Struct SumFormula

pub struct SumFormula {
    pub formula: String,
    pub elements: HashMap<String, i32>,
}

Fields

formula: String

elements: HashMap<String, i32>

Implementations

impl SumFormula

pub fn new(formula: &str) -> Self

pub fn monoisotopic_weight(&self) -> f64

Calculate the monoisotopic weight of the chemical formula.

Arguments:

None

Returns:

• f64 - The monoisotopic weight of the chemical formula.

Example

use rustms::chemistry::sum_formula::SumFormula;

let formula = "H2O";
let sum_formula = SumFormula::new(formula);
assert_eq!(sum_formula.monoisotopic_weight(), 18.01056468403);

pub fn isotope_distribution(&self, charge: i32) -> MzSpectrum

Generate the isotope distribution of the chemical formula.

Arguments:

• charge - The charge state of the ion.

Returns:

• MzSpectrum - The isotope distribution of the chemical formula.

Example

use rustms::chemistry::sum_formula::SumFormula;
use rustms::ms::spectrum::MzSpectrum;

let formula = "C6H12O6";
let sum_formula = SumFormula::new(formula);
let isotope_distribution = sum_formula.isotope_distribution(1);
let mut first_mz = *isotope_distribution.mz.first().unwrap();
// round to first 5 decimal places
first_mz = (first_mz * 1e5).round() / 1e5;
assert_eq!(first_mz, 181.07066);