public void Test1()
{
string path = @"D:\Raw\ZC_20171218_N14_R2.raw";
ISpectrumReader reader = new ThermoRawSpectrumReader();
LocalMaximaPicking picking = new LocalMaximaPicking(10);
reader.Init(path);
Dictionary <int, int> scanMap = new Dictionary <int, int>();
int current = -1;
int start = reader.GetFirstScan();
int end = reader.GetLastScan();
for (int i = start; i < end; i++)
{
if (reader.GetMSnOrder(i) == 1)
{
current = i;
}
else if (reader.GetMSnOrder(i) == 2)
{
scanMap[i] = current;
}
}
double searchRange = 1;
int scan_num = 6223;
if (scanMap.ContainsKey(scan_num))
{
int paranet_scan = scanMap[scan_num];
ISpectrum ms1 = reader.GetSpectrum(paranet_scan);
double mz = reader.GetPrecursorMass(scan_num, reader.GetMSnOrder(scan_num));
List <IPeak> ms1Peaks = FilterPeaks(ms1.GetPeaks(), mz, searchRange);
if (ms1Peaks.Count() == 0)
{
return;
}
// insert pseudo peaks for large gap
List <IPeak> peaks = new List <IPeak>();
double precision = 0.02;
double last = ms1Peaks.First().GetMZ();
foreach (IPeak peak in ms1Peaks)
{
if (peak.GetMZ() - last > precision)
{
peaks.Add(new GeneralPeak(last + precision / 2, 0));
peaks.Add(new GeneralPeak(peak.GetMZ() - precision / 2, 0));
}
peaks.Add(peak);
last = peak.GetMZ();
}
List <IPeak> majorPeaks = picking.Process(peaks);
//Console.WriteLine("mz,intensity");
//foreach (IPeak pk in peaks)
//{
// Console.WriteLine(pk.GetMZ().ToString() + "," + pk.GetIntensity().ToString());
//}
Fourier charger = new Fourier();
int charge = charger.Charge(peaks, mz - searchRange, mz + searchRange);
Patterson charger2 = new Patterson();
PattersonFourierCombine charger3 = new PattersonFourierCombine();
Console.WriteLine(charge.ToString() + " "
+ charger2.Charge(peaks, mz - searchRange, mz + searchRange).ToString() + " "
+ charger3.Charge(peaks, mz - searchRange, mz + searchRange).ToString());
}
}
public void Test1()
{
string path = @"C:\Users\Rui Zhang\Downloads\ZC_20171218_C16_R1.raw";
ISpectrumReader reader = new ThermoRawSpectrumReader();
LocalMaximaPicking picking = new LocalMaximaPicking(10);
reader.Init(path);
Dictionary <int, List <int> > scanGroup = new Dictionary <int, List <int> >();
int current = -1;
int start = reader.GetFirstScan();
int end = reader.GetLastScan();
for (int i = start; i < end; i++)
{
if (reader.GetMSnOrder(i) == 1)
{
current = i;
scanGroup[i] = new List <int>();
}
else if (reader.GetMSnOrder(i) == 2)
{
scanGroup[current].Add(i);
}
}
double searchRange = 2;
foreach (KeyValuePair <int, List <int> > ScanPair in scanGroup)
{
if (ScanPair.Value.Count > 0)
{
ISpectrum ms1 = reader.GetSpectrum(ScanPair.Key);
List <IPeak> majorPeaks = picking.Process(ms1.GetPeaks());
foreach (int i in ScanPair.Value)
{
double mz = reader.GetPrecursorMass(i, reader.GetMSnOrder(i));
if (ms1.GetPeaks()
.Where(p => p.GetMZ() > mz - searchRange && p.GetMZ() < mz + searchRange)
.Count() == 0)
{
continue;
}
//Patterson charger = new Patterson();
if (ms1.GetPeaks()
.Where(p => p.GetMZ() > mz - searchRange && p.GetMZ() < mz + searchRange)
.Count() < 2)
{
continue;
}
Fourier charger = new Fourier();
int charge = charger.Charge(ms1.GetPeaks(), mz - searchRange, mz + searchRange);
Patterson charger2 = new Patterson();
Console.WriteLine(charge.ToString() + " "
+ charger2.Charge(ms1.GetPeaks(), mz - searchRange, mz + searchRange).ToString());
}
}
}
}
