The invention provides a method for grouping measurement data obtained by effecting two or more techniques to provide characterization data characterizing at least one sample with respect to characterizing substances. According to one aspect of the invention, the grouping is effected on the basis of at least one statistical distribution of deviations (.DELTA.m/z.sub.i) of a respective characterizing measurement value. According to another aspect of the invention, the grouping is effected on the basis of at least one collective characteristic of a plurality of respective quantitative measurement values (I.sub.i).