Abstract: In the course of a method for the structural analysis of a chemical compound by data signals measured with the chemical compound being compared with calculated data, a first data signal is generated for at least one first compound having a structure which is similar to the assumed structure and has the same first substructure, but a different substituent Sv (instead of the substituent Sa of the compound being studied) in the substitution position; a second data signal is generated which constitutes the difference between the data from a second Sv-substituted compound and an unsubstituted (third) compound; a third data signal is generated which constitutes the difference between the data from a fourth Sa-substituted compound and an unsubstituted compound; a fourth data signal is generated from the first three data signals, and the measured data signal and the fourth data signal are compared with one another.