public int IsInWithPPM(double mass, int[] mass_inten, ref double mass_error) //误差窗口内最高峰
{
int start = (int)(mass - mass * Ppm_mass_error);
int end = (int)(mass + mass * Ppm_mass_error);
if (start <= 0 || end >= Config_Help.MaxMass)
{
return(-1);
}
double maxInten = 0.0;
int max_k = -1;
for (int k = mass_inten[start - 1]; k < mass_inten[end]; ++k)
{
PEAK peak = (PEAK)(Spec.Peaks[k]);
double tmpd = System.Math.Abs((peak.Mass - mass) / mass);
if (tmpd <= Ppm_mass_error && peak.Intensity > maxInten)
{
maxInten = peak.Intensity;
max_k = k;
}
}
if (max_k != -1)
{
mass_error = (((PEAK)(Spec.Peaks[max_k])).Mass - mass) * 1.0e6 / mass; //实验质量-理论质量
}
return(max_k);
}
public bool Equals(PEAK other)
{
if (other == null)
{
return(false);
}
return(this.Mass.Equals(other.Mass)); // && this.mod_index.Equals(other.mod_index)
}
private void translateCharge(int j, Spectra out_spectra, int charge)
{
double mass = this.Peaks[j].Mass;
mass *= charge;
mass -= ((charge - 1) * Config_Help.massZI);
PEAK peak = new PEAK(mass, this.Peaks[j].Intensity);
out_spectra.Peaks.Add(peak);
}
public double Value; //Mass_Error+30*Intensity_Error
public MS1_Pair_Peak(PEAK ori_peak, PEAK pair_peak, double N_mass, int N_number)
{
this.Ori_Peak = ori_peak;
this.Pair_Peak = pair_peak;
this.N_Mass = N_mass;
this.N_Number = N_number;
this.Mass_Error = Math.Abs(Math.Abs(Ori_Peak.Mass - Pair_Peak.Mass) - N_mass) * 1e6 / Ori_Peak.Mass;
this.Intensity_Error = Math.Abs(Pair_Peak.Intensity / Ori_Peak.Intensity - 1);
this.Value = Mass_Error + Intensity_Error * 30;
}
int IComparable.CompareTo(Object obj)
{
PEAK temp = (PEAK)obj;
if (this.Mass > temp.Mass)
{
return(1);
}
else if (this.Mass < temp.Mass)
{
return(-1);
}
return(0);
}
public override bool Equals(object obj)
{
if (obj == null)
{
return(false);
}
PEAK temp = obj as PEAK;
if (temp == null)
{
return(false);
}
else
{
return(Equals(temp));
}
}
//误差在ppm_mass_error范围内的误差最小的峰的索引号
public static int IsInWithPPM2(double mass, int[] mass_inten, double ppm_mass_error, ObservableCollection <PEAK> peaks)
{
int start = (int)(mass - mass * ppm_mass_error);
int end = (int)(mass + mass * ppm_mass_error);
if (start <= 0 || end >= Config_Help.MaxMass)
{
return(-1);
}
double min_mz_error = double.MaxValue;
int min_k = -1;
for (int k = mass_inten[start - 1]; k < mass_inten[end]; ++k)
{
PEAK peak = (PEAK)(peaks[k]);
double tmpd = System.Math.Abs((peak.Mass - mass) / mass);
if (tmpd <= ppm_mass_error && tmpd < min_mz_error)
{
min_mz_error = tmpd;
min_k = k;
}
}
return(min_k);
}
//误差在ppm_mass_error范围内的最高峰的索引号
public static int IsInWithPPM(double mass, int[] mass_inten, double ppm_mass_error, ObservableCollection <PEAK> peaks)
{
int start = (int)(mass - mass * ppm_mass_error);
int end = (int)(mass + mass * ppm_mass_error);
if (start <= 0 || end >= Config_Help.MaxMass)
{
return(-1);
}
double maxInten = 0.0;
int max_k = -1;
for (int k = mass_inten[start - 1]; k < mass_inten[end]; ++k)
{
PEAK peak = (PEAK)(peaks[k]);
double tmpd = System.Math.Abs((peak.Mass - mass) / mass);
if (tmpd <= ppm_mass_error && peak.Intensity > maxInten)
{
maxInten = peak.Intensity;
max_k = k;
}
}
return(max_k);
}