/// <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;
}
