Package peakml.chemistry

Class Summary
MolecularFormula Implementation of a container keeping track of the atom counts for a molecular formula.
MolecularFormula.SubFormula  
Molecule Implementation of a class tracking all the properties of a molecule.
MoleculeDB  
PeriodicTable This class stores the periodic table of elements with precise masses.
PeriodicTable.Derivative http://mass-spec.stanford.edu/assets/SUMS_common_ESI_ions.pdf http://fiehnlab.ucdavis.edu/staff/kind/Metabolomics/MS-Adduct-Calculator/
PeriodicTable.Element Central class describing all the properties of an element.
PeriodicTable.Isotope Central class describing all the properties of an isotope.
PeriodicTable.NaturalIsotope  
Protein  
 

Enum Summary
Mass In chemistry two methods for calculating the mass of a molecule are used.
Polarity The polarity setting of the instrument used when collecting the data.
Protein.Type