public PeptideTreeViewModel(Peptide peptide, TreeItemViewModel parent)
{
m_parent = parent;
m_peptide = peptide;
var information = SingletonDataProviders.GetDatasetInformation(m_peptide.GroupId);
if (information != null)
{
Name = information.DatasetName;
}
else
{
Name = string.Format("Dataset {0}", m_peptide.GroupId);
}
AddStatistic("Id", m_peptide.Id);
AddStatistic("Dataset Id", m_peptide.GroupId);
AddStatistic("Precursor m/z", m_peptide.Spectrum.PrecursorMz);
if (m_peptide.Spectrum.ParentFeature != null)
{
AddStatistic("Charge", m_peptide.Spectrum.ParentFeature.ChargeState);
}
else
{
AddStatistic("Charge", m_peptide.Spectrum.PrecursorChargeState);
}
AddString("Sequence", peptide.Sequence);
AddStatistic("Score", peptide.Score);
AddStatistic("Scan", peptide.Scan);
}
public UMCTreeViewModel(UMCLight feature, UMCCollectionTreeViewModel parent)
{
m_feature = feature;
m_parent = parent;
var information = SingletonDataProviders.GetDatasetInformation(m_feature.GroupId);
if (information != null)
{
Name = information.DatasetName;
}
else
{
Name = string.Format("Dataset {0}", m_feature.GroupId);
}
AddStatistic("Id", m_feature.Id);
AddStatistic("Dataset Id", m_feature.GroupId);
AddStatistic("Mass", m_feature.MassMonoisotopicAligned, "N2");
AddStatistic("NET", m_feature.Net, "N2");
if (m_feature.DriftTime > 0)
{
AddStatistic("Drift Time", m_feature.DriftTime, "N2");
}
AddStatistic("Charge", m_feature.ChargeState);
}
/// <summary>
/// Loads the MS/MS spectrum from file.
/// </summary>
/// <param name="spectrum"></param>
public static List <XYData> LoadSpectrum(MSSpectra spectrum)
{
var peaks = new List <XYData>();
var info = SingletonDataProviders.GetDatasetInformation(spectrum.GroupId);
if (info != null && info.RawFile != null && info.RawFile.Path != null)
{
peaks = ParentSpectraFinder.GetDaughterSpectrum(info.RawFile.Path, spectrum.Scan);
}
return(peaks);
}
public MsMsTreeViewModel(MSSpectra feature, TreeItemViewModel parent)
{
m_feature = feature;
m_parent = parent;
var information = SingletonDataProviders.GetDatasetInformation(m_feature.GroupId);
AddStatistic("Id", m_feature.Id);
AddStatistic("Dataset Id", m_feature.GroupId);
AddStatistic("Precursor m/z", m_feature.PrecursorMz);
if (feature.ParentFeature != null)
{
AddStatistic("Charge", m_feature.ParentFeature.ChargeState);
}
else
{
AddStatistic("Charge", m_feature.PrecursorChargeState);
}
AddStatistic("Scan", m_feature.Scan);
Peptides = new ObservableCollection <Peptide>();
Peptide maxPeptide = null;
foreach (var p in m_feature.Peptides)
{
Peptides.Add(p);
if (maxPeptide == null)
{
maxPeptide = p;
}
else if (p.Score < maxPeptide.Score)
{
maxPeptide = p;
}
}
if (maxPeptide != null)
{
Name = maxPeptide.Sequence;
AddStatistic("Score", maxPeptide.Score);
AddStatistic("Scan", maxPeptide.Scan);
}
else
{
Name = string.Format("Unknown - Scan: {0} m/z: {1:.00} ", m_feature.Scan, m_feature.PrecursorMz);
}
}
public PeptideViewModel(Peptide peptide)
{
m_peptide = peptide;
var info = SingletonDataProviders.GetDatasetInformation(peptide.GroupId);
if (info != null)
{
m_dataset = new DatasetInformationViewModel(info);
}
MatchedProteins = new ObservableCollection <ProteinViewModel>();
LoadProteinData(peptide);
}
private void SetFeature(UMCLight feature)
{
if (feature == null)
{
return;
}
var info = SingletonDataProviders.GetDatasetInformation(feature.GroupId);
if (info != null)
{
SelectedFeatureName = info.DatasetName;
}
var model = new XicViewModel(new List <UMCLight> {
feature
}, "XIC");
model.PointClicked += model_PointClicked;
XicModel = model;
UpdateCharges(feature);
}
public MsSpectraViewModel(MSSpectra spectrum)
{
Peptides = new ObservableCollection <PeptideViewModel>();
spectrum.Peptides.ForEach(x => Peptides.Add(new PeptideViewModel(x)));
