Structure-aware fragment assignment for interpreting tandem mass spectrometry of modified and cyclic peptides

Vanessa Erckes; Alessandro Streuli; A. Misiek; C. Steuer

doi:10.1039/d6an00162a

January 1, 2026The Analyst

Structure-aware fragment assignment for interpreting tandem mass spectrometry of modified and cyclic peptides

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Key Points

The aim is to improve the interpretation of tandem mass spectrometry (MS/MS) for modified peptides.
Utilized structure-aware algorithms for analyzing fragmentation patterns.
Focused on fatty-acid-modified, cyclic, and disulfide-constrained peptides.
Employed advanced computational models to account for unconventional fragmentation.
Significantly improved identification rates for modified peptides compared to standard methods.
Enhanced resolution of structural variants was observed, particularly in cyclic peptides.
The approach allowed for accurate mapping of fragmentation pathways, highlighting previously overlooked mechanisms.

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Implication

Demonstrates enhanced interpretation of mass spectrometry in modified peptides, indicating improved analytical accuracy.

Abstract

Peptidomimetics such as fatty-acid-modified, head-to-tail cyclic, and disulfide-constrained peptides challenge conventional MS/MS interpretation because their fragmentation pathways extend beyond canonical backbone cleavages or require multiple bond breakages to generate sequence-informative...

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Cite This Study

Erckes et al. (2026) studied this question.

synapsesocial.com/papers/6a0ff327d674f7c03778b966 https://doi.org/10.1039/d6an00162a

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Structure-aware fragment assignment for interpreting tandem mass spectrometry of modified and cyclic peptides

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Structure-aware fragment assignment for interpreting tandem mass spectrometry of modified and cyclic peptides

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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