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Waters MassLynx

Waters .raw/ bundles are read by openwraw, a pure-Rust reader for the MassLynx on-disk layout (no MassLynx runtime, no DACServer.exe).

Detection​

A path is treated as Waters when:

  • the directory name ends in .raw (case-insensitive), and
  • the directory contains _HEADER.TXT.

Covered features​

  • Function-multiplexed files: each _FUNC###.DAT becomes a contiguous index range in the spectrum stream.
  • Continuum and centroided spectra.
  • Lock-mass / reference scans surfaced as separate functions.
  • Drift-time profiles from Synapt G2-Si / G2-XS series (drift bins are decoded into inv_mobility_per_peak when the function has a populated TOF-IMS table).
  • Indexed mzML with native-id format Waters nativeID format.

Known gaps​

  • MSe DDA reconstruction (high/low energy pairing into precursor / product) is left to downstream tools; the writer emits the two energy traces as independent functions.
  • The _FUNCTNS.INF ion-mode field is currently mapped to polarity only; alternative ion modes (e.g., MS/MS scanning with linked quadrupoles) are reported in scan_mode but not given a dedicated CV term.

Tested instruments​

The conformance suite exercises Waters Xevo G2-XS, Synapt G2-Si, and Vion IMS QTof corpora.

See also​