public static ExperimentPresetViewModel Create(ExperimentPresets preset)
{
ExperimentPresetViewModel model = null;
switch (preset)
{
case ExperimentPresets.LipidsPositive:
model = new ExperimentPresetViewModel("Small Molecules Positive Mode (Lipids, Metabolites)",
2000,
300,
false,
InstrumentPresetFactory.Create(InstrumentPresets.LtqOrbitrap));
break;
case ExperimentPresets.LipidsNegative:
model = new ExperimentPresetViewModel("Small Molecules Negative Mode (Lipids, Metabolites)",
2000,
200,
false,
InstrumentPresetFactory.Create(InstrumentPresets.LtqOrbitrap));
break;
case ExperimentPresets.Peptides:
model = new ExperimentPresetViewModel("Bottom Up Proteomics (Peptides)",
10000,
200,
false,
InstrumentPresetFactory.Create(InstrumentPresets.LtqOrbitrap));
break;
}
return(model);
}
public void TestClustering(
string directory,
string outputPath,
FeatureAlignmentType alignmentType,
LcmsFeatureClusteringAlgorithmType clusterType)
{
var matchPath = string.Format("{0}.txt", outputPath);
var errorPath = string.Format("{0}-errors.txt", outputPath);
// Loads the supported MultiAlign types
var supportedTypes = DatasetLoader.SupportedFileTypes;
var extensions = new List <string>();
supportedTypes.ForEach(x => extensions.Add("*" + x.Extension));
// Find our datasets
var datasetLoader = new DatasetLoader();
var datasets = datasetLoader.GetValidDatasets(directory, extensions, SearchOption.TopDirectoryOnly);
// Setup our alignment options
var alignmentOptions = new AlignmentOptions();
var spectralOptions = new SpectralOptions
{
ComparerType = SpectralComparison.CosineDotProduct,
Fdr = .01,
IdScore = 1e-09,
MzBinSize = .5,
MzTolerance = .5,
NetTolerance = .1,
RequiredPeakCount = 32,
SimilarityCutoff = .75,
TopIonPercent = .8
};
// Options setup
var instrumentOptions = InstrumentPresetFactory.Create(InstrumentPresets.LtqOrbitrap);
var featureTolerances = new FeatureTolerances
{
Mass = instrumentOptions.Mass + 6,
Net = instrumentOptions.NetTolerance,
DriftTime = instrumentOptions.DriftTimeTolerance
};
var featureFindingOptions = new LcmsFeatureFindingOptions(featureTolerances)
{
MaximumNetRange = .002,
MaximumScanRange = 50
};
// Create our algorithms
var finder = FeatureFinderFactory.CreateFeatureFinder(FeatureFinderType.TreeBased);
var aligner = FeatureAlignerFactory.CreateDatasetAligner(alignmentType,
alignmentOptions.LCMSWarpOptions,
spectralOptions);
var clusterer = ClusterFactory.Create(clusterType);
clusterer.Parameters = new FeatureClusterParameters <UMCLight>
{
Tolerances = featureTolerances
};
RegisterProgressNotifier(aligner);
RegisterProgressNotifier(finder);
RegisterProgressNotifier(clusterer);
var lcmsFilters = new LcmsFeatureFilteringOptions
{
FeatureLengthRangeScans = new FilterRange(50, 300)
};
var msFilterOptions = new MsFeatureFilteringOptions
{
MinimumIntensity = 5000,
ChargeRange = new FilterRange(1, 6),
ShouldUseChargeFilter = true,
ShouldUseDeisotopingFilter = true,
ShouldUseIntensityFilter = true
};
for (var i = 0; i < 1; i++)
{
var aligneeDatasets = datasets.Where((t, j) => j != i).ToList();
PerformMultiAlignAnalysis(datasets[0],
aligneeDatasets,
featureFindingOptions,
msFilterOptions,
lcmsFilters,
spectralOptions,
finder,
aligner,
clusterer,
matchPath,
errorPath);
}
}
public void TestPeptideBands(string directory,
string matchPath)
{
// Loads the supported MultiAlign types
