US 12,293,907 B2
Physical-chemical property scoring for structure elucidation in ion spectrometry
Rohan Thakur, Mountain View, CA (US); and Robin Park, San Diego, CA (US)
Filed by Bruker Scientific LLC, Billerica, MA (US)
Filed on Mar. 7, 2022, as Appl. No. 17/688,470.
Claims priority of provisional application 63/208,801, filed on Jun. 9, 2021.
Claims priority of provisional application 63/195,958, filed on Jun. 2, 2021.
Prior Publication US 2022/0392757 A1, Dec. 8, 2022
Int. Cl. H01J 49/00 (2006.01); G01N 33/68 (2006.01); G16C 20/20 (2019.01)
CPC H01J 49/0036 (2013.01) [G01N 33/6848 (2013.01); G16C 20/20 (2019.02)] 20 Claims
OG exemplary drawing
 
1. A method of associating molecular structures with signal peaks in spectrometry data obtained from separation according to one or more physical-chemical properties, comprising:
providing one or more signal peaks in acquired spectrometry data being related to an experimental value of mobility or a mobility-related property taken from a group including: collision cross section, collision cross section to charge ratio, and drift time of an ionic species through a drift tube ion mobility separator;
ascertaining one or more molecular structure candidates suitable for being associated with the one or more signal peaks;
providing by one of calculating, estimating, deriving and deducing for each molecular structure candidate a distribution of first match scores as a function of mobility or the mobility-related property, each distribution being configured such that it results in a region of highest first match score and first adjacent region of reduced first match score in relation thereto along a mobility or mobility-related property scale, wherein each distribution is further configured such that it results in a second adjacent region of reduced first match score in relation to the region of highest first match score and first adjacent region of reduced first match score;
defining a presumed first match score for each molecular structure candidate as output from the respective distribution on applying the experimental value of mobility or the mobility-related property of the one or more signal peaks; and
using the presumed first match score in a step of associating a molecular structure with the one or more signal peaks.