PuSH - Publication Server of Helmholtz Zentrum München: Deep learning the collisional cross sections of the peptide universe from a million experimental values.

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Meier, F.* ; Köhler, N. ; Brunner, A.D.* ; Wanka, J.-M.H. ; Voytik, E.* ; Strauss, M.T.* ; Theis, F.J. ; Mann, M.*

Deep learning the collisional cross sections of the peptide universe from a million experimental values.

Nat. Commun. 12:1185 (2021)

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The size and shape of peptide ions in the gas phase are an under-explored dimension for mass spectrometry-based proteomics. To investigate the nature and utility of the 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 < 1%) of our data is sufficient to train a deep recurrent neural network that accurately predicts CCS values solely based on the peptide sequence. Cross section predictions for the synthetic ProteomeTools peptides validate the model within a 1.4% median relative error (R > 0.99). Hydrophobicity, proportion of prolines and position of 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.

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