Abstract
A method for the determination of structural features of unknown compounds, based on multi-dimensional gas—liquid Chromatographic retention data, is presented. The species investigated are monofunctional compounds. The retention index is used as retention parameter. A two-step classification procedure is reported. The first step is the determination of a correction parameter for the retention index, the skeleton number. With these correction terms, the retention data are modified, and the second classification step for the determination of functional groups is executed with the modified data. The best classification obtained is based on the linear learning machine method. A 10-dimensional data set, i.e. the use of 10 stationary liquids, is sufficient for the total classification.
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