/// <summary>
/// Gets the most intense peak(whether or not it is processed) in the m/z range (mz - width to mz + width). The
/// intensity returned is the intensity in the original raw data in <see cref="IntensityList" />
/// </summary>
/// <param name="startMz">minimum m/z of the Peak.</param>
/// <param name="stopMz">maximum m/z of the Peak.</param>
/// <param name="peak">is set to the peak that was found.</param>
/// <param name="excludeMass">is the mass we need to exclude in this search.</param>
/// <returns>returns true if a peak was found in the window (mz - width to mz + width) and false if not found.</returns>
/// <remarks>The returned peak has the intensity in the original raw data in <see cref="IntensityList" /></remarks>
public bool GetPeakFromAllOriginalIntensity(double startMz, double stopMz, out ThrashV1Peak peak, double excludeMass)
{
peak = new ThrashV1Peak(0)
{
Intensity = -10
};
var found = false;
foreach (var item in _allPeakMzToIndexDict.Where(x => x.Key >= startMz))
{
var peakIndex = item.Value;
var mzVal = item.Key;
if (mzVal.Equals(excludeMass))
{
continue;
}
if (mzVal > stopMz)
{
return(found);
}
var dataIndex = PeakTops[peakIndex].DataIndex;
if (IntensityList[dataIndex] >= peak.Intensity && mzVal >= startMz)
{
//double thisMz = PeakTops[peakIndex].Mz;
peak = new ThrashV1Peak(PeakTops[peakIndex]);
found = true;
}
}
return(found);
}
/// <summary>
/// Gets the most intense peak(whether or not it is processed) in the m/z range (mz - width to mz + width). The
/// intensity returned is the intensity in the original raw data in <see cref="IntensityList" />
/// </summary>
/// <param name="startMz">minimum m/z of the Peak.</param>
/// <param name="stopMz">maximum m/z of the Peak.</param>
/// <param name="peak">is set to the peak that was found.</param>
/// <returns>returns true if a peak was found in the window (mz - width to mz + width) and false if not found.</returns>
/// <remarks>The returned peak has the intensity in the original raw data in <see cref="IntensityList" />.</remarks>
public bool GetPeakFromAllOriginalIntensity(double startMz, double stopMz, out ThrashV1Peak peak)
{
peak = new ThrashV1Peak(0)
{
Intensity = -10
};
var found = false;
foreach (var item in _allPeakMzToIndexDict.Where(x => x.Key <= stopMz).Reverse())
{
var peakIndex = item.Value;
var mzVal = item.Key;
if (mzVal < startMz)
{
return(found);
}
if (PeakTops[peakIndex].Intensity > peak.Intensity && mzVal >= startMz &&
mzVal <= stopMz)
{
//double thisMz = PeakTops[peakIndex].Mz;
peak = new ThrashV1Peak(PeakTops[peakIndex]);
found = true;
}
}
return(found);
}
/// <summary>
/// Get the most intense unprocessed peak in the given m/z range and remove it from the processing list.
/// </summary>
/// <param name="startMz">minimum m/z of the peak.</param>
/// <param name="stopMz">maximum m/z of the peak.</param>
/// <param name="peak">is assigned the most intense peak with m/z between the startMz and stopMz.</param>
/// <returns>returns true if a peak was found and false if none was found.</returns>
/// <remarks>
/// The peak that is returned by this function is removed from the processing list. This is essentially the
/// function that is called repeatedly in the deconvolution process which deisotopes peaks in order of decreasing
/// intensity.
/// </remarks>
public bool GetNextPeak(double startMz, double stopMz, out ThrashV1Peak peak)
{
peak = new ThrashV1Peak(-1, -1);
var found = false;
foreach (var indexList in _peakIntensityToIndexDict)
{
foreach (var peakIndex in indexList.Value)
{
var mz = PeakTops[peakIndex].Mz;
if (mz > startMz && mz <= stopMz)
{
peak = new ThrashV1Peak(PeakTops[peakIndex]);
found = true;
break;
}
}
if (found)
{
break;
}
}
if (found)
{
RemovePeak(peak);
}
return(found);
}
/// <summary>
/// Get the most intense unprocessed peak in the given m/z range.
