/// <summary>
/// Loads MS Features from a CSV file or existing database.
/// </summary>
/// <returns></returns>
public static List <MSFeatureLight> LoadMsFeatureData(string path, DeconToolsIsosFilterOptions isosFilterOptions)
{
var msFeatures = new List <MSFeatureLight>();
var extension = Path.GetExtension(path);
if (extension == null)
{
return(msFeatures);
}
extension = extension.ToUpper();
switch (extension)
{
case ".PEK":
throw new NotImplementedException("Support for .PEK files is not available at this time");
// var pekReader = new PEKFileReader();
// var pekMsFeatures = pekReader.ReadFile(path);
// msFeatures.AddRange(pekMsFeatures);
// UpdateStatus("Loaded features from the PEK file.");
break;
default:
var reader = new MsFeatureLightFileReader {
Delimiter = ','
};
reader.IsosFilteroptions = isosFilterOptions;
var newMsFeatures = reader.ReadFile(path);
msFeatures.AddRange(newMsFeatures);
UpdateStatus("Loaded features from the CSV files.");
break;
}
return(msFeatures);
}
public DeconToolsIsosFilterOptions GetIsosFilterOptions()
{
var isosFilterOptions = new DeconToolsIsosFilterOptions();
if (UseIsotopicFitFilter)
{
isosFilterOptions.MaximumIsotopicFit = MaximumIsotopicFit;
}
if (UseAbundanceFilter)
{
isosFilterOptions.AbundanceMinimum = MinimumAbundance;
isosFilterOptions.AbundanceMaximum = MaximumAbundance;
}
if (UseLCScanFilter)
{
isosFilterOptions.LCScanStart = MinimumLCScan;
isosFilterOptions.LCScanEnd = MaximumLCScan;
}
if (UseMaximumDataCountFilter)
{
isosFilterOptions.MaximumDataPoints = MaximumPointsToLoad;
}
return(isosFilterOptions);
}
public void TestMsFeatureScatterPlot(string path1, string path2, string pngPath)
{
// Convert relative paths to absolute paths
path1 = GetPath(path1);
path2 = GetPath(path2);
pngPath = GetPath(pngPath);
var fiOutput = new FileInfo(pngPath);
var didirectory = fiOutput.Directory;
if (didirectory == null)
{
throw new DirectoryNotFoundException(pngPath);
}
if (!didirectory.Exists)
{
didirectory.Create();
}
var aligner = new LcmsWarpFeatureAligner(new LcmsWarpAlignmentOptions());
var isosFilterOptions = new DeconToolsIsosFilterOptions();
var baselineMs = UmcLoaderFactory.LoadMsFeatureData(path1, isosFilterOptions);
var aligneeMs = UmcLoaderFactory.LoadMsFeatureData(path2, isosFilterOptions);
var finder = FeatureFinderFactory.CreateFeatureFinder(FeatureFinderType.TreeBased);
var tolerances = new FeatureTolerances
{
FragmentationWindowSize = .5,
Mass = 13,
DriftTime = .3,
Net = .01
};
var options = new LcmsFeatureFindingOptions(tolerances);
options.MaximumNetRange = .002;
var baseline = finder.FindFeatures(baselineMs, options, null);
var alignee = finder.FindFeatures(aligneeMs, options, null);
var alignmentResults = aligner.Align(baseline, alignee);
var plotModel1 = new PlotModel
{
Subtitle = "Interpolated, cartesian axes",
Title = "HeatMapSeries"
};
var palette = OxyPalettes.Hot(200);
var linearColorAxis1 = new LinearColorAxis
{
InvalidNumberColor = OxyColors.Gray,
Position = AxisPosition.Right,
Palette = palette
};
plotModel1.Axes.Add(linearColorAxis1);
// linearColorAxis1.
