private bool SimilarScore(LcMsPeakCluster f1, LcMsPeakCluster f2)
{
/*var maxScore = Math.Max(f1.Score, f2.Score);
* var minScore = Math.Min(f1.Score, f2.Score);
* if (minScore > 0 && maxScore > minScore*5) return false;*/
if (f1.Score >= _scorer.ScoreThreshold && f1.GoodEnougth &&
f2.Score >= _scorer.ScoreThreshold && f2.GoodEnougth)
{
return(true);
}
return(false);
}
public double GetScore(LcMsPeakCluster feature)
{
var mi = (int)Math.Round((feature.Mass - _massBins[0]) / (_massBins[1] - _massBins[0]));
mi = (int)Math.Min(Math.Max(mi, 0), _massBins.Length - 1);
var score = 0d;
var abundance = feature.AbundanceDistributionAcrossCharge;
for (var i = 0; i < 2; i++)
{
//score += _chargeScoreTable[mi][charge - 1];
var abuScore = abundance[i];
var k = (int)Math.Min(Math.Max(Math.Round(abuScore / 0.001), 0), NumberOfBins - 1);
score += _abuScoreTable[mi][k];
//if (!(abuScore > 0)) continue;
var distScore = Math.Min(feature.EnvelopeDistanceScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(distScore / 0.001), 0), NumberOfBins - 1);
score += _distScoreTableSummed[mi][k];
var corrScore = Math.Min(feature.EnvelopeCorrelationScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(corrScore / 0.001), 0), NumberOfBins - 1);
score += _corrScoreTableSummed[mi][k];
var intScore = Math.Min(feature.EnvelopeIntensityScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(intScore / 0.001), 0), NumberOfBins - 1);
score += _intScoreTableSummed[mi][k];
distScore = Math.Min(feature.BestDistanceScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(distScore / 0.001), 0), NumberOfBins - 1);
score += _distScoreTable[mi][k];
corrScore = Math.Min(feature.BestCorrelationScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(corrScore / 0.001), 0), NumberOfBins - 1);
score += _corrScoreTable[mi][k];
intScore = Math.Min(feature.BestIntensityScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(intScore / 0.001), 0), NumberOfBins - 1);
score += _intScoreTable[mi][k];
var xicScore = Math.Min(feature.XicCorrelationBetweenBestCharges[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(xicScore / 0.001), 0), NumberOfBins - 1);
score += (i == 0) ? _xicScoreTable1[mi][k] : _xicScoreTable2[mi][k];
}
return(score);
}
public double GetScore(LcMsPeakCluster feature)
{
var mi = (int)Math.Round((feature.Mass - _massBins[0]) / (_massBins[1] - _massBins[0]));
mi = (int) Math.Min(Math.Max(mi, 0), _massBins.Length - 1);
var score = 0d;
var abundance = feature.AbundanceDistributionAcrossCharge;
for (var i = 0; i < 2; i++)
{
//score += _chargeScoreTable[mi][charge - 1];
var abuScore = abundance[i];
var k = (int)Math.Min(Math.Max(Math.Round(abuScore / 0.001), 0), NumberOfBins - 1);
score += _abuScoreTable[mi][k];
//if (!(abuScore > 0)) continue;
var distScore = Math.Min(feature.EnvelopeDistanceScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(distScore / 0.001), 0), NumberOfBins - 1);
score += _distScoreTableSummed[mi][k];
var corrScore = Math.Min(feature.EnvelopeCorrelationScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(corrScore / 0.001), 0), NumberOfBins - 1);