var supportedTypes = DatasetLoader.SupportedFileTypes;
var extensions = new List <string>();
supportedTypes.ForEach(x => extensions.Add("*" + x.Extension));
// Find our datasets
var datasetLoader = new DatasetLoader();
var datasets = datasetLoader.GetValidDatasets(directory, extensions, SearchOption.TopDirectoryOnly);
// Options setup
var instrumentOptions = InstrumentPresetFactory.Create(InstrumentPresets.LtqOrbitrap);
var featureTolerances = new FeatureTolerances
{
Mass = instrumentOptions.Mass,
Net = instrumentOptions.NetTolerance,
DriftTime = instrumentOptions.DriftTimeTolerance
};
var msFilterOptions = new MsFeatureFilteringOptions
{
MinimumIntensity = 5000,
ChargeRange = new FilterRange(1, 6),
ShouldUseChargeFilter = true,
ShouldUseDeisotopingFilter = true,
ShouldUseIntensityFilter = true
};
var featureFindingOptions = new LcmsFeatureFindingOptions(featureTolerances)
{
MaximumNetRange = .002,
MaximumScanRange = 50
};
var baselineDataset = datasets[0];
UpdateStatus("Loading baseline features.");
var msFeatures = UmcLoaderFactory.LoadMsFeatureData(baselineDataset.Features.Path);
msFeatures = LcmsFeatureFilters.FilterMsFeatures(msFeatures, msFilterOptions);
var finderFinder = FeatureFinderFactory.CreateFeatureFinder(FeatureFinderType.TreeBased);
var peptideOptions = new SpectralOptions
{
ComparerType = SpectralComparison.CosineDotProduct,
Fdr = .05,
IdScore = 1e-09,
MzBinSize = .5,
MzTolerance = .5,
NetTolerance = .1,
RequiredPeakCount = 32,
SimilarityCutoff = .75,
TopIonPercent = .8
};
var features = new List <MSFeatureLight>();
// Load the baseline reference set
using (var rawProviderX = RawLoaderFactory.CreateFileReader(baselineDataset.RawFile.Path))
{
rawProviderX.AddDataFile(baselineDataset.RawFile.Path, 0);
UpdateStatus("Creating Baseline LCMS Features.");
var baselineFeatures = finderFinder.FindFeatures(msFeatures,
featureFindingOptions,
rawProviderX);
LinkPeptidesToFeatures(baselineDataset.Sequence.Path,
baselineFeatures,
peptideOptions.Fdr,
peptideOptions.IdScore);
baselineFeatures.ForEach(x => features.AddRange(x.MsFeatures));
features = features.Where(x => x.HasMsMs()).ToList();
features = features.OrderBy(x => x.Mz).ToList();
var peptideList = new List <MSFeatureLight>();
foreach (var feature in features)
{
foreach (var spectrum in feature.MSnSpectra)
{
var peptideFound = false;
foreach (var peptide in spectrum.Peptides)
{
peptideList.Add(feature);
peptideFound = true;
break;
}
if (peptideFound)
{
break;
}
}
}
using (var writer = File.CreateText(matchPath))
{
writer.WriteLine("Charge\tpmz\tscan\tNET\t");
foreach (var feature in peptideList)
{
writer.WriteLine("{0}\t{1}\t{2}\t{3}\t", feature.ChargeState, feature.Mz, feature.Scan,
feature.Net);
}
}
}
}
public void GenerateClusterAlignmentStatistics(string relativeDatabasePath,
string relativeName,
string name,
FeatureAlignmentType alignmentType,
LcmsFeatureClusteringAlgorithmType clusterType)
{
var databasePath = GetPath(relativeDatabasePath);
var outputPath = GetOutputPath(relativeName);
if (!Directory.Exists(outputPath))
{
Directory.CreateDirectory(outputPath);
}
// Connect to the NHibernate database
var providers = DataAccessFactory.CreateDataAccessProviders(databasePath, false);
// Setup our alignment options
var alignmentOptions = new AlignmentOptions();
var spectralOptions = new SpectralOptions
{
