US 12,283,472 B2
Identification of chemical structures
Robert Mistrik, Bratislava (SK); and Michal Raab, Bratislava (SK)
Assigned to HighChem s.r.o., Bratislava (SK)
Appl. No. 15/734,215
Filed by HighChem s.r.o., Bratislava (SK)
PCT Filed Jun. 3, 2019, PCT No. PCT/EP2019/064362
§ 371(c)(1), (2) Date Dec. 1, 2020,
PCT Pub. No. WO2019/229270, PCT Pub. Date Dec. 5, 2019.
Claims priority of application No. 1809018 (GB), filed on Jun. 1, 2018.
Prior Publication US 2021/0210317 A1, Jul. 8, 2021
Int. Cl. H01J 49/00 (2006.01); G16C 20/40 (2019.01); G16C 20/80 (2019.01)
CPC H01J 49/0036 (2013.01) [G16C 20/40 (2019.02); G16C 20/80 (2019.02)] 16 Claims
OG exemplary drawing
 
1. A mass spectrometry system, comprising:
a mass analyser, configured to provide mass spectral data for a substance; and
a control/data system, configured to perform the steps of:
identifying a plurality of candidate chemical structure sets for the substance, each set being identified using one or more respective properties of the mass spectral data, wherein identifying the plurality of candidate chemical structure sets for the substance comprises identifying a first candidate chemical structure set by searching a chemical structure library and identifying a second candidate chemical structure set by searching a mass spectral library comprising chemical structure representations of characterised chemicals and respective mass spectral library data;
identifying a plurality of groups of candidate chemical structures, each group of candidate chemical structures comprising one candidate chemical structure from each candidate chemical structure set; and
determining a level of similarity between candidate chemical structures from different candidate chemical structure sets for each group of candidate chemical structures, so as to determine a likelihood that one of the candidate chemical structures represents the substance.