IDENTIFICATION OF CHEMICALS USING CHROMATOGRAPHIC RETENTION INDEX Russian patent published in 2017 - IPC G01N30/86 

FIELD: chemistry.

SUBSTANCE: invention relates to identification of unknown compounds and, in particular, but not exclusively, to methods and systems for unknown compounds identification by gas chromatography - mass spectrometry using a retention index as the second parameter for identification. The computer method for creation of a standard compounds database with associated retention indices for unknown compounds identification using gas chromatography - mass spectrometry, GC-MS, includes assessment of the predicted retention index for a standard compound from the mass spectrometric GC-MS standard library on the basis of standard compound atomic structure. Also, the computer method includes assigning of the predicted retention index to a standard compound to create a record in the database, identifying the standard compound and the predicted retention index.

EFFECT: increased reliability and efficiency of unknown compounds identification.

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