var linearAxis1 = new LinearAxis {
Position = AxisPosition.Bottom
};
plotModel1.Axes.Add(linearAxis1);
var linearAxis2 = new LinearAxis();
plotModel1.Axes.Add(linearAxis2);
var heatMapSeries1 = new HeatMapSeries
{
X0 = 0,
X1 = 1,
Y0 = 0,
Y1 = 1,
FontSize = .2
};
var scores = alignmentResults.HeatScores;
var width = scores.GetLength(0);
var height = scores.GetLength(1);
heatMapSeries1.Data = new double[width, height];
var seriesData = heatMapSeries1.Data;
for (var i = 0; i < width; i++)
{
for (var j = 0; j < height; j++)
{
seriesData[i, j] = Convert.ToDouble(scores[i, j]);
}
}
plotModel1.Series.Add(heatMapSeries1);
var svg = new SvgExporter();
var svgString = svg.ExportToString(plotModel1);
var xml = new XmlDocument();
xml.LoadXml(svgString);
var x = SvgDocument.Open(xml); // Svg.SvgDocument();
var bmp = x.Draw();
bmp.Save(pngPath);
var heatmap = HeatmapFactory.CreateAlignedHeatmap(alignmentResults.HeatScores, false);
var netHistogram = HistogramFactory.CreateHistogram(alignmentResults.NetErrorHistogram, "NET Error", "NET Error");
var massHistogram = HistogramFactory.CreateHistogram(alignmentResults.MassErrorHistogram, "Mass Error", "Mass Error (ppm)");
var baseName = Path.Combine(didirectory.FullName, Path.GetFileNameWithoutExtension(fiOutput.Name));
var encoder = new SvgEncoder();
PlotImageUtility.SaveImage(heatmap, baseName + "_heatmap.svg", encoder);
PlotImageUtility.SaveImage(netHistogram, baseName + "_netHistogram.svg", encoder);
PlotImageUtility.SaveImage(massHistogram, baseName + "_massHistogram.svg", encoder);
}
public void TestLcmsWarpAlignment(string path1, string path2, string svgPath)
{
// Convert relative paths to absolute paths
path1 = GetPath(path1);
path2 = GetPath(path2);
svgPath = GetPath(HEATMAP_RESULTS_FOLDER_BASE + svgPath);
var aligner = new LcmsWarpFeatureAligner(new LcmsWarpAlignmentOptions());
var isosFilterOptions = new DeconToolsIsosFilterOptions();
var baselineMs = UmcLoaderFactory.LoadMsFeatureData(path1, isosFilterOptions);
var aligneeMs = UmcLoaderFactory.LoadMsFeatureData(path2, isosFilterOptions);
var finder = FeatureFinderFactory.CreateFeatureFinder(FeatureFinderType.TreeBased);
var tolerances = new FeatureTolerances
{
FragmentationWindowSize = .5,
Mass = 13,
DriftTime = .3,
Net = .01
};
var options = new LcmsFeatureFindingOptions(tolerances)
{
MaximumNetRange = .002
};
var baseline = finder.FindFeatures(baselineMs, options, null);
var alignee = finder.FindFeatures(aligneeMs, options, null);
var data = aligner.Align(baseline, alignee);
var plotModel1 = new PlotModel
{
Subtitle = "Interpolated, cartesian axes",
Title = "HeatMapSeries"
};
var palette = OxyPalettes.Hot(200);
var linearColorAxis1 = new LinearColorAxis
{
InvalidNumberColor = OxyColors.Gray,
Position = AxisPosition.Right,
Palette = palette
};
plotModel1.Axes.Add(linearColorAxis1);
// linearColorAxis1.
var linearAxis1 = new LinearAxis {
Position = AxisPosition.Bottom
};
plotModel1.Axes.Add(linearAxis1);
var linearAxis2 = new LinearAxis();
plotModel1.Axes.Add(linearAxis2);
var heatMapSeries1 = new HeatMapSeries
{
X0 = 0,
X1 = 1,
Y0 = 0,
Y1 = 1,
FontSize = .2
};
var scores = data.HeatScores;
var width = scores.GetLength(0);
var height = scores.GetLength(1);
heatMapSeries1.Data = new double[width, height];
for (var i = 0; i < width; i++)
{
for (var j = 0; j < height; j++)
{
heatMapSeries1.Data[i, j] = Convert.ToDouble(scores[i, j]);
}
}
plotModel1.Series.Add(heatMapSeries1);
var svg = new SvgExporter();
var svgString = svg.ExportToString(plotModel1);
using (var writer = File.CreateText(svgPath + ".svg"))
{
writer.Write(svgString);
}
}