A novel strategy applied to simultaneous quantitative-determination on 2,4,6-trinitrotoluene and dinitrotoluene isomers in natural water:a combination of UV-Vis spectroscopy and multivariate calibration methods
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- 英文论文题名：A novel strategy applied to simultaneous quantitative-determination on 2,4,6-trinitrotoluene and dinitrotoluene isomers in natural water:a combination of UV-Vis spectroscopy and multivariate calibration methods
- 论文作者：Lu Wang ; Yuxiang Zhang ; Tao Lu ; Yihuan Zhao ; Menglong Li ; Zhining Wen ; Xuemei Pu
- 英文论文作者：Lu Wang ; Yuxiang Zhang ; Tao Lu ; Yihuan Zhao ; Menglong Li ; Zhining Wen ; Xuemei Pu ; College of Chemistry ; Sichuan University
- 年：2016
- 作者机构：College of Chemistry,Sichuan University;
- 英文论文关键词：UV-Vis spectroscopy ; 2 ; 4 ; 6-trinitrotoluene ; dinitrotoluenes ; multivariate calibration methods ; natural water
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学
- 语种：英文
- 分类号：O657.32;X832
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十五分会 ; 化学信息学与化学计量学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：61k
- 原文格式：D
- 会议级别：全国
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.
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.
[3]Lu,T.;Yuan,Y;He,X.;Li,M.;Pu,X.*;Xu,T.;Wen,Z.RSC Adv.2015,5:13021.
[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.
[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.
[3]Lu,T.;Yuan,Y;He,X.;Li,M.;Pu,X.*;Xu,T.;Wen,Z.RSC Adv.2015,5:13021.
[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.