大气中痕量挥发性有机物的结构表征和保留时间的估计与预测

廖立敏; 梅虎; 郑怀礼; 李建凤; 李志良

环境化学

, , , ,

廖立敏, 梅虎, 郑怀礼, 李建凤, 李志良. 大气中痕量挥发性有机物的结构表征和保留时间的估计与预测[J]. 环境化学, 2007, 26(6): 838-840.

引用本文:

廖立敏, 梅虎, 郑怀礼, 李建凤, 李志良. 大气中痕量挥发性有机物的结构表征和保留时间的估计与预测[J]. 环境化学, 2007, 26(6): 838-840.

LIAO Li-min, MEI Hu, ZHENG Huai-li, LI Jian-feng, LI Zhi-liang . ESTIMATION AND PREDICTION OF CHROMATOGRAPHIC RETENTION TIME OF TRACE VOLATILE ORGANIC COMPOUNDS IN ATMOSPHERE[J]. Environmental Chemistry, 2007, 26(6): 838-840.

Citation:

大气中痕量挥发性有机物的结构表征和保留时间的估计与预测

1.
重庆大学化学化工学院, 三峡库区生态环境教育部重点实验室, 重庆, 400044;
2.
重庆大学生物医学工程教育部与重庆市重点实验室, 重庆, 400044;
3.
重庆大学生物工程学院, 重庆, 400044;
4.
内江师范学院化学与生命科学系, 内江, 641112
基金项目:
重庆市自然科学基础项目(CSTC-2004BA7019)

国家自然科学基金(20577072)

霍英东基金(98-7-6)资助项目

ESTIMATION AND PREDICTION OF CHROMATOGRAPHIC RETENTION TIME OF TRACE VOLATILE ORGANIC COMPOUNDS IN ATMOSPHERE

1.
College of Chemistry and Chemical Engineering, Key Laboratory of the Three Dorges Reservoir Region’s Eco-Environment ofEducation Ministry, Chongqing University, Chongqing, 400044, China;
2.
Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City, Chongqing, 400044, China;
3.
College of Bioengineering, Chongqing University, Chongqing, 400044, China;
4.
Department of Chemistry and Life Science, Neijiang Teachers College, Neijiang, 641112, China
Fund Project:

摘要: 采用分子电性距离矢量(MEDV)表征大气中痕量挥发性有机物的分子结构,同时采用逐步回归结合统计检测对模型进行变量筛选,建立了大气中痕量挥发性有机物定量结构-色谱保留(QSRR)关系的8个变量和5个变量模型,两种QSRR模型的建模计算值复相关系数(R)分别为0.937和0.931;留一法(leave-one-out)交互校验复相关系数(RCV)分别为0.901和0.906,表明模型具有良好的估计能力与稳定性.
- 挥发性有机物 /
- 分子电距矢量 /
- 定量结构色谱保留相关
Abstract: Molecular electronegativity-distance vector(MEDV)is used to describe chemical structures of 39 volatile organic compounds(VOC).The QSRR model of 8 MEDV variables is built by multiple linear regression(MLR)with the correlation coefficients(R)being 0.937. A new model of 5 MEDV descriptors can be obtained by stepwise multiple regression(SMR)with the correlation coefficient(R)being 0.931.The predicted and observed gas chromatographic retention times are proved to be in accord with cross-validation(CV), performed by leave-one-out(LOO)procedure with good results of correlation coefficients(RCV)being 0.901 and 0.906 for all 8 MEDV variables and 5 MEDV variables respectively. It is concluded that the models can provide satisfactory estimation stability and favorable predictive ability.
- volatile organic compounds /
- molecular electronegativity-distance vector /
- quantitative structure-retention relationship

点击查看大图

计量

文章访问数: 571
HTML全文浏览数: 571
PDF下载数: 250
施引文献: 0

廖立敏, 梅虎, 郑怀礼, 李建凤, 李志良. 大气中痕量挥发性有机物的结构表征和保留时间的估计与预测[J]. 环境化学, 2007, 26(6): 838-840.

引用本文:

廖立敏, 梅虎, 郑怀礼, 李建凤, 李志良. 大气中痕量挥发性有机物的结构表征和保留时间的估计与预测[J]. 环境化学, 2007, 26(6): 838-840.

Citation:

大气中痕量挥发性有机物的结构表征和保留时间的估计与预测

1. 重庆大学化学化工学院, 三峡库区生态环境教育部重点实验室, 重庆, 400044;
2. 重庆大学生物医学工程教育部与重庆市重点实验室, 重庆, 400044;
3. 重庆大学生物工程学院, 重庆, 400044;
4. 内江师范学院化学与生命科学系, 内江, 641112

收稿日期: 2006-12-29

基金项目:

重庆市自然科学基础项目(CSTC-2004BA7019)

国家自然科学基金(20577072)

霍英东基金(98-7-6)资助项目

关键词:

摘要: 采用分子电性距离矢量(MEDV)表征大气中痕量挥发性有机物的分子结构,同时采用逐步回归结合统计检测对模型进行变量筛选,建立了大气中痕量挥发性有机物定量结构-色谱保留(QSRR)关系的8个变量和5个变量模型,两种QSRR模型的建模计算值复相关系数(R)分别为0.937和0.931;留一法(leave-one-out)交互校验复相关系数(RCV)分别为0.901和0.906,表明模型具有良好的估计能力与稳定性.

English Abstract

ESTIMATION AND PREDICTION OF CHROMATOGRAPHIC RETENTION TIME OF TRACE VOLATILE ORGANIC COMPOUNDS IN ATMOSPHERE

1. College of Chemistry and Chemical Engineering, Key Laboratory of the Three Dorges Reservoir Region’s Eco-Environment ofEducation Ministry, Chongqing University, Chongqing, 400044, China;
2. Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City, Chongqing, 400044, China;
3. College of Bioengineering, Chongqing University, Chongqing, 400044, China;
4. Department of Chemistry and Life Science, Neijiang Teachers College, Neijiang, 641112, China

Received Date: 2006-12-29

Fund Project:

Keywords:

volatile organic compounds /
molecular electronegativity-distance vector /
quantitative structure-retention relationship

Abstract: Molecular electronegativity-distance vector(MEDV)is used to describe chemical structures of 39 volatile organic compounds(VOC).The QSRR model of 8 MEDV variables is built by multiple linear regression(MLR)with the correlation coefficients(R)being 0.937. A new model of 5 MEDV descriptors can be obtained by stepwise multiple regression(SMR)with the correlation coefficient(R)being 0.931.The predicted and observed gas chromatographic retention times are proved to be in accord with cross-validation(CV), performed by leave-one-out(LOO)procedure with good results of correlation coefficients(RCV)being 0.901 and 0.906 for all 8 MEDV variables and 5 MEDV variables respectively. It is concluded that the models can provide satisfactory estimation stability and favorable predictive ability.

全文HTML

参考文献 (0)

下载: 全尺寸图片幻灯片

返回文章

用微信扫码二维码

分享至好友和朋友圈

大气中痕量挥发性有机物的结构表征和保留时间的估计与预测

ESTIMATION AND PREDICTION OF CHROMATOGRAPHIC RETENTION TIME OF TRACE VOLATILE ORGANIC COMPOUNDS IN ATMOSPHERE

计量

出版历程

大气中痕量挥发性有机物的结构表征和保留时间的估计与预测

English Abstract

ESTIMATION AND PREDICTION OF CHROMATOGRAPHIC RETENTION TIME OF TRACE VOLATILE ORGANIC COMPOUNDS IN ATMOSPHERE

全文HTML

目录