Identification of chemical substances by testing and screening of hypotheses. I. General

The characteristic features and the constituents of an identification procedure for chemical substances are discussed. This procedure is a screening of identification hypotheses followed by experimental testing of each one. The testing operation consists of comparison of the values of the quantities measured with other measurement results or reference data, resulting in the Student's ratio, the significance level, the matching of spectra, etc. The performance and the correctness of identification are expressed as "identification uncertainty", i.e. the probability of incorrect identification. The statistical significance level and other similarity values in spectra, chromatography retention parameters, etc. are the particular measures of uncertainty. Searching of prior data and estimation of the prior probability of the presence of particular compounds in the sample (matrix) to be analysed simplifies the setting up and cancelling of hypotheses during screening. Usually, identification is made by the analyst taking into account measurement results, prior information and personal considerations. The estimation of uncertainty and rules for the incorporation of prior data, make the result of identification less subjective.