;Li,M.;Xu,T.RSC Adv.2016,6:4713.
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[4]Lu,T.;Wen,Z.;Wang,L.;He,X.;Yuan,Y;Wang,M.;Zhao,Y;Li,M.;Pu,X.*;Xu,T.Chemometr.Intell.Lab.2015,147:131.
[5]Lu,T.;Yuan,Y;Jiao,Y;Wen,Z.;Wang,L.;Zhao,Y;Zhang,Y;Li,M.;Pu,X.*;Xu,T.Chemometr.Intell.Lab.doi:10.1016/j.chemolab.2016.03.022.