// Select the best peak within +/- filteringWindowSize
public static List<DeconvolutedPeak> GetDeconvolutedPeaks(
Peak[] peaks, int minCharge, int maxCharge,
int isotopeOffsetTolerance, double filteringWindowSize,
Tolerance tolerance, double corrScoreThreshold)
{
var monoIsotopePeakList = new List<DeconvolutedPeak>();
for (var peakIndex = 0; peakIndex < peaks.Length; peakIndex++)
{
var peak = peaks[peakIndex];
// Check whether peak has the maximum intensity within the window
var isBest = true;
var prevIndex = peakIndex - 1;
while (prevIndex >= 0)
{
var prevPeak = peaks[prevIndex];
if ((peak.Mz - prevPeak.Mz) > filteringWindowSize) break;
if (prevPeak.Intensity > peak.Intensity)
{
isBest = false;
break;
}
prevIndex--;
}
if (!isBest) continue;
var nextIndex = peakIndex + 1;
while (nextIndex < peaks.Length)
{
var nextPeak = peaks[nextIndex];
if ((nextPeak.Mz - peak.Mz) > filteringWindowSize) break;
if (nextPeak.Intensity > peak.Intensity)
{
isBest = false;
break;
}
nextIndex++;
}
if (!isBest) continue;
// peak has the maximum intensity, window = [prevIndex+1,nextIndex-1]
var window = new Peak[nextIndex - prevIndex - 1];
Array.Copy(peaks, prevIndex + 1, window, 0, window.Length);
var windowSpectrum = new Spectrum(window, 1);
var peakMz = peak.Mz;
for (var charge = maxCharge; charge >= minCharge; charge--)
{
var mass = peak.Mz * charge;
var mostAbundantIsotopeIndex = Averagine.GetIsotopomerEnvelope(mass).MostAbundantIsotopeIndex;
for (var isotopeIndex = mostAbundantIsotopeIndex - isotopeOffsetTolerance; isotopeIndex <= mostAbundantIsotopeIndex + isotopeOffsetTolerance; isotopeIndex++)
{
var monoIsotopeMass = Ion.GetMonoIsotopicMass(peakMz, charge, isotopeIndex);
var isotopomerEnvelope = Averagine.GetIsotopomerEnvelope(monoIsotopeMass);
var observedPeaks = windowSpectrum.GetAllIsotopePeaks(monoIsotopeMass, charge, isotopomerEnvelope, tolerance, 0.1);
if (observedPeaks == null) continue;
var envelop = isotopomerEnvelope.Envolope;
var observedIntensities = new double[observedPeaks.Length];
for (var i = 0; i < observedPeaks.Length; i++)
{
var observedPeak = observedPeaks[i];
observedIntensities[i] = observedPeak != null ? (float)observedPeak.Intensity : 0.0;
}
var sim = FitScoreCalculator.GetDistanceAndCorrelation(envelop, observedIntensities);
var bcDist = sim.Item1;
var corr = sim.Item2;
if (corr < corrScoreThreshold && bcDist > 0.03) continue;
// monoIsotopeMass is valid
var deconvPeak = new DeconvolutedPeak(monoIsotopeMass, observedIntensities[mostAbundantIsotopeIndex], charge, corr, bcDist, observedPeaks);
monoIsotopePeakList.Add(deconvPeak);
}
}
}
monoIsotopePeakList.Sort();
return monoIsotopePeakList;
}
// Select the best peak within +/- filteringWindowSize
public static List <DeconvolutedPeak> GetDeconvolutedPeaks(
Peak[] peaks, int minCharge, int maxCharge,
int isotopeOffsetTolerance, double filteringWindowSize,
Tolerance tolerance, double corrScoreThreshold)
{
var monoIsotopePeakList = new List <DeconvolutedPeak>();
for (var peakIndex = 0; peakIndex < peaks.Length; peakIndex++)
{
var peak = peaks[peakIndex];
// Check whether peak has the maximum intensity within the window
var isBest = true;
var prevIndex = peakIndex - 1;
while (prevIndex >= 0)
{
var prevPeak = peaks[prevIndex];
