Prediction of reduced ion mobility constants of organic compounds from molecular structure

被引:41
作者
Wessel, MD [1 ]
Sutter, JM [1 ]
Jurs, PC [1 ]
机构
[1] PENN STATE UNIV,DEPT CHEM,DAVEY LAB 152,UNIVERSITY PK,PA 16802
关键词
D O I
10.1021/ac960466t
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
Quantitative structure-property relationships (QSPRs) are used to develop mathematical models that accurately predict the reduced ion mobility constants (K-0) for a set of 168 organic compounds directly from molecular structure. The K-0 values are taken from an unpublished database collected by G. A. Eiceman, Chemistry Department, New Mexico State University. The data were collected using a Graseby Ionics environmental vapour monitor (EVM) gas chromatography/ion mobility spectrometer. Standardized conditions with controlled temperature, pressure, and humidity were used, and 2,4-lutidine was used as an internal standard. K-0 values were measured for all monomer peaks. The best model was found with a feature selection routine which couples the genetic algorithm with multiple linear regression analysis. The set of six descriptors was also analyzed with a fully connected, feed-forward neural network. The model contains six molecular structure descriptors and has a root-mean-square error of about 0.04 K-0 unit. The descriptors in the model lend insight into some of the important molecular features that influence ion mobility. The model can be utilized for prediction of K-0 values of compounds for which there are no empirical K-0 data.
引用
收藏
页码:4237 / 4243
页数:7
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