score += _corrScoreTableSummed[mi][k];
var intScore = Math.Min(feature.EnvelopeIntensityScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(intScore / 0.001), 0), NumberOfBins - 1);
score += _intScoreTableSummed[mi][k];
distScore = Math.Min(feature.BestDistanceScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(distScore / 0.001), 0), NumberOfBins - 1);
score += _distScoreTable[mi][k];
corrScore = Math.Min(feature.BestCorrelationScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(corrScore / 0.001), 0), NumberOfBins - 1);
score += _corrScoreTable[mi][k];
intScore = Math.Min(feature.BestIntensityScoreAcrossCharge[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(intScore / 0.001), 0), NumberOfBins - 1);
score += _intScoreTable[mi][k];
var xicScore = Math.Min(feature.XicCorrelationBetweenBestCharges[i], 1.0d);
k = (int)Math.Min(Math.Max(Math.Round(xicScore / 0.001), 0), NumberOfBins - 1);
score += (i == 0) ? _xicScoreTable1[mi][k] : _xicScoreTable2[mi][k];
}
return score;
}
public void TagMinorPeakOf(LcMsPeakCluster feature)
{
//if (_minorTaggedFeatures == null) _minorTaggedFeatures = new List<LcMsPeakCluster>();
//_minorTaggedFeatures.Add(feature);
if (_minorTaggedFeatures == null)
{
_minorTaggedFeatures = new LcMsPeakCluster[2];
_minorTaggedFeatures[_countMinorTaggedFeatures++] = feature;
}
else
{
if (_countMinorTaggedFeatures >= _minorTaggedFeatures.Length)
{
Array.Resize(ref _minorTaggedFeatures, _minorTaggedFeatures.Length * 2);
}
_minorTaggedFeatures[_countMinorTaggedFeatures++] = feature;
}
}
public bool Add(LcMsPeakCluster newFeature)
{
if (newFeature.Score < _scorer.ScoreThreshold)
{
return(false);
}
if (!newFeature.GoodEnougth)
{
return(false);
}
for (var i = _featureList.Count - 1; i >= 0; i--)
{
var massDiff = Math.Abs(_featureList[i].RepresentativeMass - newFeature.RepresentativeMass);
if (massDiff > 1.0d)
{
break;
}
if (massDiff < 1e-4)
{
var coeLen = _featureList[i].CoElutionLength(newFeature);
if (coeLen > _featureList[i].ElutionLength * 0.7 || coeLen > newFeature.ElutionLength * 0.7)
{
return(false);
}
}
}
/*
* foreach (var peak in newFeature.GetMajorPeaks())
* {
* peak.TagMajorPeakOf(newFeature);
* }
*
* foreach (var peak in newFeature.GetMinorPeaks())
* {
* peak.TagMinorPeakOf(newFeature);
* }
*/
_featureList.Add(newFeature);
return(true);
}
public static string GetString(LcMsPeakCluster feature, bool scoreReport = false)
{
// should be called after calling UpdateScore & UpdateAbundance
var sb = new StringBuilder(string.Format("{0}\t{1}\t{2}\t{3}\t{4:0.0000}\t{5}\t{6}\t{7:0.0000}\t{8:0.00}",
feature.MinScanNum, feature.MaxScanNum,
feature.MinCharge, feature.MaxCharge,
feature.RepresentativeMass,
feature.RepresentativeScanNum,
feature.RepresentativeCharge,
feature.RepresentativeMz,
feature.Abundance));
sb.AppendFormat("\t{0:0}", feature.ApexScanNum);
sb.AppendFormat("\t{0:0.00}", feature.ApexIntensity);
sb.AppendFormat("\t{0:0.000}", feature.MinElutionTime);
sb.AppendFormat("\t{0:0.000}", feature.MaxElutionTime);
