New Trends in Chemical Identification Methodology

The main techniques, approaches, methods, and information products used in recent years for the identification of chemical compounds are summarized. The methodology used in target analysis has largely remained unchanged; only the identification criteria have undergone some adjustments. The scope of research in non-target analysis has been significantly expanded. In this case, the main problems lie in revealing candidates for identification. These versions are tested against typical criteria of target analysis. Effective search for suitable candidate compounds has become possible with the apearance of modern high-resolution chromatography–mass spectrometers and progress in informatics. The latter includes the development of algorithms and programs for processing chromatographic and mass spectrometric data; comparing them with reference values; and predicting mass spectra, retention parameters, and other quantities. Chemical databases enable the assessment of the prevalence of chemical compounds and, correspondingly, their potential as candidates for identification.