private void CreateObservedIsotopicProfilePlot()
{
XYData xydata = new XYData();
if (Workflow.MassSpectrumXYData == null)
{
xydata.Xvalues = Workflow.MassSpectrumXYData == null ? new double[] { 400, 1500 } : Workflow.MassSpectrumXYData.Xvalues;
xydata.Yvalues = Workflow.MassSpectrumXYData == null ? new double[] { 0, 0 } : Workflow.MassSpectrumXYData.Yvalues;
}
else
{
xydata.Xvalues = Workflow.MassSpectrumXYData.Xvalues;
xydata.Yvalues = Workflow.MassSpectrumXYData.Yvalues;
xydata = xydata.TrimData(Workflow.Result.Target.MZ - 100, Workflow.Result.Target.MZ + 100);
}
if (Workflow.Result.IsotopicProfile != null)
{
MsGraphMaxY = Workflow.Result.IsotopicProfile.getMostIntensePeak().Height;
}
else
{
MsGraphMaxY = (float)xydata.getMaxY();
}
string msGraphTitle = Workflow.Result.Target.Code + "; m/z " +
Workflow.Result.Target.MZ.ToString("0.0000") + "; z=" +
Workflow.Result.Target.ChargeState;
PlotModel plotModel = new PlotModel(msGraphTitle);
plotModel.TitleFontSize = 11;
plotModel.Padding = new OxyThickness(0);
plotModel.PlotMargins = new OxyThickness(0);
plotModel.PlotAreaBorderThickness = 0;
var series = new OxyPlot.Series.LineSeries();
series.MarkerSize = 1;
series.Color = OxyColors.Black;
for (int i = 0; i < xydata.Xvalues.Length; i++)
{
series.Points.Add(new DataPoint(xydata.Xvalues[i], xydata.Yvalues[i]));
}
var xAxis = new LinearAxis(AxisPosition.Bottom, "m/z");
xAxis.Minimum = MsGraphMinX;
xAxis.Maximum = MsGraphMaxX;
var yAxis = new LinearAxis(AxisPosition.Left, "Intensity");
yAxis.Minimum = 0;
yAxis.AbsoluteMinimum = 0;
yAxis.Maximum = MsGraphMaxY + MsGraphMaxY * 0.05;
yAxis.StringFormat = "0.0E0";
//yAxis.Maximum = maxIntensity + (maxIntensity * .05);
//yAxis.AbsoluteMaximum = maxIntensity + (maxIntensity * .05);
yAxis.AxisChanged += OnYAxisChange;
xAxis.AxislineStyle = LineStyle.Solid;
xAxis.AxislineThickness = 1;
yAxis.AxislineStyle = LineStyle.Solid;
yAxis.AxislineThickness = 1;
plotModel.Series.Add(series);
plotModel.Axes.Add(xAxis);
plotModel.Axes.Add(yAxis);
ObservedIsoPlot = plotModel;
}
private void CreateChromatogramPlot()
{
var centerScan = Workflow.Result.Target.ScanLCTarget;
ChromGraphMinX = centerScan - ChromGraphXWindowWidth / 2;
ChromGraphMaxX = centerScan + ChromGraphXWindowWidth / 2;
XYData xydata = new XYData();
if (Workflow.ChromatogramXYData == null)
{
xydata.Xvalues = Workflow.ChromatogramXYData == null ? new double[] { 1, Run.MaxLCScan } : Workflow.ChromatogramXYData.Xvalues;
xydata.Yvalues = Workflow.ChromatogramXYData == null ? new double[] { 0, 0 } : Workflow.ChromatogramXYData.Yvalues;
}
else
{
xydata.Xvalues = Workflow.ChromatogramXYData.Xvalues;
xydata.Yvalues = Workflow.ChromatogramXYData.Yvalues;
}
string graphTitle = "TargetID=" + Workflow.Result.Target.ID + "; m/z " +
Workflow.Result.Target.MZ.ToString("0.0000") + "; z=" +
Workflow.Result.Target.ChargeState;
PlotModel plotModel = new PlotModel(graphTitle);
plotModel.TitleFontSize = 11;
plotModel.Padding = new OxyThickness(0);
plotModel.PlotMargins = new OxyThickness(0);
plotModel.PlotAreaBorderThickness = 0;
var series = new OxyPlot.Series.LineSeries();
series.MarkerSize = 1;
series.Color = OxyColors.Black;
for (int i = 0; i < xydata.Xvalues.Length; i++)
{
series.Points.Add(new DataPoint(xydata.Xvalues[i], xydata.Yvalues[i]));
}
var xAxis = new LinearAxis(AxisPosition.Bottom, "scan");
xAxis.Minimum = ChromGraphMinX;
xAxis.Maximum = ChromGraphMaxX;
var yAxis = new LinearAxis(AxisPosition.Left, "Intensity");
yAxis.Minimum = 0;
