private void EvaluateBestDriftTime(int msLevel, LibKey libKey, float tolerance, List<TransitionFullScanInfo> transitions)
{
double? driftTime = null;
double maxIntensity = 0;
// Avoid picking MS2 drift times wildly different from MS1 times
double? ms1DriftTimeBest;
if ((msLevel == 2) && _ms1DriftTimes.ContainsKey(libKey))
{
ms1DriftTimeBest =
_ms1DriftTimes[libKey].OrderByDescending(p => p.Intensity)
.FirstOrDefault()
.DriftTime;
}
else
{
ms1DriftTimeBest = null;
}
const int maxHighEnergyDriftOffsetMsec = 2; // CONSIDER(bspratt): user definable? or dynamically set by looking at scan to scan drift delta? Or resolving power?
foreach (var scan in _msDataFileScanHelper.MsDataSpectra.Where(scan => scan != null))
{
if (!scan.DriftTimeMsec.HasValue || !scan.Mzs.Any())
continue;
if (ms1DriftTimeBest.HasValue &&
(scan.DriftTimeMsec.Value <
ms1DriftTimeBest.Value - maxHighEnergyDriftOffsetMsec ||
scan.DriftTimeMsec.Value >
ms1DriftTimeBest.Value + maxHighEnergyDriftOffsetMsec))
continue;
// Get the total intensity for all transitions of current msLevel
double totalIntensity = 0;
foreach (var t in transitions)
{
var mzPeak = t.ProductMz;
var halfwin = (t.ExtractionWidth ?? tolerance)/2;
var mzLow = mzPeak - halfwin;
var mzHigh = mzPeak + halfwin;
var first = Array.BinarySearch(scan.Mzs, mzLow);
if (first < 0)
first = ~first;
for (var i = first; i < scan.Mzs.Length; i++)
{
if (scan.Mzs[i] > mzHigh)
break;
totalIntensity += scan.Intensities[i];
}
}
if (maxIntensity < totalIntensity)
{
driftTime = scan.DriftTimeMsec;
maxIntensity = totalIntensity;
}
}
if (driftTime.HasValue)
{
var dict = (msLevel == 1) ? _ms1DriftTimes : _ms2DriftTimes;
var result = new DriftTimeIntensityPair
{
DriftTime = driftTime.Value,
Intensity = maxIntensity
};
List<DriftTimeIntensityPair> listPairs;
if (!dict.TryGetValue(libKey, out listPairs))
{
listPairs = new List<DriftTimeIntensityPair>();
dict.Add(libKey, listPairs);
}
listPairs.Add(result);
}
}
private void EvaluateBestDriftTime(int msLevel, LibKey libKey, float tolerance, List <TransitionFullScanInfo> transitions)
{
double?driftTime = null;
double maxIntensity = 0;
// Avoid picking MS2 drift times wildly different from MS1 times
double?ms1DriftTimeBest;
if ((msLevel == 2) && _ms1DriftTimes.ContainsKey(libKey))
{
ms1DriftTimeBest =
_ms1DriftTimes[libKey].OrderByDescending(p => p.Intensity)
.FirstOrDefault()
.DriftTime;
}
else
{
ms1DriftTimeBest = null;
}
const int maxHighEnergyDriftOffsetMsec = 2; // CONSIDER(bspratt): user definable? or dynamically set by looking at scan to scan drift delta? Or resolving power?
foreach (var scan in _msDataFileScanHelper.MsDataSpectra.Where(scan => scan != null))
{
if (!scan.DriftTimeMsec.HasValue || !scan.Mzs.Any())
{
continue;
}
if (ms1DriftTimeBest.HasValue &&
(scan.DriftTimeMsec.Value <
ms1DriftTimeBest.Value - maxHighEnergyDriftOffsetMsec ||
scan.DriftTimeMsec.Value >
ms1DriftTimeBest.Value + maxHighEnergyDriftOffsetMsec))
{
continue;
}
// Get the total intensity for all transitions of current msLevel
double totalIntensity = 0;
foreach (var t in transitions)
{
var mzPeak = t.ProductMz;
var halfwin = (t.ExtractionWidth ?? tolerance) / 2;
var mzLow = mzPeak - halfwin;
var mzHigh = mzPeak + halfwin;
var first = Array.BinarySearch(scan.Mzs, mzLow);
if (first < 0)
{
first = ~first;
}
for (var i = first; i < scan.Mzs.Length; i++)
{
if (scan.Mzs[i] > mzHigh)
{
break;
}
totalIntensity += scan.Intensities[i];
}
}
if (maxIntensity < totalIntensity)
{
driftTime = scan.DriftTimeMsec;
maxIntensity = totalIntensity;
}
}
if (driftTime.HasValue)
{
var dict = (msLevel == 1) ? _ms1DriftTimes : _ms2DriftTimes;
var result = new DriftTimeIntensityPair
{
DriftTime = driftTime.Value,
Intensity = maxIntensity
};
List <DriftTimeIntensityPair> listPairs;
if (!dict.TryGetValue(libKey, out listPairs))
{
listPairs = new List <DriftTimeIntensityPair>();
dict.Add(libKey, listPairs);
}
listPairs.Add(result);
}
}
