internal static CrossSectionWorkflowResult CreateResultFromAssociationHypothesis(CrossSectionSearchParameters parameters, AssociationHypothesis optimalHypothesis, IImsTarget target, IEnumerable<VoltageGroup> allVoltageGroups, IEnumerable<ObservedPeak> allPeaks, string datasetPath, string analysisPath, string sampleCollectionDate, double viperCompatibleMass = 0)
{
// Initialize the result struct.
AssociationHypothesisInfo associationHypothesisInfo = new AssociationHypothesisInfo(optimalHypothesis.ProbabilityOfDataGivenHypothesis, optimalHypothesis.ProbabilityOfHypothesisGivenData);
double averageVoltageGroupScore = VoltageGroupScoring.ComputeAverageVoltageGroupStabilityScore(allVoltageGroups);
IEnumerable<PeakScores> allFeatureStatistics = allPeaks.Select(x => x.Statistics);
PeakScores averageObservedPeakStatistics = FeatureScoreUtilities.AverageFeatureStatistics(allFeatureStatistics);
IEnumerable<IsomerTrack> tracks = optimalHypothesis.Tracks.ToList();
// Find the conformer with the closest m/z
IsomerTrack trackWithBestMz = tracks.OrderBy(x => Math.Abs(Metrics.DaltonToPpm(x.AverageMzInDalton - target.MassWithAdduct, target.MassWithAdduct))).First();
double bestMzInPpm = Metrics.DaltonToPpm(trackWithBestMz.AverageMzInDalton - target.MassWithAdduct, target.MassWithAdduct);
IList<IdentifiedIsomerInfo> isomersInfo = tracks.Select(x => x.ExportIdentifiedIsomerInfo(viperCompatibleMass, allVoltageGroups.Count() - parameters.MaxOutliers, parameters.MinR2, target, bestMzInPpm)).ToList();
AnalysisStatus finalStatus = TrackToHypothesisConclusionLogic(isomersInfo.Select(info => info.AnalysisStatus));
CrossSectionWorkflowResult informedResult = new CrossSectionWorkflowResult(
datasetPath,
target,
finalStatus,
associationHypothesisInfo,
isomersInfo,
averageObservedPeakStatistics,
averageVoltageGroupScore,
analysisPath,
sampleCollectionDate
);
return informedResult;
}
/// Initializes a new instance of the <see cref="CrossSectionWorkflowResult"/> class.
/// Constructor for no isomer result.
public CrossSectionWorkflowResult(
string datasetPath,
IImsTarget target,
AnalysisStatus analysisStatus,
AssociationHypothesisInfo associationHypothesisInfo,
PeakScores averageObservedPeakStatistics,
double averageVoltageGroupStability,
string analysisDirectory, string dateTime)
: this(datasetPath,
target,
analysisStatus,
associationHypothesisInfo,
new List<IdentifiedIsomerInfo>(),
averageObservedPeakStatistics,
averageVoltageGroupStability,
analysisDirectory,
dateTime)
{
}
/// <summary>
/// Initializes a new instance of the <see cref="CrossSectionWorkflowResult"/> class.
/// Multiple isomer result constructor
/// </summary>
/// <param name="datasetName">
/// The dataset name.
/// </param>
/// <param name="target">
/// The target.
/// </param>
/// <param name="analysisStatus">
/// The analysis status.
/// </param>
/// <param name="associationHypothesisInfo">
/// The analysis scores holder.
/// </param>
/// <param name="isomerResults">
/// The isomer results.
/// </param>
/// <param name="averageObservedPeakStatistics"></param>
/// <param name="averageVoltageGroupStability"></param>
/// <param name="datasetPath"></param>
/// <param name="analysisDirectory"></param>
/// <param name="dateTime"></param>
public CrossSectionWorkflowResult(
string datasetPath,
IImsTarget target,
AnalysisStatus analysisStatus,
AssociationHypothesisInfo associationHypothesisInfo,
IList<IdentifiedIsomerInfo> isomerResults,
PeakScores averageObservedPeakStatistics,
double averageVoltageGroupStability,
string analysisDirectory,
string dateTime)
{
this.Target = target;
this.AnalysisStatus = analysisStatus;
this.AssociationHypothesisInfo = associationHypothesisInfo;
this.isomerResults = isomerResults;
this.AverageObservedPeakStatistics = averageObservedPeakStatistics;
this.AverageVoltageGroupStability = averageVoltageGroupStability;
this.AnalysisDirectory = analysisDirectory;
this.DateTime = dateTime;
this.DatasetPath = datasetPath;
this.DatasetName = Path.GetFileNameWithoutExtension(datasetPath);
this.DateTime = dateTime;
}
