Expand description
§chemical-formula-rs
This crate provides a simple way to parse and manipulate chemical formulas including weight percent and nested formulas.
The initial motivation was to parse a formula such as Pt5wt%/SiO2, which is heavily used annotation in the field of heterogeneous catalysis.
The parser also accepts flexible catalyst loading notation such as 1%Pt/SiO2, Pt1%/SiO2, and 1 wt % Pt / SiO2, where bare % is treated as wt%.
Another motivation was to parse a nested formula such as (Pt5wt%/SiO2)50wt%(CeO2)50wt%, which can be used to describe a composite material.
We also provide a simple API to convert between molecular formula and weight percent.
§Installation
Please use cargo-edit to always add the latest version of this library:
cargo add chemical-formula§Example
use chemical_formula::prelude::*;
fn main() {
let formula = parse_formula("H2O").unwrap();
println!("Original formula: {:?}", formula);
// Original formula: ChemicalFormula { element: {O, H}, stoichiometry: {H: 2.0, O: 1.0}, wt_percent: {} }
println!("Molecular weight: {:?}", formula.molecular_weight());
// Molecular weight: Ok(18.015)
println!("Wt%: {:?}", formula.to_wt_percent().unwrap());
// Wt%: ChemicalFormula { element: {O, H}, stoichiometry: {}, wt_percent: {H: 11.19067443796836, O: 88.80932556203165} }
let formula = parse_formula("Pt5wt%/SiO2").unwrap();
println!("Original formula: {:?}", formula);
// Original formula: ChemicalFormula { element: {Si, O, Pt}, stoichiometry: {Si: 1.0, O: 2.0}, wt_percent: {Pt: 5.0} }
println!(
"Molecular Formula: {:?}",
formula.to_molecular_formula().unwrap()
);
// Molecular Formula: ChemicalFormula { element: {Si, O, Pt}, stoichiometry: {Si: 1.0, Pt: 0.016209751480873558, O: 2.0}, wt_percent: {} }
println!("Wt%: {:?}", formula.to_wt_percent().unwrap());
// Wt%: ChemicalFormula { element: {Si, O, Pt}, stoichiometry: {}, wt_percent: {Pt: 5.0, Si: 44.406487692026026, O: 50.59351230797397} }
let formula = parse_formula("1 wt % Pt / SiO2").unwrap();
println!("Flexible loading notation: {:?}", formula.to_wt_percent().unwrap());
let formula = parse_formula("(Pt5wt%/SiO2)50wt%(CeO2)50wt%").unwrap();
println!("Original formula: {:?}", formula);
// Original formula: ChemicalFormula { element: {Si, Ce, Pt, O}, stoichiometry: {}, wt_percent: {Si: 22.203243846013017, O: 34.59233931398559, Pt: 2.5000000000000004, Ce: 40.70441684000139} }
println!("Wt%: {:?}", formula.to_wt_percent().unwrap());
// Wt%: ChemicalFormula { element: {Si, Ce, Pt, O}, stoichiometry: {}, wt_percent: {Si: 22.203243846013017, O: 34.59233931398559, Pt: 2.5000000000000004, Ce: 40.70441684000139} }
}§License
Licensed under either of
- Apache License, Version 2.0 (LICENSE-APACHE or http://www.apache.org/licenses/LICENSE-2.0)
- MIT license (LICENSE-MIT or http://opensource.org/licenses/MIT)
at your option.