public static void Quantify(this QuantDataCollection quantData, RawDataCollection rawData, IRawDataPlus rawFile, string labelingReagent)
{
MassAnalyzerType quantAnalyzer = rawData.methodData.QuantAnalyzer;
if (quantAnalyzer == MassAnalyzerType.MassAnalyzerFTMS)
{
rawData.ExtractCentroidStreams(rawFile, rawData.methodData.AnalysisOrder);
}
else
{
rawData.ExtractSegmentScans(rawFile, rawData.methodData.AnalysisOrder);
}
int[] scans;
ScanIndex scanIndex = rawData.scanIndex;
Dictionary <int, CentroidStreamData> centroidScans = rawData.centroidStreams;
Dictionary <int, SegmentedScanData> segmentScans = rawData.segmentedScans;
scans = scanIndex.ScanEnumerators[scanIndex.AnalysisOrder];
ProgressIndicator progress = new ProgressIndicator(scans.Length, "Quantifying reporter ions");
quantData.LabelingReagents = labelingReagent;
foreach (int scan in scans)
{
if (quantAnalyzer == MassAnalyzerType.MassAnalyzerFTMS)
{
quantData.Add(scan, new QuantifyReporters(centroidScans[scan], labelingReagent).quantData);
}
else
{
quantData.Add(scan, new QuantifyReporters(segmentScans[scan], labelingReagent).quantData);
}
progress.Update();
}
progress.Done();
rawData.Performed.Add(Operations.Quantification);
}
public static void Check(this RawDataCollection rawData, IRawDataPlus rawFile, List <Operations> operations)
{
if (operations.Contains(Operations.MethodData))
{
if (!rawData.Performed.Contains(Operations.MethodData))
{
rawData.ExtractMethodData(rawFile);
}
}
if (operations.Contains(Operations.PrecursorMasses))
{
if (!rawData.Performed.Contains(Operations.PrecursorMasses))
{
rawData.ExtractPrecursorMasses(rawFile);
}
}
if (operations.Contains(Operations.PrecursorScans))
{
if (!rawData.Performed.Contains(Operations.PrecursorScans))
{
rawData.ExtractPrecursorScans(rawFile);
}
}
if (operations.Contains(Operations.RetentionTimes))
{
if (!rawData.Performed.Contains(Operations.RetentionTimes))
{
rawData.ExtractRetentionTimes(rawFile);
}
}
if (operations.Contains(Operations.ScanIndex))
{
if (!rawData.Performed.Contains(Operations.ScanIndex))
{
rawData.ExtractScanIndex(rawFile);
}
}
if (operations.Contains(Operations.TrailerExtras))
{
if (!rawData.Performed.Contains(Operations.TrailerExtras))
{
rawData.ExtractTrailerExtra(rawFile);
}
}
if (operations.Contains(Operations.Ms1CentroidStreams))
{
if (!rawData.Performed.Contains(Operations.Ms1CentroidStreams))
{
rawData.ExtractCentroidStreams(rawFile, MSOrder: MSOrderType.Ms);
}
}
if (operations.Contains(Operations.Ms2CentroidStreams))
{
if (!rawData.Performed.Contains(Operations.Ms2CentroidStreams))
{
rawData.ExtractCentroidStreams(rawFile, MSOrder: MSOrderType.Ms2);
}
}
if (operations.Contains(Operations.Ms3CentroidStreams))
{
if (!rawData.Performed.Contains(Operations.Ms3CentroidStreams))
{
rawData.ExtractCentroidStreams(rawFile, MSOrder: MSOrderType.Ms3);
}
}
if (operations.Contains(Operations.Ms1SegmentedScans))
{
if (!rawData.Performed.Contains(Operations.Ms1SegmentedScans))
{
rawData.ExtractSegmentScans(rawFile, MSOrder: MSOrderType.Ms);
}
}
if (operations.Contains(Operations.Ms2SegmentedScans))
{
if (!rawData.Performed.Contains(Operations.Ms2SegmentedScans))
{
rawData.ExtractSegmentScans(rawFile, MSOrder: MSOrderType.Ms2);
}
}
if (operations.Contains(Operations.Ms3SegmentedScans))
{
if (!rawData.Performed.Contains(Operations.Ms3SegmentedScans))
{
rawData.ExtractSegmentScans(rawFile, MSOrder: MSOrderType.Ms3);
}
}
if (operations.Contains(Operations.MetaData))
{
if (!rawData.Performed.Contains(Operations.MetaData))
{
rawData.metaData.AggregateMetaData(rawData, rawFile);
}
}
if (operations.Contains(Operations.PeakRetAndInt))
{
if (!rawData.Performed.Contains(Operations.PeakRetAndInt))
{
AnalyzePeaks.CalcPeakRetTimesAndInts(rawData, rawFile);
}
}
if (operations.Contains(Operations.PeakShape))
{
if (!rawData.Performed.Contains(Operations.PeakShape))
{
AnalyzePeaks.CalculatePeakShapes(rawData, rawFile);
}
}
if (operations.Contains(Operations.PeakArea))
{
if (!rawData.Performed.Contains(Operations.PeakArea))
{
AnalyzePeaks.QuantifyPrecursorPeaks(rawData, rawFile);
}
}
}