sb.AppendFormat("\t{0:0.000}", feature.ElutionLength);
sb.Append("\t");
var intensity = feature.RepresentativeSummedEnvelop;
var maxIntensity = intensity.Max();
for (var i = 0; i < intensity.Length; i++)
{
if (i != 0) sb.Append(";");
sb.AppendFormat("{0},{1:0.000}", feature.TheoreticalEnvelope.Isotopes[i].Index, intensity[i] / maxIntensity);
}
sb.Append(string.Format("\t{0:0.0000}", feature.Score));
if (scoreReport)
{
sb.AppendFormat("\t{0}", feature.BestCharge[LcMsPeakCluster.EvenCharge]);
sb.AppendFormat("\t{0}", feature.BestCharge[LcMsPeakCluster.OddCharge]);
sb.AppendFormat("\t{0:0.000}", feature.BestCorrelationScoreAcrossCharge[LcMsPeakCluster.EvenCharge]);
sb.AppendFormat("\t{0:0.000}", feature.BestCorrelationScoreAcrossCharge[LcMsPeakCluster.OddCharge]);
sb.AppendFormat("\t{0:0.000}", feature.BestIntensityScoreAcrossCharge[LcMsPeakCluster.EvenCharge]);
sb.AppendFormat("\t{0:0.000}", feature.BestIntensityScoreAcrossCharge[LcMsPeakCluster.OddCharge]);
sb.AppendFormat("\t{0:0.000}", feature.EnvelopeCorrelationScoreAcrossCharge[LcMsPeakCluster.EvenCharge]);
sb.AppendFormat("\t{0:0.000}", feature.EnvelopeCorrelationScoreAcrossCharge[LcMsPeakCluster.OddCharge]);
sb.AppendFormat("\t{0:0.000}", feature.EnvelopeIntensityScoreAcrossCharge[LcMsPeakCluster.EvenCharge]);
sb.AppendFormat("\t{0:0.000}", feature.EnvelopeIntensityScoreAcrossCharge[LcMsPeakCluster.OddCharge]);
sb.AppendFormat("\t{0:0.000}", feature.XicCorrelationBetweenBestCharges[LcMsPeakCluster.EvenCharge]);
sb.AppendFormat("\t{0:0.000}", feature.XicCorrelationBetweenBestCharges[LcMsPeakCluster.OddCharge]);
sb.AppendFormat("\t{0:0.000}", feature.AbundanceDistributionAcrossCharge[LcMsPeakCluster.EvenCharge]);
sb.AppendFormat("\t{0:0.000}", feature.AbundanceDistributionAcrossCharge[LcMsPeakCluster.OddCharge]);
}
return sb.ToString();
}
private LcMsPeakCluster CollectLcMsPeaks(double targetMass, int minRow, int maxRow, int minCol, int maxCol, bool reCollectAllPeaks = false)
{
var ms1ScanNums = Run.GetMs1ScanVector();
var envelopes = new List<ObservedIsotopeEnvelope>();
var bestBcDist = 100d;
ObservedIsotopeEnvelope bestEnvelope = null;
var mostAbuInternalIndex = _theoreticalEnvelope.IndexOrderByRanking[0];
var tolerance = new Tolerance(Comparer.Ppm * 0.5);
var massTol = tolerance.GetToleranceAsTh(targetMass);
var nPeaksCutoff = NumberOfPeaksCutoff;
var bcCutoff = GetSeedBcDistThreshold();
var corrCutoff = GetSeedCorrThreshold();
for (var i = minRow; i <= maxRow; i++)
{
for (var j = minCol; j <= maxCol; j++)
{
if (reCollectAllPeaks) _featureMatrix[i][j].Init();
if (reCollectAllPeaks || !_featureMatrix[i][j].Exist || Math.Abs(_featureMatrix[i][j].AccurateMass - targetMass) > massTol)
{
var peaks = Ms1Spectra[j].GetAllIsotopePeaks(targetMass, i + _targetMinCharge, _theoreticalEnvelope, tolerance);
if (peaks.Count(p => p != null) > 0)
{
_featureMatrix[i][j].DivergenceDist = _theoreticalEnvelope.GetBhattacharyyaDistance(peaks); ;
_featureMatrix[i][j].AccurateMass = targetMass;
_featureMatrix[i][j].CorrelationCoeff = _theoreticalEnvelope.GetPearsonCorrelation(peaks); ;
