public QuantPeak this[TagInformation tag]
{
get
{
return(QuantPeaks[tag.UniqueTagNumber]);
}
}
public QuantPeak(TagInformation tag, IPeak peak, double injectionTime, MsnDataScan scan, double noise = 0, bool isNoiseCapped = false)
{
Tag = tag;
if (peak == null)
{
RawIntensity = 0;
MZ = 0;
}
else
{
RawIntensity = peak.Y;
MZ = peak.X;
}
//DataScan = scan;
InjectionTime = injectionTime;
Noise = noise;
IsNoisedCapped = isNoiseCapped;
}
private void BuildPurityMatrixes(IEnumerable <TagInformation> inputTags)
{
List <TagInformation> tags = inputTags.ToList();
Log("\n== Purity Correction Matrices ==");
OnUpdateLog("Building Purity Matrices");
PurityMatrices = new Dictionary <TagSetType, IsobaricTagPurityCorrection>();
foreach (TagSetType tagSet in Enum.GetValues(typeof(TagSetType)))
{
List <TagInformation> usedTags = tags.Where(t => t.TagSet == tagSet).ToList();
if (usedTags.Count <= 0)
{
continue;
}
usedTags = usedTags.OrderBy(t => t.NominalMass).ToList();
int max = usedTags[usedTags.Count - 1].NominalMass - usedTags[0].NominalMass + 1;
int minint = usedTags[0].NominalMass;
TagInformation[] tarray = new TagInformation[max];
double[,] data = new double[max, 4];
foreach (var tag in usedTags)
{
tarray[tag.NominalMass - minint] = tag;
}
for (int i = 0; i < max; i++)
{
var tag = tarray[i];
if (tag != null)
{
data[i, 0] = tag.M2;
data[i, 1] = tag.M1;
data[i, 2] = tag.P1;
data[i, 3] = tag.P2;
}
else
{
for (int j = 0; j < 4; j++)
{
data[i, j] = 0;
}
}
}
IsobaricTagPurityCorrection correction = IsobaricTagPurityCorrection.Create(data);
OnUpdateLog("Purity Matrix for " + tagSet + " complete");
Log("Tag SetSite:\t" + tagSet);
Log("Input Matrix");
for (int i = 0; i < max; i++)
{
Log(string.Format("\t{0:F1}\t{1:F1}\t{2:F1}\t{3:F1}", data[i, 0], data[i, 1], data[i, 2], data[i, 3]));
}
Log("\nPurity Matrix");
double[,] purityMatrix = correction.GetMatrix();
for (int i = 0; i < purityMatrix.GetLength(0); i++)
{
StringBuilder sb = new StringBuilder("\t");
for (int j = 0; j < purityMatrix.GetLength(1); j++)
{
sb.AppendFormat("{0:f3}", purityMatrix[i, j]);
sb.Append('\t');
}
sb.Remove(sb.Length - 1, 1);
Log(sb.ToString());
}
Log("");
PurityMatrices.Add(tagSet, correction);
}
}