A Program for Predicting Aliphatic Compounds Using Linear Equations of GC Retention Index Value

Abstract

Retention indices of a homologous series of aliphatic compounds on a gas chromatogram were expressed as a linear equation. Fifty three equations for aliphatic compounds, such as alkanals, alkenals, carboxylic acids, alkanones, alkanols and so on, were calculated using a program written in BASIC language to find out possible compounds for unknowns. A retention index I value of an unknown compound measured on an OV 101 (nonpolar column) or Carbowax 20M, (polar column) was compared with those calculated from several linear equations, and the compounds having a small difference between observed I value and calculated ones were displayed on a monitor as a table. In the compounds listed in both tables, the compound identified was displayed on the monitor as the most suitable compound.