/// <summary>
/// Computes errors for mass and retention time given a set of linked and matched features.
/// </summary>
public Tuple <AlignmentMeasurement <double>, AlignmentMeasurement <double> > MeasureErrors(IEnumerable <SpectralAnchorPointMatch> matches)
{
var netError = new AlignmentMeasurement <double>();
var massError = new AlignmentMeasurement <double>();
var errors = new Tuple <AlignmentMeasurement <double>, AlignmentMeasurement <double> >
(netError, massError);
foreach (var match in matches)
{
var x = match.AnchorPointX;
var y = match.AnchorPointY;
var featureX = x.Spectrum.ParentFeature;
var featureY = y.Spectrum.ParentFeature;
if (featureX == null || featureY == null)
{
continue;
}
var umcX = featureX.ParentFeature;
var umcY = featureY.ParentFeature;
netError.PreAlignment.Add(umcX.Net - umcY.Net);
netError.PostAlignment.Add(umcX.Net - umcY.NetAligned);
massError.PreAlignment.Add(FeatureLight.ComputeMassPPMDifference(umcX.MassMonoisotopic, umcY.MassMonoisotopic));
massError.PostAlignment.Add(FeatureLight.ComputeMassPPMDifference(umcX.MassMonoisotopic, umcY.MassMonoisotopicAligned));
}
return(errors);
}
/// <summary>
/// Constructor
/// </summary>
public SpectralAnalysis()
{
MassData = new AlignmentMeasurement <double>();
NetData = new AlignmentMeasurement <double>();
Matches = new List <SpectralAnchorPointMatch>();
Options = new SpectralOptions();
DatasetNames = new List <string>();
}