Array.Copy(peaks, _featureMatrix[i][j].EnvelopePeaks, peaks.Length);
}
}
if (!_featureMatrix[i][j].Exist) continue;
if (_featureMatrix[i][j].CountActivePeaks < nPeaksCutoff) continue;
if (_featureMatrix[i][j].DivergenceDist > bcCutoff && _featureMatrix[i][j].CorrelationCoeff < corrCutoff) continue; // exclude outliers
var envelope = new ObservedIsotopeEnvelope(_featureMatrix[i][j].AccurateMass, i + _targetMinCharge, ms1ScanNums[j], _featureMatrix[i][j].EnvelopePeaks, _theoreticalEnvelope);
envelopes.Add(envelope);
if (_featureMatrix[i][j].EnvelopePeaks[mostAbuInternalIndex] != null && _featureMatrix[i][j].DivergenceDist < bestBcDist)
{
bestBcDist = _featureMatrix[i][j].DivergenceDist;
bestEnvelope = envelope;
}
}
}
if (bestEnvelope == null) return null;
var cluster = new LcMsPeakCluster(Run, bestEnvelope);
cluster.AddEnvelopes(minRow + _targetMinCharge, maxRow + _targetMinCharge, ms1ScanNums[minCol], ms1ScanNums[maxCol], envelopes);
return cluster;
}
private IList<LcMsPeakCluster> GetLcMs1PeakClusters(int binNumber)
{
const int chargeNeighborGap = 4;
var targetMass = Comparer.GetMzAverage(binNumber);
BuildFeatureMatrix(targetMass); // should be called first
var clusters = new List<LcMsPeakCluster>();
// todo : bottom up dataset??
if (_rows.Length < 2 || _cols.Length < 1) return clusters;
var tempEnvelope = new double[_theoreticalEnvelope.Size];
var tempEnvelope2 = new double[_theoreticalEnvelope.Size];
var ms1ScanNums = Run.GetMs1ScanVector();
var ms1ScanNumToIndex = Run.GetMs1ScanNumToIndex();
var mostAbuInternalIndex = _theoreticalEnvelope.IndexOrderByRanking[0];
var tolerance = new Tolerance(Comparer.Ppm*0.5);
foreach (var seed in _seedEnvelopes.OrderBy(s=>s.Key).Select(s=> s.Value))
{
var row = seed.Charge - _targetMinCharge;
var col = ms1ScanNumToIndex[seed.ScanNum];
if (_featureMatrix[row][col].CheckedOutFlag) continue;
var mostAbuMz = _theoreticalEnvelope.GetIsotopeMz(seed.Charge, mostAbuInternalIndex);
var seedLocalWin = Ms1Spectra[col].GetLocalMzWindow(mostAbuMz);
var poissonPvalue = seedLocalWin.GetPoissonTestPvalue(_featureMatrix[row][col].EnvelopePeaks, _theoreticalEnvelope.Size);
var rankSumPvalue = seedLocalWin.GetRankSumTestPvalue(_featureMatrix[row][col].EnvelopePeaks, _theoreticalEnvelope.Size);
var goodEnvelope = (rankSumPvalue < 0.01 || poissonPvalue < 0.01);
if (!goodEnvelope) continue;
var chargeCheck = CorrectChargeState(seed, Ms1Spectra[col]);
if (!chargeCheck) continue;
var seedMass = _featureMatrix[row][col].AccurateMass;
var massTol = tolerance.GetToleranceAsTh(seedMass);
var newCluster = new LcMsPeakCluster(Run, seed);
Array.Clear(tempEnvelope, 0, tempEnvelope.Length);
seed.Peaks.SumEnvelopeTo(tempEnvelope);
var neighbors = new Queue<ObservedIsotopeEnvelope>();
neighbors.Enqueue(seed); // pick a seed
_featureMatrix[row][col].CheckedOutFlag = true;
var summedBcDist = _featureMatrix[row][col].DivergenceDist;
var summedCorr = _featureMatrix[row][col].CorrelationCoeff;
while (neighbors.Count > 0)
{
var cell = neighbors.Dequeue();
var charge = cell.Charge;