/// </summary>
/// <param name="startMz">minimum m/z of the peak.</param>
/// <param name="stopMz">maximum m/z of the peak.</param>
/// <param name="peak">is assigned the most intense Peak with m/z between the startMz and stopMz.</param>
/// <returns>returns true if a peak was found and false if none was found.</returns>
public bool GetPeak(double startMz, double stopMz, out ThrashV1Peak peak)
{
peak = new ThrashV1Peak(0)
{
Intensity = -10
};
var found = false;
foreach (var item in _peakMzToIndexDict.Where(x => x.Key >= startMz))
{
var peakIndex = item.Value;
var mzVal = item.Key;
if (mzVal > stopMz)
{
return(found);
}
if (PeakTops[peakIndex].Intensity > peak.Intensity && mzVal >= startMz)
{
peak = new ThrashV1Peak(PeakTops[peakIndex]);
found = true;
}
}
return(found);
}
/// <summary>
/// Gets the closest to peakMz among the peak list mzList
/// </summary>
/// <param name="peakMz"></param>
/// <param name="peak"></param>
/// <returns></returns>
public double GetClosestPeakMz(double peakMz, out ThrashV1Peak peak)
{
//looks through the peak list and finds the closest peak to peakMz
var minScore = 1.00727638; //enough for one charge away
peak = new ThrashV1Peak(0.0);
try
{
var numberPeaks = PeakData.PeakTops.Count;
for (var peakCount = 0; peakCount < numberPeaks; peakCount++)
{
var thisPeak = PeakData.PeakTops[peakCount];
var score = Math.Pow(peakMz - thisPeak.Mz, 2);
if (score < minScore)
{
minScore = score;
peak = new ThrashV1Peak(thisPeak);
}
}
}
catch (Exception)
{
peak.Mz = 0.0;
peak.Intensity = 0.0;
#if DEBUG
throw;
#endif
}
return(peak.Mz);
}
/// <summary>
/// Finds the highest peak from the raw data vectors withing the specified m/z range (reduced from original FindPeak
/// </summary>
/// <param name="startMz">minimum m\z at which to look for the peak</param>
/// <param name="stopMz">maximum m\z at which to look for the peak.</param>
/// <param name="peak"> instance whose mz and intensity are set to the peak that is found.</param>
/// <remarks>The function only sets the mz, intensity of the peak, not the other members (SN, FWHM etc).</remarks>
public void FindPeakAbsolute(double startMz, double stopMz, out ThrashV1Peak peak)
{
// Anoop : modified from original FindPEak so as to return peaks only
// and not shoulders, eliminates all the +ve Da DelM regions
peak = new ThrashV1Peak();
peak.Mz = -1;
peak.Intensity = 0;
var width = (stopMz - startMz) / 2;
var foundExistingPeak = GetClosestPeak(startMz + width, width, out peak);
if (foundExistingPeak)
{
// peak already exists. Send it back.
}
else
{
// peak doesn't exist. Lets find a starting index to start looking at.
// perhaps there was a peak there.
var foundPeak = GetClosestPeakFromAll(startMz + width, width, out peak);
var numPts = MzList.Count;
if (foundPeak)
{
var index = peak.DataIndex;
while (index > 0 && MzList[index] >= startMz)
{
var intensity = IntensityList[index];
var mz = MzList[index];
if (intensity > peak.Intensity && mz <= stopMz)
{
peak.Mz = mz;
peak.Intensity = intensity;
peak.DataIndex = index;
}
index--;
}
index = peak.DataIndex;
while (index < numPts && MzList[index] <= stopMz)
{
var intensity = IntensityList[index];
if (intensity > peak.Intensity)
{
var mz = MzList[index];
peak.Mz = mz;
peak.Intensity = intensity;
peak.DataIndex = index;
}
index++;
}
if (peak.Intensity <= 0)
{
peak.Mz = 0;
}
}
}
}
/// <summary>
/// Gets the peak in <see cref="PeakTops" /> whose m/z is exactly equal to mz.
