public override XYData GenerateMS(DeconTools.Backend.Core.Run run, ScanSet lcScanSet, ScanSet imsScanSet = null)
{
Check.Require(run != null, string.Format("{0} failed. Run has not been defined.", this.Name));
if (run == null)
{
return(new XYData());
}
Check.Require(run.PeakList != null && run.PeakList.Count > 0, string.Format("{0} failed. Run has not been defined.", this.Name));
if (run.PeakList == null)
{
return(new XYData());
}
var syntheticMSData = new XYData();
var xVals = new List <double>();
var yVals = new List <double>();
foreach (var peak in run.PeakList)
{
var msPeak = (MSPeak)peak;
XYData generatedXYData;
switch (ModeOfPeakWidthCalculation)
{
case SyntheticMSGeneratorFromPeakDataMode.WidthsCalculatedFromSingleValue:
generatedXYData = msPeak.GetTheorPeakData(this.PeakWidthForAllPeaks, 11);
break;
case SyntheticMSGeneratorFromPeakDataMode.WidthsCalculatedOnAPerPeakBasis:
generatedXYData = msPeak.GetTheorPeakData(msPeak.Width, 11);
break;
default:
generatedXYData = msPeak.GetTheorPeakData(this.PeakWidthForAllPeaks, 11);
break;
}
xVals.AddRange(generatedXYData.Xvalues);
yVals.AddRange(generatedXYData.Yvalues);
}
var xyData = new XYData
{
Xvalues = xVals.ToArray(),
Yvalues = yVals.ToArray()
};
return(xyData);
}
public void ExecuteWorkflow2(DeconTools.Backend.Core.Run run)
{
double scanTolerance = 100;
Check.Require(run != null, String.Format("{0} failed. Run not defined.", this.Name));
Check.Require(run.ResultCollection != null && run.ResultCollection.MSPeakResultList != null && run.ResultCollection.MSPeakResultList.Count > 0,
String.Format("{0} failed. Workflow requires MSPeakResults, but these were not defined.", this.Name));
var sortedMSPeakResultList = run.ResultCollection.MSPeakResultList.OrderByDescending(p => p.MSPeak.Height).ToList();
var msGeneratorNeedsInitializing = (this.MSgen == null);
if (msGeneratorNeedsInitializing)
{
this.MSgen = MSGeneratorFactory.CreateMSGenerator(run.MSFileType);
}
var sw = new System.Diagnostics.Stopwatch();
var deconTimes = new List <long>();
var sb = new StringBuilder();
var totalPeaks = sortedMSPeakResultList.Count;
var counter = -1;
var whatPeakWentWhere = new Dictionary <int, string>();
var lastPeakResult = sortedMSPeakResultList.Last();
var chromPeaksCounter = 0;
foreach (var peakResult in sortedMSPeakResultList)
{
counter++;
//if (counter > 10000)
//{
// break;
//}
if (counter % 1000 == 0)
{
var logEntry = DateTime.Now + "\tWorking on peak " + counter + " of " + totalPeaks + "\tMSFeaturesCount =\t" + m_msFeatureCounter + "\tChomPeaks =\t" + chromPeaksCounter;
Logger.Instance.AddEntry(logEntry, m_logFileName);
Console.WriteLine(logEntry);
chromPeaksCounter = 0;
}
//if (peakResult.PeakID == 396293)
//{
// Console.WriteLine(DateTime.Now + "\tWorking on peak " + peakResult.PeakID);
//}
var peakFate = "Undefined";
var peakResultAlreadyIncludedInChromatogram = (peakResult.ChromID != -1);
if (peakResultAlreadyIncludedInChromatogram)
{
peakFate = "Chrom_Already";
}
else
{
var peakResultAlreadyFoundInAnMSFeature = findPeakWithinMSFeatureResults(run.ResultCollection.ResultList, peakResult, scanTolerance);
if (peakResultAlreadyFoundInAnMSFeature)
{
peakFate = "MSFeature_Already";
}
else
{
peakFate = "CHROM";
}
}
whatPeakWentWhere.Add(peakResult.PeakID, peakFate);
try
{
if (peakFate == "CHROM")
{
//generate chromatogram & tag MSPeakResults
var minScanForChrom = peakResult.Scan_num - (int)scanTolerance;
if (minScanForChrom < run.MinLCScan)
{
minScanForChrom = run.MinLCScan;
}
var maxScanForChrom = peakResult.Scan_num + (int)scanTolerance;
if (maxScanForChrom > run.MaxLCScan)
{
maxScanForChrom = run.MaxLCScan;
}
PeakChrom chrom = new BasicPeakChrom();
chrom.ChromSourceData = this.ChromGenerator.GeneratePeakChromatogram(run.ResultCollection.MSPeakResultList, minScanForChrom, maxScanForChrom,
peakResult.MSPeak.XValue, this.ChromGenToleranceInPPM);
if (chrom.IsNullOrEmpty)
{
continue;
}
chrom.XYData = chrom.GetXYDataFromChromPeakData(minScanForChrom, maxScanForChrom);
//remove points from chromatogram due to MS/MS level data
if (run.ContainsMSMSData)
{