var minRw = (int)Math.Max(charge - _targetMinCharge - chargeNeighborGap, _rows.First());
var maxRw = (int)Math.Min(charge - _targetMinCharge + chargeNeighborGap, _rows.Last());
var currCol = ms1ScanNumToIndex[cell.ScanNum];
for (var k = 0; k < 5; k++)
{
var j = currCol;
if (k < 3) j += k;
else j -= (k - 2);
if (j < _cols.First() || j > _cols.Last()) continue;
for (var i = minRw; i <= maxRw; i++)
{
if (_featureMatrix[i][j].CheckedOutFlag) continue;
if (!(_featureMatrix[i][j].AccurateMass > 0)) continue;
if (Math.Abs(seedMass - _featureMatrix[i][j].AccurateMass) > massTol) continue;
Array.Copy(tempEnvelope, tempEnvelope2, tempEnvelope2.Length);
_featureMatrix[i][j].EnvelopePeaks.SumEnvelopeTo(tempEnvelope);
var newDivergence = _theoreticalEnvelope.GetBhattacharyyaDistance(tempEnvelope);
var newCorrelation = _theoreticalEnvelope.GetPearsonCorrelation(tempEnvelope);
if (_featureMatrix[i][j].DivergenceDist < 0.02 ||_featureMatrix[i][j].CorrelationCoeff > 0.7 || newDivergence < summedBcDist || newCorrelation > summedCorr)
{
var envelope = new ObservedIsotopeEnvelope(_featureMatrix[i][j].AccurateMass,
i + _targetMinCharge, ms1ScanNums[j], _featureMatrix[i][j].EnvelopePeaks,
_theoreticalEnvelope);
neighbors.Enqueue(envelope);
newCluster.Expand(envelope);
_featureMatrix[i][j].CheckedOutFlag = true;
summedBcDist = newDivergence;
summedCorr = newCorrelation;
}
else
{
Array.Copy(tempEnvelope2, tempEnvelope, tempEnvelope.Length);
}
}
}
}
LcMsPeakCluster refinedCluster = null;
if (summedCorr > 0.5 || summedBcDist < 0.15)
{
// re-update check-out map
SetCheckOutFlag(newCluster.MinCharge - _targetMinCharge, newCluster.MaxCharge - _targetMinCharge, ms1ScanNumToIndex[newCluster.MinScanNum], ms1ScanNumToIndex[newCluster.MaxScanNum], false);
refinedCluster = GetLcMsPeakCluster(newCluster.RepresentativeMass, newCluster.RepresentativeCharge, newCluster.MinScanNum, newCluster.MaxScanNum, true);
}
if (refinedCluster != null && (_scorer == null || (_scorer != null && refinedCluster.GoodEnougth && refinedCluster.Score >= _scorer.ScoreThreshold)))
{
SetCheckOutFlag(_rows.First(), _rows.Last(), ms1ScanNumToIndex[refinedCluster.MinScanNum], ms1ScanNumToIndex[refinedCluster.MaxScanNum], true);
clusters.Add(refinedCluster);
}
else
{
SetCheckOutFlag(newCluster.MinCharge - _targetMinCharge, newCluster.MaxCharge - _targetMinCharge, ms1ScanNumToIndex[newCluster.MinScanNum], ms1ScanNumToIndex[newCluster.MaxScanNum], true);
}
}
return clusters;
}
private double[] SetAbundanceByAuc(ref LcMsPeakCluster feature)
{
var ms1ScanNumToIndex = Run.GetMs1ScanNumToIndex();
var ms1ScanNums = Run.GetMs1ScanVector();
var minCol = ms1ScanNumToIndex[feature.MinScanNum];
var maxCol = ms1ScanNumToIndex[feature.MaxScanNum];
var minRow = feature.MinCharge - _targetMinCharge;
var maxRow = feature.MaxCharge - _targetMinCharge;
var simCutoff = GetDistanceCorrelationThreshold(minRow, maxRow, minCol, maxCol);
var bcCutoff = Math.Max(0.07, simCutoff.Item1);
var corrCutoff = Math.Min(0.7, simCutoff.Item2);
var xic = new double[maxCol - minCol + 1 + 18];
const int xicStartIndex = 9;
