opentfraw 1.0.0

Rust parser for Thermo Fisher RAW mass spectrometry files

opentfraw -- Python bindings

Python bindings for the OpenTFRaw Rust crate. Reads Thermo Fisher .raw mass spectrometry files via a NumPy-friendly API.

Install (from source)

cd python
pip install maturin
maturin develop --release

Quickstart

import opentfraw

raw = opentfraw.RawFile("experiment.raw")
print(len(raw), raw.instrument_model)

# Per-scan metadata + peaks as numpy arrays
s = raw.scan(1)
print(s["ms_level"], s["retention_time"], s["filter_string"])
mz = s["mz"]              # numpy.float64[:]
intensity = s["intensity"] # numpy.float32[:]

# Convert to mzML
raw.to_mzml("experiment.mzML")

API

• RawFile(path) — load a .raw file
• .num_scans, .first_scan, .last_scan, .instrument_model, .path
• .peaks(scan_number) -> (mz, intensity) — fast centroided arrays
• .scan_filter(scan_number) -> str | None — Thermo scan filter string
• .scan(scan_number) -> dict — full per-scan metadata + arrays
• .iter_scans() -> list[dict] — every scan as dicts
• .to_mzml(out_path) — write mzML 1.1.0

This is an early preview. Feedback welcome.