chrom.XYData = filterOutMSMSRelatedPoints(run, chrom.XYData);
}
//smooth the chromatogram
chrom.XYData = this.ChromSmoother.Smooth(chrom.XYData);
//detect peaks in chromatogram
chrom.PeakList = this.ChromPeakDetector.FindPeaks(chrom.XYData, 0, 0);
//Console.WriteLine("source peak -> scan= " + peakResult.Scan_num + "; m/z= " + peakResult.MSPeak.XValue);
//chrom.XYData.Display();
if (!chrom.PeakDataIsNullOrEmpty)
{
var chromPeak = chrom.GetChromPeakForGivenSource(peakResult);
if (chromPeak == null)
{
continue;
}
var peakWidthSigma = chromPeak.Width / 2.35; // width@half-height = 2.35σ (Gaussian peak theory)
//now mark all peakResults that are members of this chromPeak
chrom.GetMSPeakMembersForGivenChromPeakAndAssignChromID(chromPeak, peakWidthSigma * 4, peakResult.PeakID);
run.CurrentScanSet = createScanSetFromChromatogramPeak(run, chromPeak);
var tempChromPeakMSFeatures = new List <IsosResult>();
MSgen.Execute(run.ResultCollection);
//trim the XYData to help the peak detector and Deconvolutor work faster
if (run.XYData == null)
{
continue;
}
run.XYData = run.XYData.TrimData(peakResult.MSPeak.XValue - 2, peakResult.MSPeak.XValue + 2);
if (run.XYData == null || run.XYData.Xvalues == null || run.XYData.Xvalues.Length == 0)
{
continue;
}
this.MSPeakDetector.Execute(run.ResultCollection);
//HACK: calling 'deconvolute' will write results to 'isosResultBin' but not to 'ResultList'; I will manually add what I want to the official 'ResultList'
run.ResultCollection.IsosResultBin.Clear();
this.Deconvolutor.Deconvolute(run.ResultCollection);
this.Validator.Execute(run.ResultCollection);
//now, look in the isosResultBin and see what IsosResult (if any) the source peak is a member of
var msfeature = getMSFeatureForCurrentSourcePeak(peakResult, run);
//Console.WriteLine("source peak -> peakID= " + peakResult.PeakID + ";scan= " + peakResult.Scan_num + "; m/z= " + peakResult.MSPeak.XValue);
if (msfeature == null) // didn't find a feature. Source peak might be a 'lone wolf'
{
//Console.WriteLine("No MSFeature found!");
}
else
{
//Console.WriteLine("!!!!!!! MSFeature found!");
double toleranceInMZ = peakResult.MSPeak.Width / 2;
var msFeatureAlreadyExists = checkIfMSFeatureAlreadyExists(msfeature, run.ResultCollection.ResultList, toleranceInMZ, peakWidthSigma);
if (msFeatureAlreadyExists)
{
//Console.WriteLine("---- but MSFeature was already present");
}
else
{
//generate chromatograms and tag other peak members of the isotopic profile...
foreach (var isoPeak in msfeature.IsotopicProfile.Peaklist)
{
PeakChrom isoPeakChrom = new BasicPeakChrom();
isoPeakChrom.ChromSourceData = this.ChromGenerator.GeneratePeakChromatogram(run.ResultCollection.MSPeakResultList, minScanForChrom, maxScanForChrom,
isoPeak.XValue, this.ChromGenToleranceInPPM);
if (!isoPeakChrom.IsNullOrEmpty)
{
isoPeakChrom.GetMSPeakMembersForGivenChromPeakAndAssignChromID(chromPeak, peakWidthSigma * 4, peakResult.PeakID);
}
}
run.ResultCollection.ResultList.Add(msfeature);
m_msFeatureCounter++;
}
}
//Console.WriteLine();
}
}
}
catch (Exception ex)
{
Logger.Instance.AddEntry("ERROR: peakID = " + peakResult.PeakID + "\t" + ex.Message + ";\t" + ex.StackTrace, m_logFileName);
}
var triggerToExport = 10;
if (run.ResultCollection.ResultList.Count > triggerToExport)
{
isosExporter.ExportResults(run.ResultCollection.ResultList);
run.ResultCollection.ResultList.Clear();
exportPeakData(run, m_peakOutputFileName, whatPeakWentWhere);
whatPeakWentWhere.Clear();
}
}
//needs clean up.... sometimes there might be a case where the above loop is broken and we need the last few results written out.
isosExporter.ExportResults(run.ResultCollection.ResultList);
run.ResultCollection.ResultList.Clear();
exportPeakData(run, m_peakOutputFileName, whatPeakWentWhere);
whatPeakWentWhere.Clear();
//foreach (var item in deconTimes)
//{
// Console.WriteLine(item);
//}
//Console.WriteLine("Average = " + deconTimes.Average());
//Console.WriteLine("Top 50 = " + deconTimes.Take(50).Average());
//Console.WriteLine("Next 50 = " + deconTimes.Skip(50).Take(50).Average());
//Console.WriteLine(sb.ToString());
}