/// </summary>
/// <param name="mz">m/z of the peak we are looking for.</param>
/// <param name="peak">the peak whose m/z equals input parameter.</param>
/// <returns>true is the peak was found; false otherwise</returns>
public bool GetPeak(double mz, out ThrashV1Peak peak)
{
peak = new ThrashV1Peak();
if (_peakMzToIndexDict.ContainsKey(mz))
{
var peakIndex = _peakMzToIndexDict[mz];
peak = new ThrashV1Peak(PeakTops[peakIndex]);
return(true);
}
return(false);
}
/// <summary>
/// Removes the peak from the unprocessed list.
/// </summary>
/// <param name="peak">is the peak we want to remove from the unprocessed peaks.</param>
/// <remarks>
/// In order to remove the peak from the processing "list", we clear the indices of the peak from the unprocessed
/// maps <see cref="_peakMzToIndexDict" /> and <see cref="_peakIntensityToIndexDict" />
/// </remarks>
public void RemovePeak(ThrashV1Peak peak)
{
if (peak == null)
{
return;
}
var found = false;
if (_peakIntensityToIndexDict.ContainsKey((int)peak.Intensity))
{
var indexList = _peakIntensityToIndexDict[(int)peak.Intensity];
found = indexList.Remove(peak.PeakIndex);
if (indexList.Count == 0)
{
_peakIntensityToIndexDict.Remove((int)peak.Intensity);
}
}
if (!found)
{
return;
}
found = false;
if (_peakMzToIndexDict.ContainsKey(peak.Mz))
{
if (_peakMzToIndexDict[peak.Mz] == peak.PeakIndex)
{
_peakMzToIndexDict.Remove(peak.Mz);
found = true;
}
}
else
{
var items = _peakMzToIndexDict.Where(x => x.Value == peak.PeakIndex).ToList();
foreach (var item in items)
{
if (peak.Mz.Equals(item.Key))
{
_peakMzToIndexDict.Remove(item.Key);
found = true;
}
}
}
if (!found)
{
// so how did this happen ?
return;
}
PeakTops[peak.PeakIndex].Intensity = -1;
}
/// <summary>
/// Adds a peak to the processing list.
/// </summary>
/// <param name="pk">is the peak that we want to add to our processing list.</param>
/// <remarks>
/// The processing list is really the set of peaks that are unprocessed and the way these are tracked, are by putting
/// these indices in the processing maps <see cref="_peakIntensityToIndexDict" /> and <see cref="_peakMzToIndexDict" />
/// </remarks>
public void AddPeakToProcessingList(ThrashV1Peak pk)
{
// The assumption is that this peak already exists in the List.
// The peak was removed from the processing list, so we're going to add it in.
// The map for all peaks is unaffected so we won't add to it.
// Also the intensity is set to 0 when deletion happens. So lets copy
// the peak back into our peak vector.
var peakIndex = pk.PeakIndex;
var mz = pk.Mz;
var intensity = (int)pk.Intensity;
PeakTops[peakIndex] = new ThrashV1Peak(pk);
_peakMzToIndexDict.Add(mz, peakIndex);
AddIntensityToPeakMapping(intensity, peakIndex);
}
/// <summary>
/// Gets the peak (whether or not it is processed) whose m/z is closest to supplied mz in the m/z range (mz - width to
/// mz + width).
