public void PlotSpectra(MSSpectra spectrum)
{
Model.Series.Clear();
var colorIterator = new ColorTypeIterator();
var charge = 0;
if (spectrum.ParentFeature != null)
{
charge = spectrum.ParentFeature.ChargeState;
}
var series = new StemSeries
{
Title = string.Format("{0} m/z charge {1}",
spectrum.PrecursorMz,
charge),
Color = colorIterator.GetColor(charge)
};
foreach (var peak in spectrum.Peaks)
{
series.Points.Add(new DataPoint(peak.X, peak.Y));
}
Model.Series.Add(series);
}
public UmcClusterDatasetHistogram(Dictionary <int, int> histogram, string name) :
base(name)
{
var axis = new CategoryAxis
{
Position = AxisPosition.Bottom,
MinorStep = 1,
LabelField = "Datasets",
AbsoluteMinimum = 0,
GapWidth = 0
};
// Count axis
var linearAxis = new LinearAxis
{
Position = AxisPosition.Left,
MaximumPadding = .15,
AbsoluteMinimum = 1,
Minimum = 0,
MinimumPadding = 1
};
Model.IsLegendVisible = true;
Model.Axes.Add(axis);
Model.Axes.Add(linearAxis);
// Add the data to the view model
var data = new ColumnSeries
{
ValueField = "Value",
StrokeThickness = 1,
LabelFormatString = "{0}",
};
var colors = new ColorTypeIterator();
foreach (var bin in histogram.OrderBy(h => h.Key))
{
axis.Labels.Add(bin.Key.ToString());
int number = histogram[bin.Key];
var column = new ColumnItem(number)
{
Color = colors.GetColor(bin.Key)
};
data.Items.Add(column);
}
m_xAxis = axis;
Model.Series.Add(data);
Model.Axes[0].MajorGridlineStyle = LineStyle.Solid;
Model.Axes[1].MajorGridlineStyle = LineStyle.Solid;
}
public ChargeStateViewModel(int charge,
double mz,
int scanStart,
int scanEnd)
{
var iterator = new ColorTypeIterator();
var oldColor = iterator.GetColor(charge);
var newColor = new Color
{
A = oldColor.A,
R = oldColor.R,
G = oldColor.G,
B = oldColor.B
};
ChargeColor = new SolidColorBrush(newColor);
ChargeState = charge;
ScanStart = scanStart;
ScanEnd = scanEnd;
Mz = mz;
}
public void PlotSpectra(MSFeatureLight feature, IEnumerable <XYData> spectrum)
{
var series = new StemSeries
{
Color = OxyColors.Black
};
var minimumMz = double.MaxValue;
var maximumMz = double.MinValue;
var maxAbundance = double.MinValue;
if (spectrum.Count() < 1)
{
return;
}
foreach (var peak in spectrum)
{
minimumMz = Math.Min(peak.X, minimumMz);
maximumMz = Math.Max(peak.X, maximumMz);
maxAbundance = Math.Max(maxAbundance, peak.Y);
series.Points.Add(new DataPoint(peak.X, peak.Y));
}
var maxAbundanceTop = maxAbundance * .5;
Model.Axes[0].AbsoluteMinimum = minimumMz;
Model.Axes[0].AbsoluteMaximum = maximumMz;
Model.Series.Add(series);
// Add in the monoisotopic peak
var colors = new ColorTypeIterator();
var chargeColor = colors.GetColor(feature.ChargeState);
var msFeature = new StemSeries
{
Color = chargeColor
};
msFeature.Points.Add(new DataPoint(feature.Mz, feature.Abundance));
Model.Series.Add(msFeature);
// Add in the rest of the isotopes
var alphaColor = OxyColor.FromAColor(100, OxyColors.Red);
var charge = feature.ChargeState;
var mz = feature.Mz;
var abundance = Convert.ToDouble(feature.Abundance);
var monoPeakAnnotation = new LineAnnotation
{
Type = LineAnnotationType.Vertical,
X = mz,
Color = alphaColor,
TextColor = alphaColor,
Text = string.Format("mono peak: {0} m/z",
mz.ToString("F3"))
};
Model.Annotations.Add(monoPeakAnnotation);
var lastMz = mz;
var spacing = 1.0 / charge;
while (mz < maximumMz && abundance > 1)
{
mz = mz + (1.0 / charge);
abundance *= .75;
var peakAnnotation = new LineAnnotation
{
Type = LineAnnotationType.Vertical,
X = mz,
Color = alphaColor,
TextColor = alphaColor,
Text = string.Format("{0} m/z",
mz.ToString("F3"))
};
var spaceAnnotation = new LineAnnotation
{
Type = LineAnnotationType.Horizontal,
Color = alphaColor,
TextColor = alphaColor,
TextHorizontalAlignment = HorizontalAlignment.Center,
TextVerticalAlignment = VerticalAlignment.Top,
TextPosition = new DataPoint(.5, 0),
MinimumX = lastMz,
MaximumX = mz,
