| Chemometrics to chemical modeling: novel molecular distance-edge vector (λ) in alkanes and retention index of gas chromatography |
| |
| 引用本文： | 印春生,潘忠孝,易忠胜,李志良,张懋森.Chemometrics to chemical modeling: novel molecular distance-edge vector (λ) in alkanes and retention index of gas chromatography[J].中国化学,1999,17(2):155-164. |
| |
| 作者姓名： | 印春生 潘忠孝 易忠胜 李志良 张懋森 |
| |
| 作者单位： | Department of Applied Chemistry，University of Science and Technology of China，Hefei，Anhui 230026，China，Department of Applied Chemistry，University of Science and Technology of China，Hefei，Anhui 230026，China，Department of Applied Chemistry，Guilin Institute of Technology，Guilin，Guangxi 541004，China，Institute of Chemistry and Chemical Engineering，ICP，Hunan University，Changsha，Hunan 410082，China，Department of Applied Chemistry，University of Science and Technology of China，Hefei，Anhui 230026，China，Institute of Chemistry and Chemical Engineering，ICP，Hunan University，Changsha，Hunan 410082，China，Department of Applied Chemistry，University of Science and Technology of China，Hefei，Anhui 230026，China |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China (No. 29775001 )，the Ministry of Mechanical Industries Fund and Hoy Yinh-Tong Educational Foundation |
| |
| 摘 要： | Systematic studies are made on application of chemometrics to chemical modeling and/or molecular modeling as well as the regularity of retention index for gas chromatography (GC). A set of novel molecular graph theoretical parameters, called the molecular distance-edge (MDE) vector (λ), is proposed and found to be excellently correlated to retention index of GC for alkanes. The MDE parameters were tested by the multiple linear regression (MLR) estimation and prediction of the retention index of GC, and the results obtained are satisfactory.
|
| 关 键 词： | Molecular distance-edge vector (λ) alkanes chemometrics multiple linear regression (MLR) retention index gas chromatography |
Chemometrics to chemical modeling: Novel molecular distance-edge vector (λ) in alkanes and retention index of gas chromatography |
| |
| YIN,Chun-Sheng PAN,Zhong-Xiao YI,Zhong-ShengLI,Zhi-Liang ZHANG,Mao-Sen.Chemometrics to chemical modeling: Novel molecular distance-edge vector (λ) in alkanes and retention index of gas chromatography[J].Chinese Journal of Chemistry,1999,17(2):155-164. |
| |
| Authors: | YIN Chun-Sheng PAN Zhong-Xiao YI Zhong-ShengLI Zhi-Liang ZHANG Mao-Sen |
| |
| Institution: | YIN,Chun-Sheng PAN,Zhong-Xiao YI,Zhong-ShengLI,Zhi-Liang ZHANG,Mao-SenDepartment of Applied Chemistry,University of Science and Technology of China,Hefei,Anhui 230026,ChinaDepartment of Applied Chemistry,Guilin Institute of Technology,Guilin,Guangxi 541004,ChinaInstitute of Chemistry and Chemical Engineering,ICP,Hunan University,Changsha,Hunan 410082,China |
| |
| Abstract: | Systematic studies are made on application of chemometrics to chemical modeling and/or molecular modeling as well as the regularity of retention index for gas chromatography (GC). A set of novel molecular graph theoretical parameters, called the molecular distance-edge (MDE) vector (λ), is proposed ad found to be excellently correlated to retention index of GC for alkanes. The MDE parameters were tested by the multiple linear regression (MLR) estimation and production of the retention index of GC, and the results obtained are satisfactory. |
| |
| Keywords: | Molecular distance-edge vector (λ) alkanes chemometrics multiple linear regression (MLR) retention index gas chromatography |
| 本文献已被 CNKI 等数据库收录！ |
