Crate mzpeaks 

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. For that, consider mzdata

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);

Re-exports

pub use crate::coordinate::CoordinateLike;

pub use crate::coordinate::CoordinateLikeMut;

pub use crate::coordinate::CoordinateRange;

pub use crate::coordinate::CoordinateRangeParseError;

pub use crate::coordinate::IndexType;

pub use crate::coordinate::IndexedCoordinate;

pub use crate::coordinate::IonMobility;

pub use crate::coordinate::MZLocated;

pub use crate::coordinate::Mass;

pub use crate::coordinate::MassLocated;

pub use crate::coordinate::Time;

pub use crate::coordinate::MZ;

pub use crate::mass_error::Tolerance;

pub use crate::mass_error::ToleranceParsingError;

pub use crate::peak::CentroidLike;

pub use crate::peak::CentroidPeak;

pub use crate::peak::DeconvolutedCentroidLike;

pub use crate::peak::DeconvolutedPeak;

pub use crate::peak::IntensityMeasurement;

pub use crate::peak::IntensityMeasurementMut;

pub use crate::peak::KnownCharge;

pub use crate::peak::KnownChargeMut;

pub use crate::peak_set::DeconvolutedPeakSet;

pub use crate::peak_set::MZPeakSetType;

pub use crate::peak_set::MassPeakSetType;

pub use crate::peak_set::PeakCollection;

pub use crate::peak_set::PeakSet;

Modules

coordinate

A type system implementation of a coordinate system that attempts to deal with the different dimensions an observation may be placed in simultaneously.

feature

A feature is a two dimensional mass spectrum concept for a measure over some time unit. It represents something that is located at a constrained but varying coordinate system X over a sequentially ordered dimension Y with an abundance measure at each time point.

feature_map

Collections of features that are ordered and searchable by a coordinate, support fast access and are growable. While the main behaviors are provided through the FeatureMapLike generic trait, a (generic) full implementation is given by FeatureMap.

macros

mass_error

Measure accuracy error tolerance ranges

peak

A peak is the most atomic unit of a (processed) mass spectrum. It represents a location in one (or more) coordinate spaces with an measured intensity value

peak_set

Collections of peaks that are ordered and searchable by a coordinate, support fast access and are growable. While the main behaviors are provided through the PeakCollection generic trait, a (generic) full implementation is given by PeakSetVec.

prelude

A prelude to bring into scope all the traits of this library.

Macros

implement_centroid_conversion

implement_centroidlike

The first argument is the type, the second is whether to strictly adhere to the indexing requirement.

implement_centroidlike_inner

The first argument is the type, the second is whether to strictly adhere to the indexing requirement, and the third is whether or not to generate From specializations.

implement_deconvoluted_centroid_conversion

implement_deconvoluted_centroidlike

The first argument is the type, the second is whether to strictly adhere to the indexing requirement.

implement_deconvoluted_centroidlike_inner

The first argument is the type, the second is whether to strictly adhere to the indexing requirement, and the third is whether or not to generate From specializations.

implement_mass_coord

implement_mz_coord

A set of code generation macros to make a type behave as CentroidLike or DeconvolutedCentroidLike.