foreach (var envelope in feature.EnumerateEnvelopes())
{
var envCol = ms1ScanNumToIndex[envelope.ScanNum];
if (_featureMatrix[envelope.Charge - _targetMinCharge][envCol].DivergenceDist > bcCutoff &&
_featureMatrix[envelope.Charge - _targetMinCharge][envCol].CorrelationCoeff < corrCutoff) continue;
xic[envCol - minCol + xicStartIndex] += envelope.Abundance;
}
var smoothedXic = Smoother.Smooth(xic);
var abundance = 0d;
var apexScanNum = feature.MinScanNum;
var apexIntensity = 0d;
var boundaryIntensity = 0d;
for (var k = 0; k < smoothedXic.Length - 1; k++)
{
var col = k + minCol - xicStartIndex;
if (col < 0 || col >= NColumns - 1) continue;
var centerIntensity = 0.5 * (Math.Max(0, smoothedXic[k]) + Math.Max(0, smoothedXic[k + 1]));
if (!(centerIntensity > 0)) continue;
var timeInterval = Run.GetElutionTime(ms1ScanNums[col + 1]) - Run.GetElutionTime(ms1ScanNums[col]);
var abu = centerIntensity*timeInterval;
//abuList.Add(abu);
abundance += abu;
if (col >= minCol && col <= maxCol && apexIntensity < abu)
{
apexIntensity = abu;
apexScanNum = ms1ScanNums[col];
if (col == minCol || col == maxCol)
{
boundaryIntensity += abu;
}
}
}
feature.SetAbundance(abundance, apexScanNum, apexIntensity, boundaryIntensity*0.5);
return smoothedXic;
}
public LcMsPeakCluster GetLcMsPeaksFromNoisePeaks(double targetMass, int targetCharge, int targetMinScanNum, int targetMaxScanNum, int targetMinCharge, int targetMaxCharge)
{
SetTargetMass(targetMass);
var ms1ScanNums = Run.GetMs1ScanVector();
var ms1ScanNumToIndex = Run.GetMs1ScanNumToIndex();
if (Run.GetMsLevel(targetMinScanNum) > 1) targetMinScanNum = Run.GetPrevScanNum(targetMinScanNum, 1);
if (Run.GetMsLevel(targetMaxScanNum) > 1) targetMaxScanNum = Run.GetNextScanNum(targetMaxScanNum, 1);
var minCol = ms1ScanNumToIndex[targetMinScanNum];
var maxCol = ms1ScanNumToIndex[targetMaxScanNum];
var minRow = targetMinCharge - _targetMinCharge;
var maxRow = targetMaxCharge - _targetMinCharge;
var abundance = 0d;
for (var j = minCol; j <= maxCol; j++)
{
abundance += Ms1Spectra[j].MedianIntensity;
}
var repScanNum = ms1ScanNums[(int)((minCol + maxCol) * 0.5)];
var repMz = 0;
var cluster = new LcMsPeakCluster(Run, _theoreticalEnvelope, targetMass, targetCharge, repMz, repScanNum, abundance);
cluster.AddEnvelopes(minRow + _targetMinCharge, maxRow + _targetMinCharge, ms1ScanNums[minCol], ms1ScanNums[maxCol]);
cluster.Score = float.MinValue;
return cluster;
}
private List <LcMsPeakCluster> MergeFeatures(LcMsPeakMatrix featureFinder, List <LcMsPeakCluster> features)
{
//foreach (var f in _featureList) f.ActivateAllPeaks();
var featureSet = new NodeSet <LcMsPeakCluster>();
featureSet.AddRange(features);
var connectedFeatureSet = featureSet.ConnnectedComponents(_mergeComparer);
var mergedFeatures = new List <LcMsPeakCluster>();
foreach (var fSet in connectedFeatureSet)
{
if (fSet.Count == 1)
{
mergedFeatures.Add(fSet[0]);
}
else
{
var maxScan = fSet.Max(f => f.MaxScanNum);
var minScan = fSet.Min(f => f.MinScanNum);
var maxCharge = fSet.Max(f => f.MaxCharge);
var minCharge = fSet.Min(f => f.MinCharge);