if ((peak.Mz - prevPeak.Mz) > filteringWindowSize)
{
break;
}
if (prevPeak.Intensity > peak.Intensity)
{
isBest = false;
break;
}
prevIndex--;
}
if (!isBest)
{
continue;
}
var nextIndex = peakIndex + 1;
while (nextIndex < peaks.Length)
{
var nextPeak = peaks[nextIndex];
if ((nextPeak.Mz - peak.Mz) > filteringWindowSize)
{
break;
}
if (nextPeak.Intensity > peak.Intensity)
{
isBest = false;
break;
}
nextIndex++;
}
if (!isBest)
{
continue;
}
// peak has the maximum intensity, window = [prevIndex+1,nextIndex-1]
var window = new Peak[nextIndex - prevIndex - 1];
Array.Copy(peaks, prevIndex + 1, window, 0, window.Length);
var windowSpectrum = new Spectrum(window, 1);
var peakMz = peak.Mz;
for (var charge = maxCharge; charge >= minCharge; charge--)
{
var mass = peak.Mz * charge;
var mostAbundantIsotopeIndex = Averagine.GetIsotopomerEnvelope(mass).MostAbundantIsotopeIndex;
for (var isotopeIndex = mostAbundantIsotopeIndex - isotopeOffsetTolerance; isotopeIndex <= mostAbundantIsotopeIndex + isotopeOffsetTolerance; isotopeIndex++)
{
var monoIsotopeMass = Ion.GetMonoIsotopicMass(peakMz, charge, isotopeIndex);
var isotopomerEnvelope = Averagine.GetIsotopomerEnvelope(monoIsotopeMass);
var observedPeaks = windowSpectrum.GetAllIsotopePeaks(monoIsotopeMass, charge, isotopomerEnvelope, tolerance, 0.1);
if (observedPeaks == null)
{
continue;
}
var envelop = isotopomerEnvelope.Envolope;
var observedIntensities = new double[observedPeaks.Length];
for (var i = 0; i < observedPeaks.Length; i++)
{
var observedPeak = observedPeaks[i];
observedIntensities[i] = observedPeak != null ? (float)observedPeak.Intensity : 0.0;
}
var sim = FitScoreCalculator.GetDistanceAndCorrelation(envelop, observedIntensities);
var bcDist = sim.Item1;
var corr = sim.Item2;
if (corr < corrScoreThreshold && bcDist > 0.03)
{
continue;
}
// monoIsotopeMass is valid
var deconvPeak = new DeconvolutedPeak(monoIsotopeMass, observedIntensities[mostAbundantIsotopeIndex], charge, corr, bcDist, observedPeaks);
monoIsotopePeakList.Add(deconvPeak);
}
}
}
monoIsotopePeakList.Sort();
return(monoIsotopePeakList);
}
/// <summary>
/// Get the deconvoluted peaks, selecting the best peak within +/- filteringWindowSize
/// </summary>
/// <param name="scanNum">Scan number (included in any exceptions that are caught)</param>
/// <param name="peaks"></param>
/// <param name="minCharge"></param>
/// <param name="maxCharge"></param>
/// <param name="isotopeOffsetTolerance"></param>
/// <param name="filteringWindowSize"></param>
/// <param name="tolerance"></param>
/// <param name="corrScoreThreshold"></param>
/// <returns></returns>
public static List <DeconvolutedPeak> GetDeconvolutedPeaks(
int scanNum, Peak[] peaks,
int minCharge, int maxCharge,
int isotopeOffsetTolerance, double filteringWindowSize,
Tolerance tolerance, double corrScoreThreshold)
{
try
{
var monoIsotopePeakList = new List <DeconvolutedPeak>();
for (var peakIndex = 0; peakIndex < peaks.Length; peakIndex++)
{
var peak = peaks[peakIndex];
// Check whether peak has the maximum intensity within the window
var isBest = true;
var prevIndex = peakIndex - 1;
while (prevIndex >= 0)
{
var prevPeak = peaks[prevIndex];
if ((peak.Mz - prevPeak.Mz) > filteringWindowSize)
{
break;
}
