C# 클래스 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.
파일 보기 프로젝트 열기: dbaileychess/CSMSL 1 사용 예제들

공개 메소드들

메소드 설명
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

비공개 메소드들

메소드 설명
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

메소드 상세

CalculateDistribuition() 공개 메소드

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

CalculateDistribuition() 공개 메소드

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

CalculateDistribuition() 공개 메소드

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

IsotopicDistribution() 공개 메소드

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