public void getPeakChromatogramUsingChromGenTest1()
{
var targetMZ = 831.48;
double toleranceInPPM = 20;
Run run = new XCaliburRun2(FileRefs.RawDataMSFiles.OrbitrapStdFile1);
var peakImporter = new DeconTools.Backend.Data.PeakImporterFromText(FileRefs.PeakDataFiles.OrbitrapPeakFile_scans5500_6500);
peakImporter.ImportPeaks(run.ResultCollection.MSPeakResultList);
var chromGen = new ChromatogramGenerator();
run.XYData = chromGen.GenerateChromatogram(run.ResultCollection.MSPeakResultList, run.MinLCScan, run.MaxLCScan, targetMZ, toleranceInPPM, 1);
for (var i = 0; i < run.XYData.Xvalues.Length; i++)
{
run.XYData.Xvalues[i] = run.GetTime(i);
}
// run.XYData.Display();
var counter = 0;
var sb = new StringBuilder();
var sortedList = run.ResultCollection.MSPeakResultList.OrderBy(p => p.MSPeak.XValue);
foreach (var peak in sortedList)
{
counter++;
if (peak.MSPeak.XValue > (targetMZ - 0.1) && peak.MSPeak.XValue < (targetMZ + 0.1))
{
sb.Append(peak.ChromID);
sb.Append("\t");
sb.Append(peak.PeakID);
sb.Append("\t");
sb.Append(peak.Scan_num);
sb.Append("\t");
sb.Append(peak.MSPeak.XValue);
sb.Append("\t");
sb.Append(peak.MSPeak.Height);
sb.Append(Environment.NewLine);
}
}
Console.WriteLine(sb.ToString());
}
public void Test01_getRetentionTimesFromOrbitrapData()
{
Run run = new XCaliburRun2(FileRefs.RawDataMSFiles.OrbitrapStdFile1);
var sb = new StringBuilder();
sb.Append("scan\tRT\n");
for (var i = run.MinLCScan; i <= run.MaxLCScan; i++)
{
var retentionTime = run.GetTime(i);
sb.Append(i);
sb.Append("\t");
sb.Append(retentionTime.ToString("0.000"));
sb.Append(Environment.NewLine);
}
Console.WriteLine(sb.ToString());
}
