public void PlotAnotatedSpectrum(MSLight msExperimental, double ppm, string peptide)
{
//Predict the spectrum
//Find PTMs
List <ModificationItem> mods = SpectraPredictor.GetVMods(peptide);
SpectralPredictionParameters spp = new SpectralPredictionParameters(false, true, false, false, true, false, true, true, 2, true, mods);
SpectraPredictor sp = new SpectraPredictor(spp);
List <PredictedIon> theoreticalSpectrum = sp.PredictPeaks(peptide, 2, 1950, msExperimental, 500);
DataGridResultTable.ItemsSource = theoreticalSpectrum;
SpectrumEye1.Plot(msExperimental.Ions, msExperimental.Ions[0].MZ, msExperimental.Ions.Last().MZ, ppm, theoreticalSpectrum);
}
private void buttonPlot_Click(object sender, RoutedEventArgs e)
{
Plot();
//Evaluate the spectrum quality
PatternTools.SpectraPrediction.SpectralPredictionParameters spm = new SpectralPredictionParameters(
true,
true,
true,
true,
true,
true,
false,
false,
1,
true,
Modifications
);
PatternTools.SpectraPrediction.SpectraPredictor sp = new SpectraPredictor(spm);
List <PredictedIon> theoretical = sp.PredictPeaks(textBoxSequence.Text, ChargeState, TheoreticalMH);
List <Ion> filteredList = myMS.FindAll(a => a.Intensity > double.Parse(textBoxRelativeIntensityThreshold.Text));
List <SpectralMatchEvaluator.TheTests> evaluationTests = new List <SpectralMatchEvaluator.TheTests>()
{
SpectralMatchEvaluator.TheTests.AllTests
};
PatternTools.SpectralMatchEvaluator.SpectrumComparisonResult spectrumEvaluationResult =
PatternTools.SpectralMatchEvaluator.Compare.Do(
evaluationTests,
theoretical,
filteredList,
double.Parse(textBoxPPM.Text),
textBoxSequence.Text.Length,
RelativeIntensityThreshold
);
PatternTools.SpectralMatchEvaluator.Compare.PrintResults(spectrumEvaluationResult);
}