// Using a DependencyProperty as the backing store for MassMzImage. This enables animation, styling, binding, etc...
private void CreatePlots()
{
if (AlignmentData == null || AlignmentData.AlignmentData == null)
{
return;
}
var alignmentData = AlignmentData.AlignmentData;
var heatmap = HeatmapFactory.CreateAlignedHeatmap(alignmentData.HeatScores, alignmentData.BaselineIsAmtDB);
var feature = ScatterPlotFactory.CreateFeatureMassScatterPlot(AlignmentData.AligneeFeatures);
var netHistogram = HistogramFactory.CreateHistogram(alignmentData.NetErrorHistogram, "NET Error", "NET Error");
var massHistogram = HistogramFactory.CreateHistogram(alignmentData.NetErrorHistogram, "Mass Error", "Mass Error (ppm)");
var residuals = alignmentData.ResidualData;
var netResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Net, residuals.LinearCustomNet,
residuals.LinearNet, "NET Residuals", "Scans", "NET");
var massMzResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Mz, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "m/z", "Mass Errors");
var massScanResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Net, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "Scan", "Mass Errors");
NetScanImage = ImageConverter.ConvertImage(PlotImageUtility.CreateImage(netResidual));
MassHistogram = ImageConverter.ConvertImage(PlotImageUtility.CreateImage(massHistogram));
NetHistogram = ImageConverter.ConvertImage(PlotImageUtility.CreateImage(netHistogram));
HeatmapImage = ImageConverter.ConvertImage(PlotImageUtility.CreateImage(heatmap));
MassMzImage = ImageConverter.ConvertImage(PlotImageUtility.CreateImage(massMzResidual));
MassScanImage = ImageConverter.ConvertImage(PlotImageUtility.CreateImage(massScanResidual));
FeaturePlotImage = ImageConverter.ConvertImage(PlotImageUtility.CreateImage(feature));
}
public AlignmentPlotCreator(AlignmentData alignment)
{
var residuals = alignment.ResidualData;
Heatmap = HeatmapFactory.CreateAlignedHeatmap(alignment.HeatScores, alignment.BaselineIsAmtDB);
NetResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Net, residuals.LinearCustomNet,
residuals.LinearNet, "NET Residuals", "Scans", "NET");
MassHistogram = HistogramFactory.CreateHistogram(alignment.MassErrorHistogram, "Mass Error", "Mass Error (ppm)");
NetHistogram = HistogramFactory.CreateHistogram(alignment.NetErrorHistogram, "NET Error", "NET Error");
MassMzResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Mz, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "m/z", "Mass Errors");
MassScanResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Net, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "Scan", "Mass Errors");
}
/// <summary>
/// Creates alignment plots for the HTML output.
/// </summary>
public void CreateAlignmentPlots(FeaturesAlignedEventArgs e)
{
var name = e.AligneeDatasetInformation.DatasetName;
var alignmentData = e.AlignmentData;
if (alignmentData == null)
{
return;
}
var directory = Path.Combine(Config.AnalysisPath, PlotPath, name);
var heatmap = HeatmapFactory.CreateAlignedHeatmap(alignmentData.HeatScores, alignmentData.BaselineIsAmtDB);
var feature = ScatterPlotFactory.CreateFeatureMassScatterPlot(e.AligneeFeatures);
var netHistogram = HistogramFactory.CreateHistogram(alignmentData.NetErrorHistogram, "NET Error", "NET Error");
var massHistogram = HistogramFactory.CreateHistogram(alignmentData.MassErrorHistogram, "Mass Error", "Mass Error (ppm)");
var residuals = alignmentData.ResidualData;
var netResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Net, residuals.LinearCustomNet,
residuals.LinearNet, "NET Residuals", "Scans", "NET");
var massMzResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Mz, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "m/z", "Mass Errors");
var massScanResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Net, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "Scan", "Mass Errors");
var report = Config.Report;
report.PushLargeText(string.Format("Alignee Statistics - {0}", name));
report.PushStartTable();
// Features
report.PushStartTableRow();
report.PushTextHeader("Features");
report.PushEndTableRow();
