UDC 621.384.8:543.51
RELIABILITY OF IDENTIFICATION METHODS
IN CHROMATOGRAPHY-MASS SPECTROMETRY
A. E. Malyutin, Ph.D. (Phys. and Math.), associate professor, RSREU, Ryazan, Russia;
orcid.org/0000-0002-1704-0792, e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.
The aim of the work is to study various methods for identifying substances in gas chromatography-mass
spectrometry and to establish methods being optimal for automatic identification of toxic substances. Various
algorithms for comparing spectra in library identification method, criteria for making a decision on
identification, types of errors arising in this case, and criteria for identification reliability are considered. A
comparative study of various algorithms for identifying small amounts of substances is carried out, taking
into account the factors that distort mass spectra, such as statistical nature of mass spectrum formation as
well as systematic and random background. Optimal identification criteria and detection thresholds for substances
are determined.
Key words: chromatography-mass spectrometry, mass spectrum, identification methods, identification
reliability, substance detection threshold.