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bioconductor-psmatch

The PSMatch package helps proteomics practitioners to load, handle and manage Peptide Spectrum Matches. It provides functions to model peptide-protein relations as adjacency matrices and connected components, visualise these as graphs and m

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PSMatch

Dependencies & Environment

Package-intrinsic requirements from the Bioconductor landing page — reproduce in any R environment.

  • Version: 1.16.0 · Bioconductor: 3.23 · R: ≥ 4.6
  • Depends: S4Vectors, PTMods
  • Imports: igraph, Spectra, Matrix, BiocParallel, BiocGenerics, ProtGenerics, QFeatures, MsCoreUtils
  • Install: BiocManager::install("PSMatch")

When to Use

  • Fragment Ion Calculation: Calculating theoretical MS2 fragment ions (b and y ions) for a peptide sequence using calculateFragments.
  • Fragment Visualisation: Visualising matched b- and y-ion fragment sequences directly on an MS spectrum using plotSpectraPTM.
  • Peptide-Protein Modelling: Modelling the relation between peptides and proteins as an adjacency matrix using makeAdjacencyMatrix.
  • Protein Group Resolution: Partitioning complex peptide-protein graphs into independent subgraphs using ConnectedComponents to explore shared and unique peptides.

When NOT to Use

  • For handling and processing raw mass spectrometry spectra, use Spectra because PSMatch relies on it for raw data representation and extraction.
  • For managing multi-level quantitative proteomics data, use QFeatures because PSMatch focuses on PSM-level filtering and structural relationships.
  • For applying and managing peptide modifications, use PTMods because PSMatch delegates canonical modification handling to it.

Data Requirements

  • Identification Data: Imported as a PSM object containing columns for peptide sequences (e.g., "sequence") and protein accessions (e.g., "DatabaseAccess").
  • Raw MS Data: Loaded as a Spectra object for fragment ion visualisation.
  • Quantitative Data: Can be imported as a SummarizedExperiment object with protein groups named by peptide sequences.

Key Parameters

  • addCarbamidomethyl: Logical in calculateFragments and plotSpectraPTM to apply carbamidomethylation of cysteines by default.
  • variableModifications: Named numeric vector in calculateFragments or plotSpectraPTM to apply variable mass modifications.
  • binary: Logical in makeAdjacencyMatrix to create a binary matrix instead of counting occurrences.
  • protColors: Numeric or character in plotAdjacencyMatrix to control protein node colours based on string distances.
  • pepColors: Character vector in plotAdjacencyMatrix to colour peptide nodes (e.g., by search engine score).
  • split: Character in makeAdjacencyMatrix (e.g., ";") to split protein groups into individual proteins.

Best Practices

  • Filter out decoy hits and low-rank matches using filterPsmDecoy and filterPsmRank before constructing adjacency matrices.
  • Merge raw Spectra data with PSM identification data using joinSpectraData to enable fragment visualisation.
  • Use prioritiseConnectedComponents to rank and identify the most interesting connected components (e.g., those with multiple shared peptides).
  • Extract specific subgraphs using connectedComponents to manually inspect complex protein groups with plotAdjacencyMatrix.

Common Pitfalls

  • Overlapping fragment ions in visualisations: Restricted plot windows can cause text to overlap. Fix: Run plotSpectraPTM locally or adjust the xlim parameter in plotSpectra.
  • Duplicate keys when merging: Merging spectra and PSMs can result in duplicates. Fix: Be aware that joinSpectraData will only keep the last instance if duplicates are found in the key.
  • Missing modifications: Fragments might not match the spectrum if fixed modifications are ignored. Fix: Ensure addCarbamidomethyl = TRUE or explicitly pass modifications via fixedModifications.

Alternatives

  • Spectra: For core MS data infrastructure and raw spectra manipulation.
  • QFeatures: For downstream quantitative protein-level aggregation and statistical analysis.
  • PTMods: For defining and retrieving canonical peptide modifications.

Citations

  • Gatto L, Rainer J, Gibb S, Wieczorek S, Burger T, Deflandre G (2026). PSMatch: Handling and Managing Peptide Spectrum Matches. R package.

References

<!-- biomate-cta -->

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