{

EmpiricalFormula methanol("CH3OH"), water("H2O");

// sum up empirical formulae

EmpiricalFormula sum = methanol + water;

// get element from ElementDB

const Element * carbon = ElementDB::getInstance()->getElement("Carbon");

// output number of carbon atoms and average weight

cout << "Formula: " << sum

<< "\n average weight: " << sum.getAverageWeight()

<< "\n # of Carbons: " << sum.getNumberOf(carbon);

// extract the isotope distribution

IsotopeDistribution iso_dist = sum.getIsotopeDistribution(CoarseIsotopePatternGenerator(3));

std::cout << "\n\nCoarse isotope distribution of " << sum << ": \n";

for (const auto& it : iso_dist)

{

cout << "m/z: " << it.getMZ() << " abundance: " << it.getIntensity() << endl;

}