private void buttonXtract_Click(object sender, EventArgs e)
{
if (textBoxScanNo.Text.Length == 0)
{
MessageBox.Show("Please enter a valid scan number");
return;
}
double theoreticalMH = double.Parse(textBoxTheoreticalMass.Text);
int scanNo = int.Parse(textBoxScanNo.Text);
SQTLight s = new SQTLight(null);
s.PeptideSequenceCleaned = "N/A";
XQuantClusteringParameters myParams = parameters1.GetFromScreen();
Stopwatch stopwatch = new Stopwatch();
stopwatch.Start();
Dictionary <string, List <Quant> > theQuants = Core35.Quant(getter, s, theoreticalMH, isotopicSignal, scanNo, myParams);
stopwatch.Stop();
Console.WriteLine("Time elapsed: {0}", stopwatch.Elapsed);
foreach (var kvp in theQuants)
{
foreach (Quant q in kvp.Value)
{
//XICViewer viewer = new XICViewer();
//viewer.Plot(q.PrecursorMZ, q.GetIonsLight(), new List<int>() { q.ScanNoMS2 });
//viewer.ShowDialog();
}
}
}
public static Dictionary <string, List <Quant> > Quant(XICGet5 xic, SQTLight theScn, double theoreticalMH, SignalGenerator isotopicSignal, int scnNo, XQuantClusteringParameters myParams)
{
Dictionary <string, List <Quant> > theResults = new Dictionary <string, List <Quants.Quant> >();
//We will obtain the isotopic signal and obtain the XIC according to the most intense isotope
List <double> isoSignal = isotopicSignal.GetSignal(5, theoreticalMH, 0);
int maximumSignalIsotope = isoSignal.IndexOf(isoSignal.Max());
foreach (int z in myParams.AcceptableChargeStates)
{
double pMass = ((double)z - 1.0) * 1.007276466;
double iMass = (maximumSignalIsotope * 1.00335);
double mz = (theoreticalMH + pMass + iMass) / (double)z;
double[,] ic = xic.GetXIC3(Math.Round(mz, 4), myParams.ClusteringPPM, scnNo);
if (ic != null)
{
Quant q = new Quants.Quant(ic, theScn.ScanNumber, z, Math.Round(mz, 4));
if (theResults.ContainsKey(theScn.PeptideSequenceCleaned))
{
theResults[theScn.PeptideSequenceCleaned].Add(q);
}
else
{
theResults.Add(theScn.PeptideSequenceCleaned, new List <Quants.Quant>()
{
q
});
}
}
}
return(theResults);
}