mf-from-ea
Find a molecular formula from the result of an elemental analysis based on a molecular formula range.
Installation
$ npm install --save mf-from-ea
Usage
const { mfFromEA } = require('mf-from-ea');
let result = mfFromEA(
{ C: 0.8, H: 0.2 }, // elemental analysis result: 80% C, 20% H
{
ranges: 'C0-10 H0-20', // range of molecular formula to explore
maxElementError: 0.003, // 0.3% Allowed error for each element
maxTotalError: 0.01, // 1% total error (absolute sum of element errors)
},
);
console.log(result);
/*
{
mfs: [
{ mf: 'CH3', totalError: 0.002249567989705492, ea: [Array] },
{ mf: 'C2H6', totalError: 0.002249567989705492, ea: [Array] },
{ mf: 'C3H9', totalError: 0.002249567989705409, ea: [Array] },
{ mf: 'C4H12', totalError: 0.002249567989705492, ea: [Array] },
{ mf: 'C5H15', totalError: 0.002249567989705492, ea: [Array] },
{ mf: 'C6H18', totalError: 0.002249567989705409, ea: [Array] }
],
info: { numberMFEvaluated: 231, numberResults: 6 }
}
*/