opentfraw 1.0.1

Rust parser for Thermo Fisher RAW mass spectrometry files.
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# OpenTFRaw

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Rust and Python reader for Thermo Fisher `.raw` mass spectrometry files,
covering format versions 8 through 66 (LCQ Classic through Orbitrap
Astral and modern TSQ).

Documentation: [sigilweaver.app/opentfraw/docs](https://sigilweaver.app/opentfraw/docs)

## Install

Rust:

```sh
cargo add opentfraw
```

Python:

```sh
pip install opentfraw
```

## Quickstart

Rust:

```rust
use opentfraw::RawFileReader;

let raw = RawFileReader::open_path("sample.raw")?;
let mut file = std::fs::File::open("sample.raw")?;
for scan_num in 1..=raw.num_scans {
    let peaks = raw.read_scan_peaks(&mut file, scan_num)?;
    println!("scan {scan_num}: {} peaks", peaks.mz.len());
}
```

Python:

```python
import opentfraw

raw = opentfraw.RawFile("run.raw")
mz, intensity = raw.peaks(3)
print(raw.scan(3)["filter_string"])
raw.to_mzml("run.mzML")
```

See the [docs site](https://sigilweaver.app/opentfraw/docs) for the full
guide, format specification, and API reference.

## License

Apache-2.0. See [LICENSE](LICENSE).

The format specification was developed by binary analysis of public
mass-spectrometry datasets (PRIDE accessions). See
[CORPUS.md](CORPUS.md) and [ATTRIBUTION.md](ATTRIBUTION.md).