ArticleJournal of the American Society for Mass Spectrometry2025
In Silico Characterization of Glycan Ions from IM-MS Collision Cross Section.
Article in Journal of the American Society for Mass Spectrometry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- ToxBase: A Multidimensional ToxCast Reference Database for High-Throughput Human Exposome Analysis.Environmental science & technology · 2026Article
- PEAS: An Application for Autonomous Precision Conformation Sampling.Journal of chemical information and modeling · 2025Article
- Assigning Peptide Structure from Ion-Mobility Mass Spectrometry Collision Cross Section Data.Journal of the American Society for Mass Spectrometry · 2025Article
- State Ensemble Energy Recognition (SEER): A Hybrid Gas-Phase Molecular Charge State Predictor.Journal of chemical information and modeling · 2025Article
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Authors and funding
2 authors.
Funding
Abstract
Ion mobility mass spectrometry (IM-MS) can assist in the identification of isobaric chemical analytes by exploiting the difference in their gas phase collision cross-section (CCS) property. In glycomics, reliable glycan characterization remains challenging, even with IM-MS, because of closely related isomeric species and the available binding arrangements of substituted monosaccharides, allowing for the formation of complex structures. Here, we present a computational procedure to obtain gas-phase structural information from the experimental IM-MS CCS data of carbohydrates. The workflow proceeds with high throughput charge modeling of glycan seed structures to determine the precise protonation or deprotonation site. The charge models were then screened by using density functional theory (DFT) to produce candidate charge states for conformation generation. An extensive conformational scoring of the glycan ions was performed quantum mechanically at the DFT D3-B3LYP/6-31G+(d,p) level for the negative mode, [M - H]
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