C# Class MetFragNET.Spectra.FragmentPeakAssigner

ファイルを表示 Open project: NonlinearDynamics/MetFrag.NET Class Usage Examples

Public Methods

Method Description
AssignFragmentPeak ( IList fragments, IEnumerable peakList, double mzabs, double mzppm ) : void

Private Methods

Method Description
GetMolecularFormula ( IAtomContainer ac ) : IMolecularFormula
GetMolecularFormulaAsString ( IAtomContainer ac ) : string
GetNeutralChange ( IChemObject ac, int hydrogensAdded ) : string
MatchByMass ( IAtomContainer ac, double peak, double mzabs, double mzppm, double &matchedMass, double &hydrogenPenalty, int &hydrogensAdded ) : bool

Method Details

AssignFragmentPeak() public method

public AssignFragmentPeak ( IList fragments, IEnumerable peakList, double mzabs, double mzppm ) : void
fragments IList
peakList IEnumerable
mzabs double
mzppm double
return void