| 학회 |
한국화학공학회 |
| 학술대회 |
2005년 가을 (10/21 ~ 10/22, 인하대학교) |
| 권호 |
11권 2호, p.1893 |
| 발표분야 |
분리기술 |
| 제목 |
QSPR Prediction for Nitrogen-Containing Heterocycles from Molecular Descriptors in HPLC |
| 초록 |
Liquid chromatographic retention of 29 nitrogen-containing heterocycles has been predicted by quantitative structure property relationships (QSPR) methods based on simple- and multiple-linear regression analysis. In order to indicate the influence of different computed molecular descriptors on retention factors and well understand the important descriptors affecting the experimental values, simple- and multiple- linear models derived from two groups of different molecular descriptors (structural and physicochemical) were built. The proposed simple linear models gave the following results: the square of correlation coefficient, R2, for the models physicochemical and structure molecular descriptors was in variety 0.80≤R2≤1.00. The QSPR estimations of these nitrogen-containing heterocyclic compounds could be predicted with a multiple linear regression equation having the statistical index, R2=1.00. The correlation equations and descriptors can be used for the prediction of the chromatographic retention for unknown structures. |
| 저자 |
김룡매, Yulia Polyakova, 노경호
|
| 소속 |
인하대 |
| 키워드 |
quantitative structure property relationships; retention factor;
|
| E-Mail |
|
| 원문파일 |
초록 보기 |
