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1. (WO2018223025) SYSTEM AND METHOD FOR DETERMINING GLYCAN TOPOLOGY USING TANDEM MASS SPECTRA

Pub. No.:    WO/2018/223025    International Application No.:    PCT/US2018/035649
Publication Date: Fri Dec 07 00:59:59 CET 2018 International Filing Date: Sat Jun 02 01:59:59 CEST 2018
IPC: G06F 19/16
H01J 49/02
G01N 33/68
Applicants: BRANDEIS UNIVERSITY
Inventors: HONG, Pengyu
Title: SYSTEM AND METHOD FOR DETERMINING GLYCAN TOPOLOGY USING TANDEM MASS SPECTRA
Abstract:
The method presented herein includes acquiring a mass spectrum of a molecule that includes mass spectrum peaks corresponding to a precursor ion and fragment ions. The method also includes identifying at least a portion of the fragment ions in the mass spectrum as corresponding to one or more monomer subunit ion of the precursor ion by appending one or more of the fragment ions to an inferable constituent to produce a topology building block. The topology building block is then stored in a candidate pool as corresponding to one or more of the monomer subunit ion if the combined mass of the inferable constituent and one or more of the fragment ions satisfy a first user-defined mass tolerance. One or more candidate topology of the precursor ion is then obtained by combining a plurality of the topology building blocks that satisfy a second user- defined mass tolerance for the precursor ion.