public static RawMetricsDataDDA GetMetricsDataDDA(ScanMetaDataCollectionDDA metaData, MethodDataContainer methodData,
string rawFileName, RetentionTimeCollection retentionTimes, ScanIndex index, PrecursorPeakCollection peakData,
PrecursorScanCollection precursorScans, QuantDataCollection quantData = null)
{
RawMetricsDataDDA metricsData = new RawMetricsDataDDA();
metricsData.DateAcquired = methodData.CreationDate;
metricsData.Instrument = methodData.Instrument;
Console.WriteLine("Calculating metrics");
metricsData.RawFileName = rawFileName;
metricsData.Instrument = methodData.Instrument;
metricsData.MS1Analyzer = methodData.MassAnalyzers[MSOrderType.Ms];
metricsData.MS2Analyzer = methodData.MassAnalyzers[MSOrderType.Ms2];
metricsData.TotalAnalysisTime = retentionTimes[index.ScanEnumerators[MSOrderType.Any].Last()] -
retentionTimes[index.ScanEnumerators[MSOrderType.Any].First()];
metricsData.NumberOfEsiFlags = MetricsCalculations.NumberOfEsiFlags(metaData, index);
metricsData.TotalScans = index.TotalScans;
metricsData.MS1Scans = index.ScanEnumerators[MSOrderType.Ms].Length;
metricsData.MS2Scans = index.ScanEnumerators[MSOrderType.Ms2].Length;
if (methodData.AnalysisOrder == MSOrderType.Ms3)
{
metricsData.MS3Analyzer = methodData.MassAnalyzers[MSOrderType.Ms3];
metricsData.MS3Scans = index.ScanEnumerators[MSOrderType.Ms3].Length;
}
else
{
metricsData.MS3Analyzer = MassAnalyzerType.Any;
metricsData.MS3Scans = 0;
}
var pickedMs1 = new HashSet <int>((from x in index.ScanEnumerators[methodData.AnalysisOrder]
select precursorScans[x].MasterScan)).ToList();
metricsData.MSOrder = methodData.AnalysisOrder;
metricsData.MedianSummedMS1Intensity = MetricsCalculations.GetMedianSummedMSIntensity(metaData.SummedIntensity, index, MSOrderType.Ms);
metricsData.MedianSummedMS2Intensity = MetricsCalculations.GetMedianSummedMSIntensity(metaData.SummedIntensity, index, MSOrderType.Ms2);
metricsData.MedianPrecursorIntensity = (from x in peakData.Keys select peakData[x].ParentIntensity).ToArray().Percentile(50);
metricsData.MedianMS1FillTime = MetricsCalculations.GetMedianMSFillTime(metaData.FillTime, index, MSOrderType.Ms);
metricsData.MedianMS2FillTime = MetricsCalculations.GetMedianMSFillTime(metaData.FillTime, index, MSOrderType.Ms2);
if (methodData.AnalysisOrder == MSOrderType.Ms3)
{
metricsData.MedianMS3FillTime = MetricsCalculations.GetMedianMSFillTime(metaData.FillTime, index, MSOrderType.Ms3);
}
metricsData.MeanTopN = MetricsCalculations.GetMeanMs2ScansPerCycle(metaData.MS2ScansPerCycle);
metricsData.MeanDutyCycle = MetricsCalculations.GetMedianDutyCycle(metaData.DutyCycle, index);
metricsData.MedianMs2FractionConsumingTop80PercentTotalIntensity =
MetricsCalculations.GetMedianMs2FractionConsumingTop80PercentTotalIntensity(
metaData.FractionConsumingTop80PercentTotalIntensity, index);
metricsData.MS1ScanRate = metricsData.MS1Scans / metricsData.TotalAnalysisTime;
metricsData.MS2ScanRate = metricsData.MS2Scans / metricsData.TotalAnalysisTime;
if (methodData.AnalysisOrder == MSOrderType.Ms3)
{
metricsData.MS3ScanRate = metricsData.MS3Scans / metricsData.TotalAnalysisTime;
}
metricsData.MedianBaselinePeakWidth = peakData.PeakShapeMedians.Width.P10;
metricsData.MedianHalfHeightPeakWidth = peakData.PeakShapeMedians.Width.P50;
// we can't access the instrument method in Linux, so we will assume the gradient length is the length of the MS acquisition
metricsData.Gradient = retentionTimes[index.allScans.Keys.Max()];
metricsData.PeakCapacity = metricsData.Gradient / metricsData.MedianHalfHeightPeakWidth;
metricsData.MedianAsymmetryFactor = peakData.PeakShapeMedians.Asymmetry.P10;
// add isolation interference
metricsData.MedianMs1IsolationInterference = (from scan in index.ScanEnumerators[methodData.AnalysisOrder]
select metaData.Ms1IsolationInterference[scan]).ToArray().Percentile(50);
(double timeBefore, double timeAfter, double fracAbove) = MetricsCalculations.ChromIntensityMetrics(metaData, retentionTimes, index);
metricsData.TimeBeforeFirstScanToExceedPoint1MaxIntensity = timeBefore;