if (prevPeak.Intensity > peak.Intensity)
{
isBest = false;
break;
}
prevIndex--;
}
if (!isBest)
{
continue;
}
var nextIndex = peakIndex + 1;
while (nextIndex < peaks.Length)
{
var nextPeak = peaks[nextIndex];
if ((nextPeak.Mz - peak.Mz) > filteringWindowSize)
{
break;
}
if (nextPeak.Intensity > peak.Intensity)
{
isBest = false;
break;
}
nextIndex++;
}
if (!isBest)
{
continue;
}
// peak has the maximum intensity, window = [prevIndex+1,nextIndex-1]
var window = new Peak[nextIndex - prevIndex - 1];
Array.Copy(peaks, prevIndex + 1, window, 0, window.Length);
var windowSpectrum = new Spectrum(window, 1);
var peakMz = peak.Mz;
//var bestScore = 0.0;
//DeconvolutedPeak bestPeak = null;
for (var charge = maxCharge; charge >= minCharge; charge--)
{
var mass = (peak.Mz * charge) - charge * Constants.Proton;
//var isotopomerEnvelope = Averagine.GetIsotopomerEnvelope(mass);
//var mostAbundantIsotopeIndex = isotopomerEnvelope.MostAbundantIsotopeIndex;
var mostAbundantIsotopeIndex = Averagine.GetIsotopomerEnvelope(mass).MostAbundantIsotopeIndex;
for (var isotopeIndex = mostAbundantIsotopeIndex - isotopeOffsetTolerance; isotopeIndex <= mostAbundantIsotopeIndex + isotopeOffsetTolerance; isotopeIndex++)
{
var monoIsotopeMass = Ion.GetMonoIsotopicMass(peakMz, charge, isotopeIndex);
var isotopomerEnvelope = Averagine.GetIsotopomerEnvelope(monoIsotopeMass);
var observedPeaks = windowSpectrum.GetAllIsotopePeaks(monoIsotopeMass, charge, isotopomerEnvelope, tolerance, 0.1);
if (observedPeaks == null)
{
continue;
}
var envelop = isotopomerEnvelope.Envelope;
var observedIntensities = new double[observedPeaks.Length];
for (var i = 0; i < observedPeaks.Length; i++)
{
var observedPeak = observedPeaks[i];
observedIntensities[i] = observedPeak != null ? (float)observedPeak.Intensity : 0.0;
}
var sim = FitScoreCalculator.GetDistanceAndCorrelation(envelop, observedIntensities);
var bcDist = sim.Item1;
var corr = sim.Item2;
//var score = corr / (bcDist * ((double)Math.Abs(isotopeIndex - mostAbundantIsotopeIndex) / envelop.Length));
if (corr < corrScoreThreshold && bcDist > 0.03)
{
continue;
}
// monoIsotopeMass is valid
//if (score >= bestScore)
//{
// bestScore = score;
// bestPeak = new DeconvolutedPeak(monoIsotopeMass, observedIntensities[mostAbundantIsotopeIndex], charge, corr, bcDist, observedPeaks);
//}
var deconvPeak = new DeconvolutedPeak(monoIsotopeMass, observedIntensities[mostAbundantIsotopeIndex], charge, corr, bcDist, observedPeaks);
monoIsotopePeakList.Add(deconvPeak);
}
}
//if (bestPeak != null)
//{
// monoIsotopePeakList.Add(bestPeak);
//}
}
monoIsotopePeakList.Sort();
return(monoIsotopePeakList);
}
catch (Exception ex)
{
throw new Exception(string.Format("Error getting deconvoluted peaks for scan {0} in GetDeconvolutedPeaks: {1}", scanNum, ex.Message), ex);
}
}
private Peak GetHighestPeak(Ion ion, Spectrum spectrum, Tolerance tolerance, double relativeIntensityThreshold)
{
var peaks = spectrum.GetAllIsotopePeaks(ion, tolerance, relativeIntensityThreshold);
Peak highestPeak = null;
double highestIntensity = 0.0;
if (peaks == null) return null;
foreach (var peak in peaks)
{
if (peak != null && peak.Intensity >= highestIntensity)
{
highestPeak = peak;
highestIntensity = peak.Intensity;
}
}
return highestPeak;
}