mzdata

A Rust library for reading mass spectrometry data file formats.

Quickstart

```rust use std::fs::File; use mzdata::io::prelude::; use mzpeaks::{MassErrorType, prelude::}; use mzdata::io::MzMLReader; use mzdata::spectrum::{SignalContinuity};

let reader = MzMLReader::new(File::open("./test/data/small.mzML").unwrap()); for spectrum in reader { println!("Scan {} => BP {}", spectrum.id(), spectrum.peaks().basepeak().mz); if spectrum.signalcontinuity() < SignalContinuity::Profile { let peakpicked = spectrum.intocentroid().unwrap(); println!("Matches for 579.155: {:?}", peakpicked.peaks.allpeaks_for(579.155, 0.02, MassErrorType::Absolute)); } } ```

Supported Formats

1. mzML and indexedmzML
2. MGF

TODO

1. mzML Implementation
   1. Improve unit handling.
2. Iteration behavior
   1. Implement a caching strategy for re-using recently yielded spectra.
3. Other formats?

Disclaimer

This library was made in part to learn Rust, so it may not use the preferred idioms, patterns, or libraries. Any recommendations are welcome.