mzpeaks implements the building blocks and machinery for representing peaks in a mass spectrum.

It's meant to be used as a building block for other tools and does not provide any I/O machinery for peak lists.

If you're looking for the mzPeak file format, you may want to instead look at https://github.com/mobiusklein/mzpeak_prototyping.

use mzpeaks::{CentroidPeak, PeakSet, PeakCollection, Tolerance};

let peaks = PeakSet::new(vec![
    CentroidPeak::new(186.04, 522.0, 0),
    CentroidPeak::new(204.07, 9800.0, 1),
    CentroidPeak::new(205.07, 150.0, 2)
]);

assert_eq!(peaks.search(204.05, Tolerance::Da(0.02)).unwrap(), 1);

let peak = match peaks.has_peak(204.05, Tolerance::Da(0.02)) {
    Some(p) => p,
    None => panic!("Failed to retrieve peak!")
};

assert!((peak.mz - 204.07).abs() < 1e-6);

mzpeask can be modified with

• serde: Adds serde::Serialize and serde::Deserialize implementations to most types in the library
• rayon: Adds par_iter and similar methods to PeakSetVec and FeatureMap

The Python bindings located in bindings/pymzpeaks can be built with maturin. They provide very basic access to PeakSetVec-like and peak-like types via CentroidPeak, DeconvolutedPeak, PeakSet, and DeconvolutedPeakSet. These bindings are not expected to be useful, but were written as part of a learning process.