yAxis.AbsoluteMinimum = 0;
var maxY = xydata.getMaxY();
yAxis.Maximum = maxY + maxY * 0.05;
yAxis.AxisChanged += OnYAxisChange;
xAxis.AxislineStyle = LineStyle.Solid;
xAxis.AxislineThickness = 1;
yAxis.AxislineStyle = LineStyle.Solid;
yAxis.AxislineThickness = 1;
plotModel.Series.Add(series);
plotModel.Axes.Add(xAxis);
plotModel.Axes.Add(yAxis);
ChromatogramPlot = plotModel;
}
private void CreateMsPlotForScanByScanAnalysis(ScanSet scanSet)
{
XYData xydata = new XYData();
xydata.Xvalues = MassSpecXyData == null ? new double[] { 400, 1500 } : MassSpecXyData.Xvalues;
xydata.Yvalues = MassSpecXyData == null ? new double[] { 0, 0 } : MassSpecXyData.Yvalues;
string msGraphTitle = "Observed MS - Scan: " + scanSet;
MsGraphMaxY = (float)xydata.getMaxY(MsGraphMinX, MsGraphMaxX);
PlotModel plotModel = new PlotModel(msGraphTitle);
plotModel.TitleFontSize = 11;
plotModel.Padding = new OxyThickness(0);
plotModel.PlotMargins = new OxyThickness(0);
plotModel.PlotAreaBorderThickness = 0;
var series = new OxyPlot.Series.LineSeries();
series.MarkerSize = 1;
series.Color = OxyColors.Black;
for (int i = 0; i < xydata.Xvalues.Length; i++)
{
series.Points.Add(new DataPoint(xydata.Xvalues[i], xydata.Yvalues[i]));
}
var xAxis = new LinearAxis(AxisPosition.Bottom, "m/z");
xAxis.Minimum = MsGraphMinX;
xAxis.Maximum = MsGraphMaxX;
var yAxis = new LinearAxis(AxisPosition.Left, "Intensity");
yAxis.Minimum = 0;
yAxis.AbsoluteMinimum = 0;
yAxis.Maximum = MsGraphMaxY + MsGraphMaxY * 0.05;
//yAxis.Maximum = maxIntensity + (maxIntensity * .05);
//yAxis.AbsoluteMaximum = maxIntensity + (maxIntensity * .05);
yAxis.AxisChanged += OnYAxisChange;
yAxis.StringFormat = "0.0E0";
xAxis.AxislineStyle = LineStyle.Solid;
xAxis.AxislineThickness = 1;
yAxis.AxislineStyle = LineStyle.Solid;
yAxis.AxislineThickness = 1;
plotModel.Series.Add(series);
plotModel.Axes.Add(xAxis);
plotModel.Axes.Add(yAxis);
ObservedIsoPlot = plotModel;
}
private void GetMassSpectrumForCurrentResult()
{
if (ObservedIsoPlot==null)
{
ObservedIsoPlot= CreateObservedIsoPlot();
}
XYData xydata = new XYData();
if (CurrentResultInfo.MassSpectrumXYData == null)
{
xydata.Xvalues = CurrentResultInfo.MassSpectrumXYData == null ? new double[] { 400, 1500 } : CurrentResultInfo.MassSpectrumXYData.Xvalues;
xydata.Yvalues = CurrentResultInfo.MassSpectrumXYData == null ? new double[] { 0, 0 } : CurrentResultInfo.MassSpectrumXYData.Yvalues;
}
else
{
xydata.Xvalues = CurrentResultInfo.MassSpectrumXYData.Xvalues;
xydata.Yvalues = CurrentResultInfo.MassSpectrumXYData.Yvalues;
xydata = xydata.TrimData(CurrentResultInfo.Result.Target.MZ - 2, CurrentResultInfo.Result.Target.MZ + 8);
}
double msGraphMaxY;
if (CurrentResultInfo.Result.IsotopicProfile != null)
{
msGraphMaxY = CurrentResultInfo.Result.IsotopicProfile.getMostIntensePeak().Height;
}
else
{
msGraphMaxY = (float)xydata.getMaxY();
}
string msGraphTitle = "TargetID= " + CurrentResultInfo.Result.Target.ID + "; m/z " + CurrentResultInfo.Result.Target.MZ.ToString("0.0000") + "; z=" +
CurrentResultInfo.Result.Target.ChargeState + "; Scan= " + CurrentResultInfo.Result.ScanSet??"[No scan selected]";
ObservedIsoPlot.Series.Clear();
var series = new OxyPlot.Series.LineSeries();
series.MarkerSize = 1;
series.Color = OxyColors.Black;
for (int i = 0; i < xydata.Xvalues.Length; i++)
{
series.Points.Add(new DataPoint(xydata.Xvalues[i], xydata.Yvalues[i]));
}
ObservedIsoPlot.Axes[1].Maximum = msGraphMaxY + msGraphMaxY * 0.05;
ObservedIsoPlot.Series.Add(series);
}