Text = string.Format("d={0}", spacing.ToString("F2")),
Y = maxAbundance * .75
};
maxAbundance *= .75;
lastMz = mz;
Model.Annotations.Add(spaceAnnotation);
Model.Annotations.Add(peakAnnotation);
}
if (feature.GetParentFeature() != null)
{
var features = feature.GetParentFeature().Features;
foreach (var subFeature in features)
{
var msms =
subFeature.MSnSpectra.Where(x => x.PrecursorMz > minimumMz && x.PrecursorMz < maximumMz);
foreach (var fragmentation in msms)
{
var spaceAnnotation = new LineAnnotation
{
Type = LineAnnotationType.Vertical,
Color = OxyColors.Gray,
TextColor = OxyColors.Gray,
FontWeight = 3,
TextVerticalAlignment = VerticalAlignment.Top,
TextPosition = new DataPoint(1, 0),
StrokeThickness = 2,
Text =
string.Format("msms {0} - scan {1}", fragmentation.PrecursorMz.ToString("F2"),
fragmentation.Scan),
X = fragmentation.PrecursorMz
};
Model.Annotations.Add(spaceAnnotation);
var lowerMz = new LineAnnotation
{
Type = LineAnnotationType.Horizontal,
Color = OxyColors.LightGray,
TextColor = OxyColors.LightGray,
FontWeight = 3,
TextVerticalAlignment = VerticalAlignment.Top,
TextPosition = new DataPoint(1, 0),
StrokeThickness = 2,
Y = maxAbundanceTop,
Text = string.Format("{0} m/z", MsmsDistanceLower.ToString("F2")),
MinimumX = fragmentation.PrecursorMz - MsmsDistanceLower,
MaximumX = fragmentation.PrecursorMz
};
var upperMz = new LineAnnotation
{
Type = LineAnnotationType.Horizontal,
Color = OxyColors.LightGray,
TextColor = OxyColors.LightGray,
FontWeight = 3,
TextVerticalAlignment = VerticalAlignment.Top,
TextPosition = new DataPoint(1, 0),
StrokeThickness = 2,
Text = string.Format("{0} m/z", MsmsDistanceUpper.ToString("F2")),
Y = maxAbundanceTop,
MinimumX = fragmentation.PrecursorMz,
MaximumX = fragmentation.PrecursorMz + MsmsDistanceUpper
};
Model.Annotations.Add(upperMz);
Model.Annotations.Add(lowerMz);
}
}
}
}
/// <summary>
/// Plots the UMC's
/// </summary>
/// <param name="features"></param>
private void PlotFeatures(IEnumerable <UMCLight> features)
{
var markerIterator = new MarkerTypeIterator();
m_colorIterator = new ColorTypeIterator();
var i = 0;
m_scanAnnotation = new LineAnnotation
{
X = 0,
TextColor = OxyColors.Gray,
Text = "0",
TextOrientation = AnnotationTextOrientation.Vertical,
LineStyle = LineStyle.Dash,
Type = LineAnnotationType.Vertical,
};
Model.Annotations.Add(m_scanAnnotation);
foreach (var feature in features)
{
var chargeMap = feature.CreateChargeMap();
foreach (var charge in chargeMap.Keys)
{
var msFeatures = chargeMap[charge];
msFeatures = msFeatures.OrderBy(x => x.Scan).ToList();
var mz = msFeatures[0].Mz;
var newSeries = new LineSeries
{
Color = m_colorIterator.GetColor(charge),
MarkerFill = m_colorIterator.GetColor(charge),
MarkerSize = 3,
MarkerStroke = OxyColors.White,
MarkerStrokeThickness = 1.5,
MarkerType = markerIterator.GetMarker(i++),
Title = string.Format("{0} m/z - Charge {1}",
mz.ToString("F3"),
charge)
};
double abundance = 0;
MSFeatureLight bestFeature = null;
foreach (var msFeature in msFeatures)
{
if (abundance < msFeature.Abundance)
{
bestFeature = msFeature;
abundance = msFeature.Abundance;
}
foreach (var msms in msFeature.MSnSpectra)
{
var peptideSequence = "";
if (msms.Peptides.Count > 0)
{
peptideSequence = msms.Peptides[0].Sequence;
}
var msmsAnnotation = new LineAnnotation
{
Type = LineAnnotationType.Vertical,
X = msms.Scan,
Y = msFeature.Abundance,
StrokeThickness = 2,
Color = m_colorIterator.GetColor(msFeature.ChargeState),
TextColor = m_colorIterator.GetColor(msFeature.ChargeState),
Text = string.Format("{2} - {0} m/z {1}",
msms.PrecursorMz.ToString("F3"),
peptideSequence,
msms.CollisionType)
};
Model.Annotations.Add(msmsAnnotation);
}
newSeries.Points.Add(new DataPoint(msFeature.Scan, msFeature.Abundance));
}
newSeries.Tag = charge;
if (bestFeature != null)
{
ScanAnnotationX = bestFeature.Scan;
SelectedCharge = charge;
}
Model.Series.Add(newSeries);
}
}
}
