private void btPredict_Click(object sender, EventArgs e)
{
lbOutput.Items.Clear();
string[] lines = tbExportedSpectrum.Lines;
// define the pattern for matching m/z lines;
string mzLinePattern = @"\d+.\d+\t[ ]+\d+.\d+";
string valuePattern = @"\d+.\d+";
List <Ion> peakList = new List <Ion>();
for (int idx = 0; idx < lines.Length; idx++)
{
MatchCollection matches = Regex.Matches(lines[idx], mzLinePattern);
if (matches.Count > 0)
{
matches = Regex.Matches(matches[0].Groups[0].Value, valuePattern);
double mz = double.Parse(matches[0].Groups[0].Value);
double h = double.Parse(matches[1].Groups[0].Value);
peakList.Add(new Ion(mz, h));
}
}
// get the instrument designated precursor m/z and charge state;
double precMz = double.Parse(lines[lines.Length - 2].Trim());
int precZ = int.Parse(lines[lines.Length - 1].Trim());
// predict the precursors;
PrecursorCorrector pc = new PrecursorCorrector();
List <Envelope> envList = pc.FindEnvelopes(peakList, precMz, precZ);
int counter = 0;
foreach (Envelope env in envList)
{
lbOutput.Items.Add("Envelope " + (++counter) + ":");
lbOutput.Items.Add("\tm/z = " + env.MonoisotPeak.MZ + ", z = " + env.Charge);
lbOutput.Items.Add("\tscore = " + env.Score);
lbOutput.Items.Add("");
}
}
