Algorithm for determining the concentrations of substances from spectral data without using standard samples of known composition

Some questions in the general theory of the spectral determination of the composition of mixtures of substances are discussed. Results from a large series of computer simulations are presented which demonstrate the possibility of quantitative analysis of mixtures of substances using a set of spectral measurements and the statistics of the computed spectra. It is found that, in general, the results of an analysis can be described by a matrix whose elements reflect the errors in both the experiments and the calculations.