Development of structure-taste relationships for sweet and non-sweet heterosulfamates

A data set of 101 hetero- (both cyclic and open chain) sulfamate sodium sal ts, whose taste data are known, have been assembled and divided into sweet (S) (20 compounds) and non-sweet (N) (81 compounds) categories. The data se t is made up of 56 compounds reported earlier, 32 synthesised in this work and another 13 reported since the earlier publications. Using the parameter s x, y and z (measured for the RNH portion of RNHSO3Na using CPK models) an d first order molecular connectivity, (1)chi(nu) it has been possible to ac hieve a correct classification rate of approximately 65% using linear discr iminant analysis (LDA): a compound is N if 3.285+0.439x+0.662y+ 0.236z-1.27 (1)chi(nu)> 0 otherwise it would be S. Using quadratic discriminant analys is (QDA) the classification rate increased to approximately 80%. Finally a Tree-based analysis gave an 86% classification rate but performed poorly in classifying correctly the S group of compounds.