OpenWRaw
Part of the OpenMassSpec stack for mass spectrometry raw-file access.
Rust and Python reader for the Waters MassLynx RAW mass spectrometry data format. Cross-platform (Linux, macOS, Windows), with no native or system dependencies.
Documentation: sigilweaver.app/openwraw/docs
Install
Prefer openmassspec-io
with the waters feature/extra unless you need this parser standalone
(minimal dependencies, or building your own abstraction) - the umbrella
gives you format auto-detection, mzML conversion, and Arrow streaming
across all wired-in vendors for free:
cargo add openmassspec-io --features waters
pip install openmassspec[waters]
Standalone:
Rust:
cargo add openwraw
Python:
pip install openwraw
Quickstart
Rust:
use openwraw::Reader;
let r = Reader::open("sample.raw")?;
for f in &r.functions {
println!("function {}: {} scans", f.index, f.scan_count());
}
Python:
import openwraw
r = openwraw.RawReader("sample.raw")
spec = r.read_spectrum(1, 0)
print(spec.mz[:5], spec.intensity[:5])
See the docs site for the full quickstart, guide, and format specification.
Debug logging
OpenWRaw logs how it reads a bundle: which side files it resolved
(including sample-prefixed names), instrument and geometry from
_extern.inf, and for each function the scan count, mass range, chosen
record encoding and why, and calibration. Warnings flag skipped functions,
missing calibration, unreadable _FUNCnnn.STS files, and indexes that
address more bytes than their DAT file holds. Per-scan byte ranges are
logged at trace level.
Rust uses the log facade; install any logger:
RUST_LOG=openwraw=debug your-program sample.raw # with env_logger
Python forwards to the standard logging module under the openwraw
logger. Configure it before opening files:
import logging
logging.basicConfig(level=logging.DEBUG)
import openwraw
openwraw.RawReader("sample.raw")
Include this output when reporting a file that fails to open or decode.
Corpus decode audit
Run every non-lock-mass scan in a directory tree of Waters RAW bundles:
cargo run -p openwraw --release --example audit_corpus -- /path/to/corpus
The command reports opened bundles, decoded scans, and the first error per
bundle, then checks each lock-mass function against its reference compound
(ReferenceMass1 in _extern.inf, or Leu-Enk / Glu-fib). It exits with an
error if any bundle fails to open, any scan fails to decode, or any lock-mass
function is more than 100 ppm off. Add --lock-only to skip the full scan
pass.
The 2026-09-26 corpus audit records the expanded corpus results and the format gaps it exposed.
Repository layout
crates/
openwraw/ Core Rust library
openwraw-py/ PyO3 / maturin Python bindings
docs/ Docusaurus site (format spec + guides)
License
Apache-2.0. See LICENSE.
The format specification was developed by binary analysis of public mass-spectrometry datasets (PRIDE accessions). See ATTRIBUTION.md.
1 maintainer
Metadata
1 maintainer
Release files for openwraw 3.0.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| openwraw-3.0.0.tar.gz | 75.5 kB | Details |
Built distributions (wheels)
Total release size: 15.7 MB
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