metricsData.TimeAfterLastScanToExceedPoint1MaxIntensity = timeAfter;
metricsData.FractionOfRunAbovePoint1MaxIntensity = fracAbove;
metricsData.Ms1FillTimeDistribution = new Distribution((from x in index.ScanEnumerators[MSOrderType.Ms] select metaData.FillTime[x]).ToArray());
metricsData.Ms2FillTimeDistribution = new Distribution((from x in index.ScanEnumerators[MSOrderType.Ms2] select metaData.FillTime[x]).ToArray());
if (methodData.AnalysisOrder == MSOrderType.Ms3)
{
metricsData.Ms3FillTimeDistribution = new Distribution((from x in index.ScanEnumerators[MSOrderType.Ms3] select metaData.FillTime[x]).ToArray());
}
metricsData.PeakShape.Asymmetry.P10 = peakData.PeakShapeMedians.Asymmetry.P10;
metricsData.PeakShape.Asymmetry.P50 = peakData.PeakShapeMedians.Asymmetry.P50;
metricsData.PeakShape.Width.P10 = peakData.PeakShapeMedians.Width.P10;
metricsData.PeakShape.Width.P50 = peakData.PeakShapeMedians.Width.P50;
// now add the quant meta data, if quant was performed
double medianReporterIntensity = 0;
QuantMetaData quantMetaData = new QuantMetaData();
SerializableDictionary <string, double> medianReporterIntensityByChannel = new SerializableDictionary <string, double>();
if (quantData != null)
{
string reagent = quantData.LabelingReagents;
string[] allTags = new LabelingReagents().Reagents[reagent].Labels;
List <double> allChannels = new List <double>();
Dictionary <string, List <double> > byChannel = new Dictionary <string, List <double> >();
foreach (string tag in allTags)
{
byChannel.Add(tag, new List <double>());
}
foreach (int scan in index.ScanEnumerators[methodData.AnalysisOrder])
{
foreach (string tag in allTags)
{
byChannel[tag].Add(quantData[scan][tag].Intensity);
allChannels.Add(quantData[scan][tag].Intensity);
}
}
medianReporterIntensity = allChannels.ToArray().Percentile(50);
foreach (string tag in allTags)
{
medianReporterIntensityByChannel[tag] = byChannel[tag].ToArray().Percentile(50);
}
quantMetaData.medianReporterIntensity = medianReporterIntensity;
quantMetaData.medianReporterIntensityByChannel = medianReporterIntensityByChannel;
quantMetaData.quantTags = allTags;
metricsData.QuantMeta = quantMetaData;
metricsData.IncludesQuant = true;
}
return(metricsData);
}
public static void GetMetricsData(this MetricsData metricsData, ScanMetaDataCollection metaData, RawDataCollection rawData, IRawDataPlus rawFile, QuantDataCollection quantData = null)
{
List <Operations> operations = new List <Operations> {
Operations.ScanIndex, Operations.RetentionTimes, Operations.MethodData, Operations.MetaData
};
if (!rawData.isBoxCar)
{
operations.Add(Operations.PeakRetAndInt);
operations.Add(Operations.PeakShape);
}
rawData.Check(rawFile, operations);
metricsData.RawFileName = rawData.rawFileName;
metricsData.Instrument = rawData.instrument;
metricsData.MS1Analyzer = rawData.methodData.MassAnalyzers[MSOrderType.Ms];
metricsData.MS2Analyzer = rawData.methodData.MassAnalyzers[MSOrderType.Ms2];
metricsData.TotalAnalysisTime = rawData.retentionTimes[rawData.scanIndex.ScanEnumerators[MSOrderType.Any].Last()] -
rawData.retentionTimes[rawData.scanIndex.ScanEnumerators[MSOrderType.Any].First()];
metricsData.TotalScans = rawData.scanIndex.allScans.Count();
metricsData.MS1Scans = rawData.scanIndex.ScanEnumerators[MSOrderType.Ms].Length;
metricsData.MS2Scans = rawData.scanIndex.ScanEnumerators[MSOrderType.Ms2].Length;
if (rawData.methodData.AnalysisOrder == MSOrderType.Ms3)
{
metricsData.MS3Analyzer = rawData.methodData.MassAnalyzers[MSOrderType.Ms3];
metricsData.MS3Scans = rawData.scanIndex.ScanEnumerators[MSOrderType.Ms3].Length;
}
else
{
metricsData.MS3Analyzer = MassAnalyzerType.Any;
metricsData.MS3Scans = 0;
}
metricsData.MSOrder = rawData.methodData.AnalysisOrder;
List <double> ms2intensities = new List <double>();
List <double> precursorIntensities = new List <double>();
List <double> ms1fillTimes = new List <double>();
List <double> ms2fillTimes = new List <double>();
List <double> ms3fillTimes = new List <double>();
