An improved algorithm for resolving overlapping peaks in ion mobility spectrometry and its application to the separation of glycan isomers

Hu, Xiangyang; Zhou, Junfei; Li, Junhui; Gao, Wenqing; Zhou, Jun; Yu, Jiancheng; Tang, Keqi

doi:10.1039/d3an01042b

Cited by 2 publications

(2 citation statements)

References 30 publications

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“…Lastly, overlapping of IM peaks and baseline separation of certain glycan isomers remain a potential problem. Recently, Hu et al developed a second-order differentiation combined with a simulated annealing particle swarm optimization (DWSA-PSO) algorithm to deconvolute overlapping IM peaks [173].…”

Section: Glycosplashmentioning

confidence: 99%

Analysis of N‐ and O‐linked site‐specific glycosylation by ion mobility mass spectrometry: State of the art and future directions

Girgis,

Petruncio,

Russo

et al. 2024

Proteomics

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Glycosylation, the major post‐translational modification of proteins, significantly increases the diversity of proteoforms. Glycans are involved in a variety of pivotal structural and functional roles of proteins, and changes in glycosylation are profoundly connected to the progression of numerous diseases. Mass spectrometry (MS) has emerged as the gold standard for glycan and glycopeptide analysis because of its high sensitivity and the wealth of fragmentation information that can be obtained. Various separation techniques have been employed to resolve glycan and glycopeptide isomers at the front end of the MS. However, differentiating structures of isobaric and isomeric glycopeptides constitutes a challenge in MS‐based characterization. Many reports described the use of various ion mobility–mass spectrometry (IM–MS) techniques for glycomic analyses. Nevertheless, very few studies have focused on N‐ and O‐linked site‐specific glycopeptidomic analysis. Unlike glycomics, glycoproteomics presents a multitude of inherent challenges in microheterogeneity, which are further exacerbated by the lack of dedicated bioinformatics tools. In this review, we cover recent advances made towards the growing field of site‐specific glycosylation analysis using IM–MS with a specific emphasis on the MS techniques and capabilities in resolving isomeric peptidoglycan structures. Furthermore, we discuss commonly used software that supports IM–MS data analysis of glycopeptides.

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Section: Glycosplashmentioning

confidence: 99%

Analysis of N‐ and O‐linked site‐specific glycosylation by ion mobility mass spectrometry: State of the art and future directions

Girgis,

Petruncio,

Russo

et al. 2024

Proteomics

View full text Add to dashboard Cite

show abstract

“…Results indicated that HRdm performs with an effective Rp of between 180 and 250 for the highest deconvolution settings. The DWSA‐PSO algorithm [49], implemented in MATLAB, was reported for separating overlapping IM peaks of glycan isomers in TIMS‐MS data using second‐order differentiation combined with simulated annealing particle swarm algorithm based on sine adaptive weights.…”

Section: Computational Approaches For Im‐msmentioning

confidence: 99%

Computational tools and algorithms for ion mobility spectrometry‐mass spectrometry

Ross,

Bhotika,

Zheng

et al. 2024

Proteomics

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Ion mobility spectrometry‐mass spectrometry (IMS‐MS or IM‐MS) is a powerful analytical technique that combines the gas‐phase separation capabilities of IM with the identification and quantification capabilities of MS. IM‐MS can differentiate molecules with indistinguishable masses but different structures (e.g., isomers, isobars, molecular classes, and contaminant ions). The importance of this analytical technique is reflected by a staged increase in the number of applications for molecular characterization across a variety of fields, from different MS‐based omics (proteomics, metabolomics, lipidomics, etc.) to the structural characterization of glycans, organic matter, proteins, and macromolecular complexes. With the increasing application of IM‐MS there is a pressing need for effective and accessible computational tools. This article presents an overview of the most recent free and open‐source software tools specifically tailored for the analysis and interpretation of data derived from IM‐MS instrumentation. This review enumerates these tools and outlines their main algorithmic approaches, while highlighting representative applications across different fields. Finally, a discussion of current limitations and expectable improvements is presented.

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An improved algorithm for resolving overlapping peaks in ion mobility spectrometry and its application to the separation of glycan isomers

Abstract: Despite the popularity of ion mobility spectrometry (IMS) for glycan analysis, its limited structural resolution hinders the effective separation of many glycan isomers. This leads to the overlap of IMS...

Cited by 2 publications

References 30 publications

Analysis of N‐ and O‐linked site‐specific glycosylation by ion mobility mass spectrometry: State of the art and future directions

Analysis of N‐ and O‐linked site‐specific glycosylation by ion mobility mass spectrometry: State of the art and future directions

Computational tools and algorithms for ion mobility spectrometry‐mass spectrometry

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