Function reference

All functions

addMolecules() subMolecules()

Add/subtract sum formulas

decomposeIsotopes() decomposeMass() isotopeScore()

Mass Decomposition of Isotope Patterns

getMolecule() getMass() getMonoisotopic() getIsotope() getFormula() getScore() getValid()

Calculate mass and isotope information for a molecule given as sum formula

initializeElements() .getElement() initializeCHNOPS() initializeCHNOPSMgKCaFe() initializeCHNOPSNaK() initializePSE() initializeCharges()

Initialize (a subset of) elements of the periodic system of elements (PSE)

isotopes

isotope information.

mono_masses

Monoisotopic mass information..