public string ToOutputString()
{
StringBuilder sb = new StringBuilder();
sb.Append(SpectraFileName);
sb.Append('\t');
sb.Append(OneBasedScan);
sb.Append('\t');
sb.Append(RetentionTime);
sb.Append('\t');
sb.Append(MonoisotopicMass);
sb.Append('\t');
sb.Append(MonoisotopicMass);
sb.Append('\t');
sb.Append(Charge);
sb.Append('\t');
sb.Append(string.Join(",", Peaks.Select(p => p.ExperimentalMz.ToString("F4"))));
sb.Append('\t');
sb.Append(Peaks.First().ExperimentalMz.ToMass(Charge));
sb.Append('\t');
sb.Append(SignalToNoise);
sb.Append('\t');
sb.Append(DeltaScore);
sb.Append('\t');
sb.Append(Math.Log(Peaks.Sum(p => p.ExperimentalIntensity)));
sb.Append('\t');
sb.Append(TotalScanDeconvolutedIntensity);
sb.Append('\t');
sb.Append(string.Join(",", Peaks.Select(p =>
(Math.Log(p.ExperimentalIntensity, 2) - Math.Log(p.TheoreticalIntensity, 2)) +
";" +
(p.ExperimentalIntensity - this.Baseline) / this.NoiseFwhm)));
return(sb.ToString());
}
private void CalculateIntensityErrors()
{
double sumNormalizedAbundance = Peaks.Sum(p => p.TheoreticalNormalizedAbundance);
double sumExperimentalIntensity = Peaks.Sum(p => p.ExperimentalIntensity);
foreach (var peak in Peaks)
{
double fractionOfTotalEnvelopeAbundance = peak.TheoreticalNormalizedAbundance / sumNormalizedAbundance;
double theoreticalIntensity = fractionOfTotalEnvelopeAbundance * sumExperimentalIntensity;
peak.TheoreticalIntensity = theoreticalIntensity;
}
}