/// </summary>
/// <param name="mz">the center m\z around which we want to look for a Peak.</param>
/// <param name="width">the width of the m\z window in which we want to look for the peak.</param>
/// <param name="peak">is the peak closest to m/z.</param>
/// <returns>returns true if a peak was found in the window (mz - width to mz + width) and false if not found.</returns>
/// <remarks>The returned peak can have an intensity of 0 because it was already processed and removed.</remarks>
public bool GetClosestPeakFromAll(double mz, double width, out ThrashV1Peak peak)
{
peak = new ThrashV1Peak(0);
var found = false;
var startMz = mz - width;
var stopMz = mz + width;
foreach (var item in _allPeakMzToIndexDict.Where(x => x.Key >= startMz))
{
var peakIndex = item.Value;
var mzVal = item.Key;
if (mzVal > stopMz)
{
return(found);
}
if (mzVal >= startMz && Math.Abs(mzVal - mz) < Math.Abs(peak.Mz - mz))
{
peak = new ThrashV1Peak(PeakTops[peakIndex]);
found = true;
}
}
return(found);
}
/// <summary>
/// Adds a peak to <see cref="PeakTops" />
/// </summary>
/// <param name="peak">is the peak that we want to add to <see cref="PeakTops" />.</param>
public void AddPeak(ThrashV1Peak peak)
{
PeakTops.Add(new ThrashV1Peak(peak));
}
/// <summary>
/// Finds the highest peak from the raw data lists withing the specified m/z range.
/// </summary>
/// <param name="startMz">minimum m\z at which to look for the peak</param>
/// <param name="stopMz">maximum m\z at which to look for the peak.</param>
/// <param name="peak"> instance whose mz and intensity are set to the peak that is found.</param>
/// <remarks>The function only sets the mz, intensity of the peak, not the other members (SN, FWHM etc).</remarks>
public void FindPeak(double startMz, double stopMz, out ThrashV1Peak peak)
{
peak = new ThrashV1Peak(-1);
var width = (stopMz - startMz) / 2;
var foundExistingPeak = GetClosestPeak(startMz + width, width, out peak);
if (foundExistingPeak)
{
// peak already exists. Send it back.
}
else
{
// peak doesn't exist. Lets find a starting index to start looking at.
// perhaps there was a peak there.
var foundPeak = GetClosestPeakFromAll(startMz + width, width, out peak);
var numPts = MzList.Count;
if (foundPeak)
{
var index = peak.DataIndex;
while (index > 0 && MzList[index] >= startMz)
{
var intensity = IntensityList[index];
var mz = MzList[index];
if (intensity > peak.Intensity && mz <= stopMz)
{
peak.Mz = mz;
peak.Intensity = intensity;
peak.DataIndex = index;
}
index--;
}
index = peak.DataIndex;
while (index < numPts && MzList[index] <= stopMz)
{
var intensity = IntensityList[index];
if (intensity > peak.Intensity)
{
var mz = MzList[index];
peak.Mz = mz;
peak.Intensity = intensity;
peak.DataIndex = index;
}
index++;
}
if (peak.Intensity <= 0)
{
peak.Mz = 0;
}
}
else
{
var startIndex = PeakIndex.GetNearestBinary(MzList, startMz, 0, numPts - 1);
if (startIndex > numPts - 1)
{
startIndex = numPts - 1;
}
if (startIndex < 0)
{
startIndex = 0;
}
if (MzList[startIndex] > startMz)
{
while (startIndex > 0 && MzList[startIndex] > startMz)
{
startIndex--;
}
}
else
{
while (startIndex < numPts && MzList[startIndex] < startMz)
{
startIndex++;
}
startIndex--;
}
for (var i = startIndex; i < numPts; i++)
{
var mz = MzList[i];
var intensity = IntensityList[i];
if (mz > stopMz)
{
break;
}
if (intensity > peak.Intensity)
{
peak.Mz = mz;
peak.Intensity = intensity;
peak.DataIndex = i;
}
}
}
}
}