/// <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); }