List <double> ms2scansPerCycle = new List <double>();
List <double> dutyCycles = new List <double>();
List <double> fractionConsuming80 = new List <double>();
foreach (int scan in rawData.scanIndex.ScanEnumerators[MSOrderType.Ms])
{
ms1fillTimes.Add(metaData[scan].FillTime);
ms2scansPerCycle.Add(metaData[scan].MS2ScansPerCycle);
dutyCycles.Add(metaData[scan].DutyCycle);
}
foreach (int scan in rawData.scanIndex.ScanEnumerators[MSOrderType.Ms2])
{
precursorIntensities.Add(rawData.peakData[scan].ParentIntensity);
ms2intensities.Add(metaData[scan].SummedIntensity);
ms2fillTimes.Add(metaData[scan].FillTime);
fractionConsuming80.Add(metaData[scan].FractionConsumingTop80PercentTotalIntensity);
}
if (rawData.methodData.AnalysisOrder == MSOrderType.Ms3)
{
foreach (int scan in rawData.scanIndex.ScanEnumerators[MSOrderType.Ms3])
{
ms3fillTimes.Add(metaData[scan].FillTime);
}
}
metricsData.MedianPrecursorIntensity = precursorIntensities.ToArray().Percentile(50);
metricsData.MedianMs2FractionConsumingTop80PercentTotalIntensity = fractionConsuming80.ToArray().Percentile(50);
metricsData.MedianSummedMS2Intensity = ms2intensities.ToArray().Percentile(50);
metricsData.MedianMS1FillTime = ms1fillTimes.ToArray().Percentile(50);
metricsData.MedianMS2FillTime = ms2fillTimes.ToArray().Percentile(50);
if (rawData.methodData.AnalysisOrder == MSOrderType.Ms3)
{
metricsData.MedianMS3FillTime = ms3fillTimes.ToArray().Percentile(50);
}
else
{
metricsData.MedianMS3FillTime = -1;
}
metricsData.MeanTopN = ms2scansPerCycle.Average();
metricsData.MeanDutyCycle = dutyCycles.Average();
metricsData.MS1ScanRate = metricsData.MS1Scans / metricsData.TotalAnalysisTime;
metricsData.MS2ScanRate = metricsData.MS2Scans / metricsData.TotalAnalysisTime;
metricsData.MS3ScanRate = metricsData.MS3Scans / metricsData.TotalAnalysisTime;
// only do the following if it isn't a boxcar experiment
if (!rawData.isBoxCar)
{
metricsData.MedianBaselinePeakWidth = rawData.peakData.PeakShapeMedians.Width.P10;
metricsData.MedianHalfHeightPeakWidth = rawData.peakData.PeakShapeMedians.Width.P50;
// we can't access the instrument method in Linux, so we will assume the gradient length is the length of the MS acquisition
metricsData.Gradient = rawData.retentionTimes[rawData.scanIndex.allScans.Keys.Max()];
metricsData.PeakCapacity = metricsData.Gradient / metricsData.MedianHalfHeightPeakWidth;
metricsData.MedianAsymmetryFactor = rawData.peakData.PeakShapeMedians.Asymmetry.P10;
}
// add isolation interference
metricsData.MedianMs1IsolationInterference = (from scan in rawData.scanIndex.ScanEnumerators[rawData.methodData.AnalysisOrder]
select rawData.metaData[scan].Ms1IsolationInterference).ToArray().Percentile(50);
// now add the quant meta data, if quant was performed
double medianReporterIntensity = 0;
QuantMetaData quantMetaData = new QuantMetaData();
SerializableDictionary <string, double> medianReporterIntensityByChannel = new SerializableDictionary <string, double>();
if (quantData != null & rawData.Performed.Contains(Operations.Quantification))
{
string reagent = quantData.LabelingReagents;
string[] allTags = new LabelingReagents().Reagents[reagent].Labels;
List <double> allChannels = new List <double>();
Dictionary <string, List <double> > byChannel = new Dictionary <string, List <double> >();
foreach (string tag in allTags)
{
byChannel.Add(tag, new List <double>());
}
foreach (int scan in rawData.scanIndex.ScanEnumerators[rawData.methodData.AnalysisOrder])
{
foreach (string tag in allTags)
{
byChannel[tag].Add(quantData[scan][tag].Intensity);
allChannels.Add(quantData[scan][tag].Intensity);
}
}
medianReporterIntensity = allChannels.ToArray().Percentile(50);
foreach (string tag in allTags)
{
medianReporterIntensityByChannel[tag] = byChannel[tag].ToArray().Percentile(50);
}
quantMetaData.medianReporterIntensity = medianReporterIntensity;
quantMetaData.medianReporterIntensityByChannel = medianReporterIntensityByChannel;
quantMetaData.quantTags = allTags;
metricsData.QuantMeta = quantMetaData;
metricsData.IncludesQuant = true;
}
}