Chuncui Huang, Meijie Hou, Jingyu Yan, Hui Wang, Yu Wang, Cuiyan Cao, Yaojun Wang, Huanyu Gao, Xinyue Ma, Yi Zheng, Dongbo Bu, Wengang Chai, Yan Li, Shiwei Sun
Accurate identification of glycan structures is highly desirable as they are intimately linked to their different functions. However, glycan samples generally exist as mixtures with multiple isomeric structures, making assignment of individual glycan components very challenging, even with the aid of multistage mass spectrometry (MSn ). Here, we present an approach, GIPS-mix, for assignment of isomeric glycans within a mixture using an intelligent group-opting strategy. Our approach enumerates all possible combinations (groupings) of candidate glycans and opts in the best-matched glycan group(s) based on the similarity between the simulated spectra of each glycan group and the acquired experimental spectra of the mixture...
December 22, 2022: Analytical Chemistry