Estimation of Kováts retention indices using group contributions.
We have constructed a group contribution method for estimating Kováts retention indices by using observed data from a set of diverse organic compounds. Our database contains observed retention indices for over 35,000 different molecules. These were measured on capillary or packed columns with polar and nonpolar (or slightly polar) stationary phases under isothermal or nonisothermal conditions. We neglected any dependence of index values on these factors by averaging observations. Using 84 groups, we determined two sets of increment values, one for nonpolar and the other for polar column data. For nonpolar column data, the median absolute prediction error was 46 (3.2%). For data on polar columns, the median absolute error was 65 (3.9%). While accuracy is insufficient for identification based solely on retention, it is suitable for the rejection of certain classes of false identifications made by gas chromatography/mass spectrometry.
Stein
Stephen E
SE
Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, Maryland 20899-8380, USA. steve.stein@nist.gov
Babushok
Valeri I
VI
Brown
Robert L
RL
Linstrom
Peter J
PJ