report.PushStartTableRow();
Config.Report.PushImageColumn(directory + "_features.png", WIDTH, HEIGHT);
Config.Report.PushImageColumn(directory + "_heatmap.png", WIDTH, HEIGHT);
PlotImageUtility.SaveImage(feature, directory + "_features.png");
PlotImageUtility.SaveImage(heatmap, directory + "_heatmap.png");
report.PushEndTableRow();
// Histograms
report.PushStartTableRow();
report.PushTextHeader("Histograms");
report.PushEndTableRow();
report.PushStartTableRow();
Config.Report.PushImageColumn(directory + "_netHistogram.png");
Config.Report.PushImageColumn(directory + "_massHistogram.png");
PlotImageUtility.SaveImage(netHistogram, directory + "_netHistogram.png");
PlotImageUtility.SaveImage(massHistogram, directory + "_massHistogram.png");
report.PushEndTableRow();
// Residuals
report.PushStartTableRow();
report.PushTextHeader("Histograms");
report.PushEndTableRow();
report.PushStartTableRow();
Config.Report.PushImageColumn(directory + "_netResidual.png");
Config.Report.PushImageColumn(directory + "_massMzResidual.png");
Config.Report.PushImageColumn(directory + "_massScanResidual.png");
PlotImageUtility.SaveImage(netResidual, directory + "_netResidual.png");
PlotImageUtility.SaveImage(massMzResidual, directory + "_massMzResidual.png");
PlotImageUtility.SaveImage(massScanResidual, directory + "_massScanResidual.png");
report.PushEndTableRow();
report.PushEndTable();
}
private static void TestNow(string relativeBaselinePath, string relativeAligneePath, string relativeOutput, string name)
{
string baselinePath = GetPath(relativeBaselinePath);
var aligneePath = GetPath(relativeAligneePath);
var aligner = new LcmsWarpFeatureAligner();
var rawBaselineData = File.ReadAllLines(baselinePath);
var rawFeaturesData = File.ReadAllLines(aligneePath);
var outputPath = GetOutputPath(relativeOutput);
var delimiter = new[] { TextDelimiter };
if (!Directory.Exists(outputPath))
{
Directory.CreateDirectory(outputPath);
}
var baseline = (from line in rawBaselineData
where line != ""
select line.Split(delimiter, StringSplitOptions.RemoveEmptyEntries)
into parsed
select new UMCLight
{
Net = Convert.ToDouble(parsed[0]),
ChargeState = Convert.ToInt32(parsed[1]),
Mz = Convert.ToDouble(parsed[2]),
Scan = Convert.ToInt32(parsed[3]),
MassMonoisotopic = Convert.ToDouble(parsed[4]),
MassMonoisotopicAligned = Convert.ToDouble(parsed[5]),
Id = Convert.ToInt32(parsed[6]),
ScanStart = Convert.ToInt32(parsed[7]),
ScanEnd = Convert.ToInt32(parsed[8]),
ScanAligned = Convert.ToInt32(parsed[9])
}).ToList();
var features = (from line in rawFeaturesData
where line != ""
select line.Split(delimiter, StringSplitOptions.RemoveEmptyEntries)
into parsed
select new UMCLight
{
Net = Convert.ToDouble(parsed[0]),
ChargeState = Convert.ToInt32(parsed[1]),
Mz = Convert.ToDouble(parsed[2]),
Scan = Convert.ToInt32(parsed[3]),
MassMonoisotopic = Convert.ToDouble(parsed[4]),
MassMonoisotopicAligned = Convert.ToDouble(parsed[5]),
Id = Convert.ToInt32(parsed[6]),
ScanStart = Convert.ToInt32(parsed[7]),
ScanEnd = Convert.ToInt32(parsed[8]),
ScanAligned = Convert.ToInt32(parsed[9])
}).ToList();
var maxd = features.Max(x => x.Net);
var mind = features.Min(x => x.Net);
if (maxd - mind < double.Epsilon)
{
throw new Exception("There is something wrong with the features NET values");
}
aligner.Options.AlignType = AlignmentType.NET_MASS_WARP;
var outputData = aligner.Align(baseline, features);
var residuals = outputData.ResidualData;
using (var writer = new StreamWriter(@"E:\MultiAlignTest\Results\heat-scores-old.txt"))
{
foreach (var oovarscore in outputData.heatScores)
{
writer.WriteLine(oovarscore);
}
}
var heatmap = HeatmapFactory.CreateAlignedHeatmap(outputData.heatScores);
var netHistogram = HistogramFactory.CreateHistogram(outputData.netErrorHistogram, "NET Error Histogram", "NET Error");
var massHistogram = HistogramFactory.CreateHistogram(outputData.massErrorHistogram, "Mass Error Histogram", "Mass Error (ppm)");
var netResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Scan, residuals.LinearCustomNet,
residuals.LinearNet, "NET Residuals", "Scans", "NET");
var massMzResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Mz, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "m/z", "Mass Errors");
var massScanResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Scan, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "Scan", "Mass Errors");
var directory = Path.Combine(outputPath, name);
var encoder = new SvgEncoder();
PlotImageUtility.SaveImage(heatmap, directory + "_heatmap.svg", encoder);
PlotImageUtility.SaveImage(netResidual, directory + "_netResidual.svg", encoder);
PlotImageUtility.SaveImage(massMzResidual, directory + "_massMzResidual.svg", encoder);
PlotImageUtility.SaveImage(massScanResidual, directory + "_massScanResidual.svg", encoder);
//PlotImageUtility.SaveImage(netHistogram, directory + "_netHistogram.svg", encoder);
PlotImageUtility.SaveImage(massHistogram, directory + "_massHistogram.svg", encoder);
}
public void TestLcmsWarpPort(string relativeBaselinePath, string relativeAligneePath, string relativeOutput, string name)
{
var baselinePath = GetPath(relativeBaselinePath);
var aligneePath = GetPath(relativeAligneePath);
var options = new LcmsWarpAlignmentOptions
{
AlignType = LcmsWarpAlignmentType.NET_MASS_WARP,
CalibrationType = LcmsWarpCalibrationType.Both
};
var aligner = new LcmsWarpFeatureAligner(options);
var rawBaselineData = File.ReadAllLines(baselinePath);
var rawFeaturesData = File.ReadAllLines(aligneePath);
var outputPath = GetOutputPath(relativeOutput);
var delimiter = new[] { TextDelimiter };
if (!Directory.Exists(outputPath))
{
Directory.CreateDirectory(outputPath);
}
var baseline = (from line in rawBaselineData
where line != ""
select line.Split(delimiter, StringSplitOptions.RemoveEmptyEntries)
into parsed
select new UMCLight
{
Net = Convert.ToDouble(parsed[0]),
ChargeState = Convert.ToInt32(parsed[1]),
Mz = Convert.ToDouble(parsed[2]),
Scan = Convert.ToInt32(parsed[3]),
MassMonoisotopic = Convert.ToDouble(parsed[4]),
MassMonoisotopicAligned = Convert.ToDouble(parsed[5]),
Id = Convert.ToInt32(parsed[6]),
ScanStart = Convert.ToInt32(parsed[7]),
ScanEnd = Convert.ToInt32(parsed[8]),
ScanAligned = Convert.ToInt32(parsed[9])
}).ToList();
var features = (from line in rawFeaturesData
where line != ""
select line.Split(delimiter, StringSplitOptions.RemoveEmptyEntries)
into parsed
select new UMCLight
{
Net = Convert.ToDouble(parsed[0]),
ChargeState = Convert.ToInt32(parsed[1]),
Mz = Convert.ToDouble(parsed[2]),
Scan = Convert.ToInt32(parsed[3]),
MassMonoisotopic = Convert.ToDouble(parsed[4]),
MassMonoisotopicAligned = Convert.ToDouble(parsed[5]),
Id = Convert.ToInt32(parsed[6]),
ScanStart = Convert.ToInt32(parsed[7]),
ScanEnd = Convert.ToInt32(parsed[8]),
ScanAligned = Convert.ToInt32(parsed[9])
}).ToList();
var outputData = aligner.Align(baseline, features);
var residuals = outputData.ResidualData;
var heatmap = HeatmapFactory.CreateAlignedHeatmap(outputData.HeatScores, false);
var netHistogram = HistogramFactory.CreateHistogram(outputData.NetErrorHistogram, "NET Error", "NET Error");
var massHistogram = HistogramFactory.CreateHistogram(outputData.MassErrorHistogram, "Mass Error", "Mass Error (ppm)");
var netResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Net, residuals.LinearCustomNet,
residuals.LinearNet, "NET Residuals", "Scans", "NET");
var massMzResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Mz, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "m/z", "Mass Errors");
var massScanResidual = ScatterPlotFactory.CreateResidualPlot(residuals.Net, residuals.MzMassError,
residuals.MzMassErrorCorrected, "Mass Residuals", "Scan", "Mass Errors");
var directory = Path.Combine(outputPath, name);
var encoder = new SvgEncoder();
PlotImageUtility.SaveImage(heatmap, directory + "_heatmap.svg", encoder);
PlotImageUtility.SaveImage(netResidual, directory + "_netResidual.svg", encoder);
PlotImageUtility.SaveImage(massMzResidual, directory + "_massMzResidual.svg", encoder);
PlotImageUtility.SaveImage(massScanResidual, directory + "_massScanResidual.svg", encoder);
PlotImageUtility.SaveImage(netHistogram, directory + "_netHistogram.svg", encoder);
PlotImageUtility.SaveImage(massHistogram, directory + "_massHistogram.svg", encoder);
}