Struct MzSpectrum

pub struct MzSpectrum {
    pub mz: Vec<f64>,
    pub intensity: Vec<f64>,
}

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

Fields

mz: Vec<f64>

intensity: Vec<f64>

Implementations

impl MzSpectrum

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

Constructs a new MzSpectrum.

Arguments

• mz - A vector of m/z values.
• intensity - A vector of intensity values corresponding to the m/z values.

Panics

Panics if the lengths of mz and intensity are not the same. (actually, it doesn’t at the moment, planning on adding this later)

Example

let spectrum = MzSpectrum::new(vec![200.0, 100.0], vec![20.0, 10.0]);
assert_eq!(spectrum.mz, vec![100.0, 200.0]);
assert_eq!(spectrum.intensity, vec![10.0, 20.0]);

pub fn filter_ranged( &self, mz_min: f64, mz_max: f64, intensity_min: f64, intensity_max: f64, ) -> Self

Filters the m/z values and intensities based on a range of m/z values and intensities.

Arguments

• mz_min - The minimum m/z value.
• mz_max - The maximum m/z value.
• intensity_min - The minimum intensity value.
• intensity_max - The maximum intensity value.

Returns

• MzSpectrum - A new MzSpectrum with m/z values and intensities within the specified ranges.

Example

let spectrum = MzSpectrum::new(vec![100.0, 200.0, 300.0], vec![10.0, 20.0, 30.0]);
let filtered_spectrum = spectrum.filter_ranged(150.0, 250.0, 15.0, 25.0);
assert_eq!(filtered_spectrum.mz, vec![200.0]);
assert_eq!(filtered_spectrum.intensity, vec![20.0]);

pub fn from_collection(collection: Vec<MzSpectrum>) -> MzSpectrum

Trait Implementations

impl Add for MzSpectrum

fn add(self, other: Self) -> MzSpectrum

Combines two MzSpectrum instances by summing up the intensities of matching m/z values.

Description

Each m/z value is quantized to retain at least 6 decimals. If two spectra have m/z values that quantize to the same integer value, their intensities are summed.

Example

let spectrum1 = MzSpectrum { mz: vec![100.523, 101.923], intensity: vec![10.0, 20.0] };
let spectrum2 = MzSpectrum { mz: vec![101.235, 105.112], intensity: vec![15.0, 30.0] };

let combined = spectrum1 + spectrum2;

assert_eq!(combined.mz, vec![100.523, 101.235, 101.923, 105.112]);
assert_eq!(combined.intensity, vec![10.0, 15.0, 20.0, 30.0]);

type Output = MzSpectrum

The resulting type after applying the + operator.

impl Clone for MzSpectrum

fn clone(&self) -> MzSpectrum

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for MzSpectrum

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for MzSpectrum

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Mul<f64> for MzSpectrum

type Output = MzSpectrum

The resulting type after applying the * operator.

fn mul(self, scale: f64) -> Self::Output

Performs the * operation.

impl Serialize for MzSpectrum

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl Sub for MzSpectrum

type Output = MzSpectrum

The resulting type after applying the - operator.

fn sub(self, other: Self) -> Self::Output

Performs the - operation.