/// <summary>
/// The method returns the m/z that you should look for, when m/z alignment is considered
/// </summary>
/// <param name="theorMZ"></param>
/// <param name="scan"> </param>
/// <returns></returns>
public double GetTargetMZAligned(double theorMZ, double scan = -1)
{
if (MassAlignmentInfo == null)
{
return(theorMZ);
}
var ppmShift = MassAlignmentInfo.GetPpmShift(theorMZ, (int)scan);
var alignedMZ = theorMZ + (ppmShift * theorMZ / 1e6);
return(alignedMZ);
}
/// <summary>
/// Returns the adjusted m/z after alignment
/// </summary>
/// <param name="observedMZ"></param>
/// <param name="scan"></param>
/// <returns></returns>
public double GetAlignedMZ(double observedMZ, double scan = -1)
{
if (MassAlignmentInfo == null)
{
return(observedMZ);
}
var ppmShift = MassAlignmentInfo.GetPpmShift(observedMZ, (int)scan);
var alignedMZ = observedMZ - (ppmShift * observedMZ / 1e6);
return(alignedMZ);
}