// second instance method is for ITMS data
public static QuantData QuantifyOneScan(SegmentedScanData segmentedScan, string labelingReagent)
{
(string[] Labels, double[] Masses)reporters = new LabelingReagents().Reagents[labelingReagent];
QuantData quantData = new QuantData();
int index;
for (int i = 0; i < reporters.Masses.Length; i++)
{
double mass = reporters.Masses[i];
int[] indices = segmentedScan.Positions.FindAllIndex1((x) =>
{
if (Math.Abs(x - mass) / mass * 1e6 < 10)
{
return(true);
}
else
{
return(false);
}
});
if (indices.Length > 1)
{
double[] massDiff = new double[indices.Length];
for (int ix = 0; ix < indices.Length; ix++)
{
massDiff[ix] = Math.Abs(segmentedScan.Positions[indices[ix]] - mass);
}
index = Array.Find(indices, (x) => { return(massDiff[x] == massDiff.Min()); });
quantData.Add(reporters.Labels[i], new ReporterIon(segmentedScan.Positions[index],
segmentedScan.Intensities[index], massDiff[index] / mass * 1e6));
}
else
{
if (indices.Length == 1)
{
index = indices[0];
var diff = Math.Abs(segmentedScan.Positions[index] - mass);
quantData.Add(reporters.Labels[i], new ReporterIon(segmentedScan.Positions[index],
segmentedScan.Intensities[index], diff / mass * 1e6));
}
else
{
quantData.Add(reporters.Labels[i], new ReporterIon(0, 0, 0));
}
}
}
return(quantData);
}
// first instance method is for FTMS data
static public QuantData QuantifyOneScan(CentroidStreamData centroidStream, string labelingReagent)
{
(string[] Labels, double[] Masses)reporters = new LabelingReagents().Reagents[labelingReagent];
QuantData quantData = new QuantData();
int index;
double mass;
double[] massDiff;
for (int i = 0; i < reporters.Masses.Length; i++)
{
mass = reporters.Masses[i];
int[] indices = centroidStream.Masses.FindAllIndex1((x) =>
{
if (Math.Abs(x - mass) / mass * 1e6 < 10)
{
return(true);
}
else
{
return(false);
}
});
if (indices.Length > 1)
{
massDiff = new double[indices.Length];
for (int ix = 0; ix < indices.Length; ix++)
{
massDiff[ix] = Math.Abs(centroidStream.Masses[indices[ix]] - mass);
}
index = -1;
for (int j = 0; j < indices.Length; j++)
{
if (massDiff[j] == massDiff.Min())
{
index = indices[j];
break;
}
else
{
continue;
}
}
//index = Array.Find(indices, x => centroidStream.Masses[indices[x]] - mass == massDiff.Min());
if (index != -1)
{
quantData.Add(reporters.Labels[i], new ReporterIon(centroidStream.Masses[index], centroidStream.Intensities[index],
centroidStream.Noises[index], centroidStream.Resolutions[index],
centroidStream.Baselines[index], centroidStream.SignalToNoise[index],
massDiff.Min() / mass * 1e6));
}
else
{
quantData.Add(reporters.Labels[i], new ReporterIon(0, 0, 0, 0, 0, 0, 0));
}
}
else
{
if (indices.Length == 1)
{
index = indices.Single();
var diff = Math.Abs(centroidStream.Masses[index] - mass);
quantData.Add(reporters.Labels[i], new ReporterIon(centroidStream.Masses[index], centroidStream.Intensities[index],
centroidStream.Noises[index], centroidStream.Resolutions[index],
centroidStream.Baselines[index], centroidStream.SignalToNoise[index],
diff / mass * 1e6));
}
else
{
quantData.Add(reporters.Labels[i], new ReporterIon(0, 0, 0, 0, 0, 0, 0));
}
}
}
return(quantData);
}
