Coding of the Structural Features of Organic Compounds for the Estimation of Chromatographic Retention Indices With the USE of Additive Schemes

One of the current versions of additive schemes to estimate gas chromatographic retention indices of organic compounds not characterized by these constants assumes their structure to be assembled from simpler precursors, and subsequent arithmetical operations are performed with the known indices by the selected schemes. In order to optimize the use of such an algorithm (to confirm the correctness of the selection of structural analogs, to eliminate superposition uncertainty, etc.) it is proposed to use the linear coding system for not complete molecular structures, but only those fragments that mostly affect the chromatographic retention parameters.