mscore::data::spectrum

Struct IndexedMzSpectrum

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pub struct IndexedMzSpectrum {
    pub index: Vec<i32>,
    pub mz_spectrum: MzSpectrum,
}
Expand description

Represents a mass spectrum with associated m/z indices, m/z values, and intensities

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§index: Vec<i32>§mz_spectrum: MzSpectrum

Implementations§

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impl IndexedMzSpectrum

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pub fn new(index: Vec<i32>, mz: Vec<f64>, intensity: Vec<f64>) -> Self

Creates a new TOFMzSpectrum instance.

§Arguments
  • index - A vector containing the mz index, e.g., time-of-flight values.
  • mz - A vector containing the m/z values.
  • intensity - A vector containing the intensity values.
§Examples
use mscore::data::spectrum::IndexedMzSpectrum;
use mscore::data::spectrum::MzSpectrum;

let spectrum = IndexedMzSpectrum::new(vec![1000, 2000], vec![100.5, 200.5], vec![50.0, 60.0]);
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pub fn to_resolution(&self, resolution: i32) -> IndexedMzSpectrum

Bins the spectrum based on a given m/z resolution, summing intensities and averaging index values for m/z values that fall into the same bin.

§Arguments
  • resolution - The desired m/z resolution for binning.
§Examples
use mscore::data::spectrum::IndexedMzSpectrum;

let spectrum = IndexedMzSpectrum::new(vec![1000, 2000], vec![100.42, 100.43], vec![50.0, 60.0]);
let binned_spectrum = spectrum.to_resolution(1);

assert_eq!(binned_spectrum.mz_spectrum.mz, vec![100.4]);
assert_eq!(binned_spectrum.mz_spectrum.intensity, vec![110.0]);
assert_eq!(binned_spectrum.index, vec![1500]);
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pub fn vectorized(&self, resolution: i32) -> IndexedMzSpectrumVectorized

Convert the IndexedMzSpectrum to a IndexedMzVector using the given resolution for binning.

After binning to the desired resolution, the binned m/z values are translated into integer indices.

§Arguments
  • resolution - The desired m/z resolution for binning.
§Examples
use mscore::data::spectrum::IndexedMzSpectrum;

let spectrum = IndexedMzSpectrum::new(vec![1000, 2000], vec![100.42, 100.43], vec![50.0, 60.0]);
let binned_spectrum = spectrum.to_resolution(1);

assert_eq!(binned_spectrum.mz_spectrum.mz, vec![100.4]);
assert_eq!(binned_spectrum.mz_spectrum.intensity, vec![110.0]);
assert_eq!(binned_spectrum.index, vec![1500]);
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pub fn filter_ranged( &self, mz_min: f64, mz_max: f64, intensity_min: f64, intensity_max: f64, ) -> Self

Trait Implementations§

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impl Clone for IndexedMzSpectrum

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fn clone(&self) -> IndexedMzSpectrum

Returns a duplicate of the value. Read more
1.0.0 · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for IndexedMzSpectrum

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more
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impl Default for IndexedMzSpectrum

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fn default() -> Self

Returns the “default value” for a type. Read more
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impl Display for IndexedMzSpectrum

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

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🔬This is a nightly-only experimental API. (clone_to_uninit)
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