Cited by 79Glycosylation and Glycoproteins ResearchMass Spectrometry Techniques and ApplicationsAdvanced Proteomics Techniques and Applications

The DOI matches its Crossref record; 58 of the 58 references it cites were found in a registry or an index.

Predicting glycan structure from tandem mass spectrometry via deep learning

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Published version of a preprint

Abstract

Glycans constitute the most complicated post-translational modification, modulating protein activity in health and disease. However, structural annotation from tandem mass spectrometry (MS/MS) data is a bottleneck in glycomics, preventing high-throughput endeavors and relegating glycomics to a few experts. Trained on a newly curated set of 500,000 annotated MS/MS spectra, here we present CandyCrunch, a dilated residual neural network predicting glycan structure from raw liquid chromatography–MS/MS data in seconds (top-1 accuracy: 90.3%). We developed an open-access Python-based workflow of raw data conversion and prediction, followed by automated curation and fragment annotation, with predictions recapitulating and extending expert annotation. We demonstrate that this can be used for de novo annotation, diagnostic fragment identification and high-throughput glycomics. For maximum impact, this entire pipeline is tightly interlaced with our glycowork platform and can be easily tested at https://colab.research.google.com/github/BojarLab/CandyCrunch/blob/main/CandyCrunch.ipynb . We envision CandyCrunch to democratize structural glycomics and the elucidation of biological roles of glycans.

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Research works printed but not linked: 2

  1. Rudd, P. M. et al. in Essentials of Glycobiology (eds Varki, A. et al.) Ch. 51 (Cold Spring Harbor Laboratory Press, 2022).
  2. Guo, C., Pleiss, G., Sun, Y. & Weinberger, K. Q. On calibration of modern neural networks. Preprint at http://arxiv.org/abs/1706.04599 (2017). · arXiv

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Metadata

Authors
Urban, J., Jin, C., Thomsson, K. A., Karlsson, N. G., Ives, C. M., Fadda, E., & Bojar, D.
Affiliations
  • Wallenberg Centre for Molecular and Translational Medicine (SE)
  • University of Gothenburg (SE)
  • OsloMet – Oslo Metropolitan University (NO)
  • National University of Ireland, Maynooth (IE)
  • University of Southampton (GB)
Corresponding author
Bojar, Daniel
Venue
Nature Methods
Published
2024-07
Volume
21
Issue
7
Pages
1206-1215
ISSN
  • 1548-7091 (ISSN-L)
  • 1548-7105
OpenAlex
W4400208210
Cited by
79
References
58
Citations by year
2026: 36 · 2025: 26 · 2024: 14
FWCI
10.35
Type
journal article
Language
en
Open access
Locations
  • Nature Methods (publishedVersion, cc-by)
  • bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, cc-by-nd)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
  • ePrints Soton (University of Southampton) (acceptedVersion, other-oa)
Funders
  • Knut och Alice Wallenbergs Stiftelse
  • Vetenskapsrådet (BioMS)
  • Science Foundation Ireland (20/FFP-P/8809)
Topics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Glycosylation and Glycoproteins Research
  • Physical Sciences › Chemistry › Spectroscopy › Mass Spectrometry Techniques and Applications
  • Physical Sciences › Chemistry › Spectroscopy › Advanced Proteomics Techniques and Applications
Keywords
glycan structure prediction, tandem mass spectrometry, deep learning, glycomics, fragment identification, post-translational modification
MeSH terms
Deep Learning, Chromatography, Liquid, Humans, Polysaccharides, Software, Neural Networks, Computer, Tandem Mass Spectrometry, Glycomics, Workflow

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