internal static void SetPeaks(ref PeakData peakData, ref clsPeak[] peaks)
{
foreach (var pk in peaks)
{
peakData.AddPeak(new clsPeak(pk));
}
peakData.InitializeUnprocessedPeakData();
}
/*[gord] the following is currently unused. The idea was to give weighting to the algorithm so that
* the user could favor certain fitting parameters (i.e. space between isotopomers) over others
* public double FindIsotopicDist(PeakProcessing.PeakData peakData, int cs, PeakProcessing.Peak peak,
* IsotopeFitRecord isoRecord, double deleteIntensityThreshold, double spacingWeight, double spacingVar,
* double signalToNoiseWeight, double signalToNoiseThresh, double ratioWeight, double ratioThreshold,
* double fitWeight, double fitThreshold, bool debug = false)
* {
* if (cs <= 0)
* {
* Environment.Exit(1);
* }
*
* //Get theoretical distribution using Mercury algorithm
* double peakMass = (peak.mdbl_mz - ChargeCarrierMass) * cs;
* double resolution = peak.mdbl_mz / peak.mdbl_FWHM;
* GetIsotopeDistribution(peakMass, cs, resolution, out TheoreticalDistMzs,
* out TheoreticalDistIntensities,
* deleteIntensityThreshold, debug);
*
* double theorMostAbundantPeakMz = IsotopeDistribution.mdbl_max_peak_mz;
* double delta = peak.mdbl_mz - theorMostAbundantPeakMz;
* double spacingScore = 0;
* double signalToNoiseScore = 0;
* double ratioScore = 0;
* double totalScore = 0;
* double maximumScore = spacingWeight + signalToNoiseWeight + ratioWeight + fitWeight;
*
* //this will select peaks to the left until
* for (double dd = 1.003 / cs; dd <= 10.03 / cs; dd += 1.003 / cs)
* {
* double theorLeftPeakMz = 0;
* double theorLeftPeakIntensity = 0;
* PeakProcessing.Peak leftPeak;
* peakData.FindPeak(peak.mdbl_mz - dd - peak.mdbl_FWHM, peak.mdbl_mz - dd + peak.mdbl_FWHM, out leftPeak);
* //PeakProcessing.FindPeak
* IsotopeDistribution.FindPeak(theorMostAbundantPeakMz - dd - 0.2 / cs,
* theorMostAbundantPeakMz - dd + 0.2 / cs, out theorLeftPeakMz, out theorLeftPeakIntensity);
*
* if (leftPeak.mdbl_mz > 0) //if there is an experimental peak...
* {
* //get spacing score
* spacingScore = spacingWeight * 1;
*
* //get S/N score
* if (leftPeak.mdbl_SN > signalToNoiseThresh)
* {
* signalToNoiseScore = signalToNoiseWeight * 1;
* }
*
* //get Ratio score
* double leftPeakRatio = leftPeak.mdbl_intensity / peak.mdbl_intensity;
* double theorLeftPeakRatio = theorLeftPeakIntensity / 1;
* //TODO: need to check if this most abundant theor peak's intensity is 1
* }
*
* //get Ratio score
* }
* //get S/N score
* //get Fit score
* //calculate maximum score
* //get overall score
* return 0;
* }*/
public PeakData GetTheoreticalIsotopicDistributionPeakList(List <double> xvals, List <double> yvals)
{
var peakList = new PeakData();
var processor = new PeakProcessor();
processor.SetOptions(0.5, 1, false, PeakFitType.Apex);
processor.DiscoverPeaks(xvals, yvals, 0, 10000);
var numpeaks = processor.PeakData.GetNumPeaks();
for (var i = 0; i < numpeaks; i++)
{
ThrashV1Peak peak;
processor.PeakData.GetPeak(i, out peak);
peakList.AddPeak(peak);
}
return(peakList);
}
/// <summary>
/// will calculate the delta mz (referenced to the theor) based on several of the observed peaks
/// </summary>
/// <param name="startingDelta"></param>
/// <param name="peakWidth"></param>
/// <param name="obsPeakData"></param>
/// <param name="theorPeakData"></param>
/// <param name="theorIntensityCutOff"></param>
/// <returns></returns>
public double CalculateDeltaFromSeveralObservedPeaks(double startingDelta, double peakWidth,
PeakData obsPeakData, PeakData theorPeakData, double theorIntensityCutOff)
{
//the idea is to use a selected number of theor peaks
//and for each theor peak, use the delta (mz offset) info
//to find the obs peak data and determine the delta value for that peak.
//accumulate delta values in an array and then calculate a weighted average
var numTheorPeaks = theorPeakData.GetNumPeaks();
var filteredTheorPeakData = new PeakData();
//filter the theor list
var numFilteredTheorPeaks = 0;
for (var i = 0; i < numTheorPeaks; i++)
{
ThrashV1Peak peak;
theorPeakData.GetPeak(i, out peak);
if (peak.Intensity >= theorIntensityCutOff)
{
filteredTheorPeakData.AddPeak(peak);
numFilteredTheorPeaks++;
}
}
if (numFilteredTheorPeaks == 0)
{
return(startingDelta);
}
var deltaArray = new double[numFilteredTheorPeaks];
var intensityArray = new double[numFilteredTheorPeaks];
double intensitySum = 0;
//double weightedSumOfDeltas = 0;
for (var i = 0; i < numFilteredTheorPeaks; i++)
{
ThrashV1Peak theorPeak;
filteredTheorPeakData.GetPeak(i, out theorPeak);
var targetMzLower = theorPeak.Mz + startingDelta - peakWidth;
var targetMzUpper = theorPeak.Mz + startingDelta + peakWidth;
ThrashV1Peak foundPeak;
obsPeakData.FindPeak(targetMzLower, targetMzUpper, out foundPeak);
if (foundPeak.Mz > 0)
{
deltaArray[i] = foundPeak.Mz - theorPeak.Mz;
intensityArray[i] = foundPeak.Intensity;
intensitySum += foundPeak.Intensity;
}
else
{
deltaArray[i] = startingDelta;
intensityArray[i] = 0;
//obs peak was not found; therefore assign 0 intensity (will have no effect on delta calc)
}
}
if (intensitySum.Equals(0))
{
return(startingDelta); // no obs peaks found at all; return default
}
//now perform a weighted average
double weightedDelta = 0;
for (var i = 0; i < numFilteredTheorPeaks; i++)
{
weightedDelta += intensityArray[i] / intensitySum * deltaArray[i];
}
return(weightedDelta);
}