var maxScore = double.MinValue;//fSet.Max(f => f.Score);
LcMsPeakCluster maxScoredClusterOriginal = null;
LcMsPeakCluster maxScoredCluster = null;
foreach (var f in fSet)
{
var newFeature = featureFinder.GetLcMsPeakCluster(f.RepresentativeMass, minCharge, maxCharge, minScan, maxScan);
if (newFeature != null && (maxScoredCluster == null || newFeature.Score > maxScoredCluster.Score))
{
maxScoredCluster = newFeature;
}
if (f.Score > maxScore)
{
maxScoredClusterOriginal = f;
maxScore = f.Score;
}
}
var feature = featureFinder.GetLcMsPeakCluster(fSet.Select(f => f.Mass).Mean(), minCharge, maxCharge, minScan, maxScan);
if (feature != null && (maxScoredCluster == null || feature.Score > maxScoredCluster.Score))
{
maxScoredCluster = feature;
}
//Console.WriteLine("------------- Merge -----------------");
//foreach (var f in fSet) Console.WriteLine("*\t{0}\t{1}\t{2}\t{3}", f.RepresentativeMass, f.MinScanNum, f.MaxScanNum, f.Score);
//Console.WriteLine("**\t{0}\t{1}\t{2}\t{3}", maxScoredCluster.RepresentativeMass, maxScoredCluster.MinScanNum, maxScoredCluster.MaxScanNum, maxScoredCluster.Score);
if (maxScoredCluster == null)
{
maxScoredCluster = maxScoredClusterOriginal;
}
if (maxScoredCluster.Score < maxScore)
{
maxScoredCluster.Score = maxScore;
}
mergedFeatures.Add(maxScoredCluster);
}
//if (selectedFeature != null) postFilteredSet.Add(selectedFeature);
}
//return postFilteredSet.OrderBy(f => f.RepresentativeMass);
return(mergedFeatures);
}
private void OutputEnvelopPeakStat(int id, LcMsPeakCluster feature, StreamWriter writer)
{
/*
public double[] EnvelopeDistanceScoreAcrossCharge { get; internal set; }
public double[] EnvelopeCorrelationScoreAcrossCharge { get; internal set; }
public double[] EnvelopeIntensityScoreAcrossCharge { get; internal set; }
public double[] AbundanceDistributionAcrossCharge { get; internal set; }
public double[] BestCorrelationScoreAcrossCharge { get; private set; }
public double[] BestDistanceScoreAcrossCharge { get; private set; }
public double[] BestIntensityScoreAcrossCharge { get; private set; }
*/
//for(var charge = feature.MinCharge; charge <= feature.MaxCharge; charge++)
for (var i = 0; i < 2; i++)
{
writer.Write(id);
writer.Write("\t");
writer.Write(feature.Mass);
writer.Write("\t");
writer.Write(feature.BestCharge[i]);
writer.Write("\t");
writer.Write(feature.EnvelopeDistanceScoreAcrossCharge[i]);
writer.Write("\t");
writer.Write(feature.EnvelopeCorrelationScoreAcrossCharge[i]);
writer.Write("\t");
writer.Write(feature.EnvelopeIntensityScoreAcrossCharge[i]);
writer.Write("\t");
writer.Write(feature.BestDistanceScoreAcrossCharge[i]);
writer.Write("\t");
writer.Write(feature.BestCorrelationScoreAcrossCharge[i]);
writer.Write("\t");
writer.Write(feature.BestIntensityScoreAcrossCharge[i]);
writer.Write("\t");
writer.Write(feature.AbundanceDistributionAcrossCharge[i]);
writer.Write("\t");
writer.Write(feature.XicCorrelationBetweenBestCharges[0]);
writer.Write("\t");
writer.Write(feature.XicCorrelationBetweenBestCharges[1]);
//writer.Write("\t");
writer.Write("\n");
}
}