/// <summary>
/// joins the spectra formed by the isotopes of n elements
/// </summary>
/// <param name="ItPeaks">(double[elements,kmax]) spectra of the elements</param>
/// <returns>(double[]) sum spectrum of the n elements</returns>
private static mzI[] joinIsot(double[,] ItPeaks, double thPrecMass)
{
int bound = ItPeaks.GetUpperBound(1);
int bound2 = ItPeaks.GetUpperBound(0);
// massShift was: mass shift from each peak to the next peak
// currently, as most experiments analysed by QuiXoT are 18O,
// it is set to deltaR/2, where deltaR is the difference between
// 16O and 16O
double massShift = 2.00424578 / 2;
mzI[] sum = new mzI[bound + 1];
mzI[] jIsot = new mzI[bound + 1];
//Initialize the matrix sum with the first value of the matrix ItPeaks
for (int i = 0; i <= bound; i++)
{
sum[i].I = ItPeaks[0, i];
sum[i].mz = thPrecMass + i * massShift;
}
//Join the spectra in the matrix sum
if (ItPeaks.GetUpperBound(0) > 1)
{
for (int numSpectra = 1; numSpectra <= bound2; numSpectra++)
{
for (int i = 0; i <= bound; i++)
{
for (int j = 0; j <= bound; j++)
{
if ((i + j) <= bound)
{
jIsot[i + j].I += sum[i].I * ItPeaks[numSpectra, j];
jIsot[i + j].mz = thPrecMass + (i * massShift + j);
}
}
}
jIsot.CopyTo(sum, 0);
if (numSpectra < bound2)
{
jIsot = null;
jIsot = new mzI[bound + 1];
}
}
}
return(jIsot);
}
/// <summary>
/// joins the spectra formed by the isotopes of n elements
/// </summary>
/// <param name="ItPeaks">(double[elements,kmax]) spectra of the elements</param>
/// <returns>(double[]) sum spectrum of the n elements</returns>
private static mzI[] joinIsot(double[,] ItPeaks, double thPrecMass)
{
int bound = ItPeaks.GetUpperBound(1);
int bound2 = ItPeaks.GetUpperBound(0);
double massShift = 1.003;
mzI[] sum = new mzI[bound + 1];
mzI[] jIsot = new mzI[bound + 1];
//Initialize the matrix sum with the first value of the matrix ItPeaks
for (int i = 0; i <= bound; i++)
{
sum[i].I = ItPeaks[0, i];
sum[i].mz = thPrecMass + i * massShift;
}
//Join the spectra in the matrix sum
if (ItPeaks.GetUpperBound(0) > 1)
{
for (int numSpectra = 1; numSpectra <= bound2; numSpectra++)
{
for (int i = 0; i <= bound; i++)
{
for (int j = 0; j <= bound; j++)
{
if ((i + j) <= bound)
{
jIsot[i + j].I += sum[i].I * ItPeaks[numSpectra, j];
jIsot[i + j].mz = thPrecMass + (i * massShift + j);
}
}
}
jIsot.CopyTo(sum, 0);
if (numSpectra < bound2)
{
jIsot = null;
jIsot = new mzI[bound + 1];
}
}
}
return(jIsot);
}