OpenWRaw
OpenWRaw is one of the vendor readers in
OpenMassSpec, a Rust- and
Python-native stack for proteomics raw-file access. Sibling readers:
OpenTFRaw (Thermo .raw),
OpenTimsTDF (Bruker .d/).
OpenWRaw is a Rust library that reads Waters MassLynx .raw
acquisition directories - the directory-based format produced by
Waters LC-MS instruments (Synapt, Xevo, ACQUITY, and related product
lines).
It runs on Linux, macOS, and Windows with no native or system dependencies. The format was decoded by binary analysis of a corpus of public mass-spectrometry datasets (PRIDE accessions).
Optional Python bindings are available via the
openwraw wheel.
What it covers
| Component | Status |
|---|---|
_HEADER.TXT (metadata + calibration) | supported |
_extern.inf (instrument geometry) | supported |
_FUNCTNS.INF (function descriptors) | supported |
_FUNCnnn.IDX Variant A (22-byte) | supported |
_FUNCnnn.IDX Variant B (30-byte) | supported |
_FUNCnnn.DAT Encoding A (6-byte records) | supported |
_FUNCnnn.DAT Encoding D (8-byte floating m/z) | supported |
_FUNCnnn.DAT Encoding E (12-byte records) | supported for public LCT Premier and Xevo G2-XS lock-mass fixtures; flags/auxiliary word unresolved |
| Ion mobility (drift time) | not decoded |
| Lock-mass correction | not applied |
_CHROMS.INF + _CHROnnn.DAT chromatograms | supported |
| mzML export | supported |
Apex3D .bin files, _PROCnnn files | not read |
Validated instrument classes:
| Instrument class | Encoding | IDX Variant |
|---|---|---|
| QTOF Ultima | A | A |
| Vion (UNIFI export), SYNAPT G2 | D | A |
| SYNAPT G2-S / G2-Si / XS | D | B |
| Xevo G2-XS QTof, Xevo G3 | D (some lock-mass functions E) | B |
SYNAPT scans are decoded as m/z and intensity only; ion mobility is not decoded.
Next steps
- Install the Rust crate or the Python package.
- Run through the Quickstart.
- Read the Format specification for the directory layout and per-file binary layouts.
- Browse the API on docs.rs.
License
OpenWRaw is Apache-2.0 licensed. See License.