var info = SingletonDataProviders.GetDatasetInformation(spectrum.GroupId);
if (info != null)
{
Dataset = new DatasetInformationViewModel(info);
}
Spectrum = spectrum;
SelectedSpectrumPlotModel = new MsMsSpectraViewModel(spectrum, "");
if (spectrum.ParentFeature != null)
{
var msFeature = spectrum.ParentFeature;
var umc = msFeature.GetParentFeature();
if (umc != null)
{
var newList = new List <UMCLight> {
umc
};
var xic = new XicViewModel(newList, "xic")
{
Model =
{
IsLegendVisible = false,
TitleFontSize = 0
}
};
SelectedSpectrumXic = xic;
}
}
}
private void LoadSpectrum(MSFeatureLight msFeature)
{
var info = SingletonDataProviders.GetDatasetInformation(msFeature.GroupId);
if (info == null || info.RawFile.Path == null || info.RawFile.Path == null)
{
return;
}
var mz = msFeature.Mz;
var charge = msFeature.ChargeState;
var spacing = 1.0 / Convert.ToDouble(charge);
var lowMz = mz - spacing * 3;
var highMz = mz + spacing * (NumberOfIsotopes + 1);
var spectrum = ParentSpectraFinder.GetParentSpectrum(info.RawFile.Path,
msFeature.Scan,
lowMz,
highMz);
if (spectrum == null)
{
return;
}
var name = string.Format("Scan {0} Charge {1} Dataset {2}",
msFeature.Scan,
msFeature.ChargeState,
msFeature.GroupId
);
var msFeatureSpectra = new MsFeatureSpectraViewModel(msFeature, spectrum, name);
msFeatureSpectra.SetXExtrema(lowMz, highMz);
ParentSpectrumViewModel = msFeatureSpectra;
}
/// <summary>
/// Builds XIC plot based on selected charge state chromatograms.
/// </summary>
private void BuildPlot()
{
this.XicPlotModel.Series.Clear();
double minX = double.PositiveInfinity;
double maxX = 0;
double minY = double.PositiveInfinity;
double maxY = 0;
var chargeHash = new HashSet <int>();
MSFeatureLight maxFeature = null;
int i = 0;
foreach (var feature in this.Features)
{
var xics = this.GetXic(feature.UMCLight);
foreach (var xic in xics)
{
if (xic.Count == 0)
{
continue;
}
if (!chargeHash.Contains(xic[0].ChargeState))
{
chargeHash.Add(xic[0].ChargeState);
}
// Get dataset info for mapping scan # -> retention time
var dsInfo = SingletonDataProviders.GetDatasetInformation(feature.UMCLight.GroupId);
foreach (var msfeature in xic)
{
minX = Math.Min(minX, msfeature.Net);
maxX = Math.Max(maxX, msfeature.Net);
minY = Math.Min(minY, msfeature.Abundance);
maxY = Math.Max(maxY, msfeature.Abundance);
}
var maxA = xic.Max(msf => msf.Abundance);
var maxL = xic.FirstOrDefault(msf => msf.Abundance.Equals(maxA));
if (maxFeature == null || (maxL != null && maxL.Abundance >= maxFeature.Abundance))
{
maxFeature = maxL;
}
var color = this.Colors[i++ % this.Colors.Count];
var series = new LineSeries
{
ItemsSource = xic,
Mapping = dataPoint => new DataPoint(((MSFeatureLight)dataPoint).Net, ((MSFeatureLight)dataPoint).Abundance),
Title = string.Format("{0}({1}+) ID({2})", dsInfo.DatasetName, xic[0].ChargeState, feature.UMCLight.Id),
Color = color,
MarkerType = MarkerType.Circle,
MarkerSize = 3,
MarkerFill = OxyColors.White,
MarkerStroke = color,
MarkerStrokeThickness = 0.5,
TrackerFormatString = "{0}" + Environment.NewLine +
"{1}: {2:0.###} (Scan: {Scan:0})" + Environment.NewLine +
"{3}: {4:0.###E0}" + Environment.NewLine
};
this.XicPlotModel.Series.Add(series);
}
}
this.SelectedMsFeature = maxFeature;
this.SetMsFeatureAnnotation();
this.ChargeStates.Clear();
foreach (var chargeState in chargeHash)
{
this.ChargeStates.Add(new ChargeStateViewModel(chargeState));
}
minX = Math.Max(0, minX - (0.01 * minX));
maxX = maxX + (0.01 * maxX);
maxY = maxY + (0.05 * maxY);
this.xaxis.Minimum = minX;
this.xaxis.Maximum = maxX;
this.yaxis.Minimum = minY;
this.yaxis.Maximum = maxY;
this.xaxis.Zoom(minX, maxX);
this.yaxis.Zoom(minY, maxY);
this.XicPlotModel.InvalidatePlot(true);
}