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Quickstart

Rust​

use openwraw::Reader;

let reader = Reader::open("sample.raw")?;
for function in &reader.functions {
    println!(
        "function {}: {} scans, encoding {:?}",
        function.index,
        function.scan_count(),
        function.encoding
    );
}

// Every non-lock-mass scan, in function then scan order.
for scan in reader.iter_spectra() {
    let scan = scan?;
    println!(
        "function {} scan {}: RT={:.2} min, {} points",
        scan.function_index,
        scan.scan_idx,
        scan.retention_time_min,
        scan.spectrum.mz.len()
    );
}

m/z is calibrated with the polynomial in _HEADER.TXT; no lock-mass correction is applied. Ion mobility is not decoded.

mzML (Rust)​

OpenWRaw is a library and ships no command-line tool. To convert a bundle to indexed mzML from Rust:

let mut out = std::io::BufWriter::new(std::fs::File::create("output.mzML")?);
openwraw::mzml::write_indexed_mzml("sample.raw", &mut out)?;

Lock-mass functions are not written, and spectra carry no mobility arrays.

Python​

import openwraw

r = openwraw.RawReader("sample.raw")
print(r.functions)         # list of FunctionInfo

# Calibrated m/z and intensity for function 1, scan 0
spec = r.read_spectrum(1, 0)
print(spec.mz[:5], spec.intensity[:5])

# Chromatographic channels
for ch in r.channels:
    pts = r.read_chrom(ch.index)
    print(ch.name, ch.units, len(pts), "points")

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