C# Class CSMSL.Chemistry.IsotopicDistribution

Calculates the isotopic distributions of molecules
C# version by Derek Bailey 2014 This is a port of software written in C++ and detailed in the following publication: Molecular Isotopic Distribution Analysis (MIDAs) with Adjustable Mass Accuracy. Gelio Alves, Aleksy Y. Ogurtsov, and Yi-Kuo Yu J. Am. Soc. Mass Spectrom. (2014) 25:57-70 DOI: 10.1007/s13361-013-0733-7 Please cite that publication if using these algorithms in your own publications.
Show file Open project: dbaileychess/CSMSL Class Usage Examples

Public Methods

Method Description
CalculateDistribuition ( ChemicalFormula formula, int topNPeaks = int.MaxValue, Normalization normalization = Normalization.Sum ) : MZSpectrum
CalculateDistribuition ( IChemicalFormula obj, int topNPeaks = int.MaxValue, Normalization normalization = Normalization.Sum ) : MZSpectrum
CalculateDistribuition ( string chemicalFormula, int topNPeaks = int.MaxValue, Normalization normalization = Normalization.Sum ) : MZSpectrum
IsotopicDistribution ( double fineResolution = 0.01, double minProbability = 1e-200, double molecularWeightResolution = 1e-12 ) : System

Private Methods

Method Description
CalculateFineGrain ( List elementalComposition, Normalization normalization ) : MZSpectrum
FTFineGrainedID ( List elementalComposition, List tPolynomial, double resolution ) : void
FactorLn ( int n ) : double
FourierTransform ( double data, int nn, int isign ) : void
MergeFinePolynomial ( List tPolynomial ) : List
MultipleFinePolynomialRecursiveHelper ( int mins, int maxs, int indices, int index, IList fPolynomial, IList elementalComposition, int atoms, double minProb, int maxValue ) : void
MultiplyFineFinalPolynomial ( List tPolynomial, List fPolynomial, List fgidPolynomial ) : void
MultiplyFinePolynomial ( List elementalComposition ) : List
SetResolution ( double monoisotopicMass ) : void

Method Details

CalculateDistribuition() public method

public CalculateDistribuition ( ChemicalFormula formula, int topNPeaks = int.MaxValue, Normalization normalization = Normalization.Sum ) : MZSpectrum
formula ChemicalFormula
topNPeaks int
normalization Normalization
return MZSpectrum

CalculateDistribuition() public method

public CalculateDistribuition ( IChemicalFormula obj, int topNPeaks = int.MaxValue, Normalization normalization = Normalization.Sum ) : MZSpectrum
obj IChemicalFormula
topNPeaks int
normalization Normalization
return MZSpectrum

CalculateDistribuition() public method

public CalculateDistribuition ( string chemicalFormula, int topNPeaks = int.MaxValue, Normalization normalization = Normalization.Sum ) : MZSpectrum
chemicalFormula string
topNPeaks int
normalization Normalization
return MZSpectrum

IsotopicDistribution() public method

public IsotopicDistribution ( double fineResolution = 0.01, double minProbability = 1e-200, double molecularWeightResolution = 1e-12 ) : System
fineResolution double
minProbability double
molecularWeightResolution double
return System