Deep learning the collisional cross sections of the peptide universe from a million training samples

Autor: Matthias Mann, Andreas-David Brunner, Maximilian T. Strauss, Fabian J. Theis, Eugenia Voytik, Florian Meier, Wanka Jh, Niklas Köhler
Rok vydání: 2020
Předmět:
Popis: The size and shape of peptide ions in the gas phase are an under-explored dimension for mass spectrometry-based proteomics. To explore the nature and utility of the entire peptide collisional cross section (CCS) space, we measure more than a million data points from whole-proteome digests of five organisms with trapped ion mobility spectrometry (TIMS) and parallel accumulation – serial fragmentation (PASEF). The scale and precision (CV 0.99). Hydrophobicity, position of prolines and histidines are main determinants of the cross sections in addition to sequence-specific interactions. CCS values can now be predicted for any peptide and organism, forming a basis for advanced proteomics workflows that make full use of the additional information.
Databáze: OpenAIRE