/// <summary> /// Initializes a new instance of the <see cref="DriftTimeTarget"/> class. /// </summary> /// <param name="libraryEntryName"> /// The library Entry Name. /// </param> /// <param name="normalizedDriftTimeInMs"> /// The drift time. /// </param> /// <param name="empiricalFormula"> /// The empirical formula. /// </param> /// <param name="adduct"> /// The adduct. /// </param> public DriftTimeTarget(string libraryEntryName, double normalizedDriftTimeInMs, string empiricalFormula, IonizationAdduct adduct) : base(empiricalFormula, adduct, libraryEntryName) { this.NormalizedDriftTimeInMs = normalizedDriftTimeInMs; this.TargetType = TargetType.MoleculeWithKnownDriftTime; }
/// <summary> /// Initializes a new instance of the <see cref="MolecularTarget"/> class. /// Constructor for non peptides with composition /// </summary> /// <param name="empiricalFormula"> /// The empirical formula. /// </param> /// <param name="ionization"> /// The ionization. /// </param> /// <param name="correspondingChemical"> /// The CorrespondingChemical Identifier. /// </param> public MolecularTarget(string empiricalFormula, IonizationAdduct ionization, string correspondingChemical) { this.correspondingChemical = correspondingChemical; this.Setup(empiricalFormula, ionization); }
/// <summary> /// Initializes a new instance of the <see cref="MolecularTarget"/> class. /// </summary> /// <param name="empiricalFormula"> /// The empirical formula. /// </param> /// <param name="ionization"> /// The ionization. /// </param> /// <param name="correspondingChemical"> /// </param> /// <param name="adductMultiplier"> /// The adductMultiplier. /// </param> public MolecularTarget(string empiricalFormula, IonizationMethod ionization, string correspondingChemical, int adductMultiplier = 1) { this.correspondingChemical = correspondingChemical; IonizationAdduct adduct = new IonizationAdduct(ionization, adductMultiplier); this.Setup(empiricalFormula, adduct); }
/// <summary> /// The setup. /// </summary> /// <param name="empiricalFormula"> /// The empirical formula. /// </param> /// <param name="ionization"> /// The ionization. /// </param> private void Setup(string empiricalFormula, IonizationAdduct ionization) { this.EmpiricalFormula = empiricalFormula; // parse the small molecule empirical formula this.CompositionWithoutAdduct = MoleculeUtil.ReadEmpiricalFormula(empiricalFormula); // Compensate for mass changes due to ionization this.CompositionWithAdduct = ionization.ModifyComposition(this.CompositionWithoutAdduct); this.MonoisotopicMass = this.CompositionWithoutAdduct.Mass; this.MassWithAdduct = this.CompositionWithAdduct.Mass; this.TargetType = TargetType.Molecule; this.Adduct = ionization; }