public MolecularFormula GetAveragineFormula(double mz, int chargeState) { var monoIsotopicMass = mz * chargeState - chargeState * decon2LSMercuryDistribution.ChargeCarrierMass; var empiricalFormula = averagineFormulaCreator.GenerateAveragineFormula(monoIsotopicMass); return(MolecularFormula.Parse(empiricalFormula)); }
public MolecularFormula GetAveragineFormula(double mz, int chargeState) { double monoIsotopicMass = mz * chargeState - chargeState * hornParameters.CCMass; string empiricalFormula = avergineFormulaCreator.GenerateAveragineFormula(monoIsotopicMass, hornParameters.AveragineFormula, hornParameters.TagFormula); return(MolecularFormula.Parse(empiricalFormula)); }
public void CreateDistribution(double mass, int chargeState, double resolution) { string empiricalFormula = avergineFormulaCreator.GenerateAveragineFormula(mass, hornParameters.AveragineFormula, hornParameters.TagFormula); this.molecularFormula = MolecularFormula.Parse(empiricalFormula); this.resolution = resolution; this.chargeState = chargeState; CreateDistribution(this.molecularFormula); }
public void CreateDistribution(double mass, int chargeState, double resolution) { var empiricalFormula = averagineFormulaCreator.GenerateAveragineFormula(mass); MolecularFormula = MolecularFormula.Parse(empiricalFormula); Resolution = resolution; ChargeState = chargeState; CreateDistribution(MolecularFormula); }