ComparerType = SpectralComparison.CosineDotProduct,
Fdr = .01,
IdScore = 1e-09,
MzBinSize = .5,
MzTolerance = .5,
NetTolerance = .1,
RequiredPeakCount = 32,
SimilarityCutoff = .75,
TopIonPercent = .8
};
// Options setup
var instrumentOptions = InstrumentPresetFactory.Create(InstrumentPresets.LtqOrbitrap);
var featureTolerances = new FeatureTolerances
{
Mass = instrumentOptions.Mass + 6,
Net = instrumentOptions.NetTolerance,
DriftTime = instrumentOptions.DriftTimeTolerance
};
UpdateStatus("Retrieving all datasets for test.");
var datasets = providers.DatasetCache.FindAll();
// Create our algorithms
var aligner = FeatureAlignerFactory.CreateDatasetAligner(alignmentType,
alignmentOptions.LCMSWarpOptions,
spectralOptions);
var clusterer = ClusterFactory.Create(clusterType);
clusterer.Parameters = new FeatureClusterParameters <UMCLight>
{
Tolerances = featureTolerances
};
RegisterProgressNotifier(aligner);
RegisterProgressNotifier(clusterer);
for (var i = 0; i < datasets.Count - 1; i++)
{
var matchPath = string.Format("{0}-{1}-matches.txt", name, i);
var errorPath = string.Format("{0}-{1}-errors.txt", name, i);
matchPath = Path.Combine(outputPath, matchPath);
errorPath = Path.Combine(outputPath, errorPath);
var aligneeDataset = datasets[i + 1];
var baselineDataset = datasets[i];
// Load the baseline reference set
using (var rawProviderX = new InformedProteomicsReader())
{
rawProviderX.AddDataFile(baselineDataset.RawFile.Path, 0);
// Load the baseline reference set
using (var rawProviderY = new InformedProteomicsReader())
{
rawProviderY.AddDataFile(aligneeDataset.RawFile.Path, 0);
var baselineFeatures = RetrieveFeatures(baselineDataset.DatasetId, providers);
var aligneeFeatures = RetrieveFeatures(aligneeDataset.DatasetId, providers);
var providerX = new CachedFeatureSpectraProvider(rawProviderX, baselineFeatures);
var providerY = new CachedFeatureSpectraProvider(rawProviderY, aligneeFeatures);
AlignDatasets(baselineFeatures,
aligneeFeatures,
providerX,
providerY,
aligner,
clusterer,
matchPath,
errorPath);
}
}
}
}
public AnalysisOptionsViewModel(MultiAlignAnalysisOptions options)
{
m_options = options;
ClusteringAlgorithms = new ObservableCollection <LcmsFeatureClusteringAlgorithmType>();
AlignmentAlgorithms = new ObservableCollection <FeatureAlignmentType>();
FeatureFindingAlgorithms = new ObservableCollection <FeatureFinderType>();
UpdateOptions();
InstrumentPresets = new ObservableCollection <InstrumentPresetViewModel>();
ExperimentPresets = new ObservableCollection <ExperimentPresetViewModel>();
TimeOptions = new ObservableCollection <string>();
var presets = new Dictionary <string, bool>();
foreach (var preset in ExperimentPresetFactory.Create())
{
ExperimentPresets.Add(preset);
if (!presets.ContainsKey(preset.InstrumentPreset.Name))
{
presets.Add(preset.InstrumentPreset.Name, false);
InstrumentPresets.Add(preset.InstrumentPreset);
}
}
foreach (var preset in InstrumentPresetFactory.Create())
{
if (!presets.ContainsKey(preset.Name))
{
InstrumentPresets.Add(preset);
}
}
TimeOptions.Add("Minutes");
TimeOptions.Add("Scans");
SelectedPreset = InstrumentPresets[0];
SelectedExperimentPreset = ExperimentPresets[0];
TreatAsTimeOrScan = TimeOptions[0];
m_saveDialog = new SaveFileDialog();
m_dialog = new OpenFileDialog
{
Filter = Resources.MultiAlignParameterFileFilter
};
m_saveDialog.Filter = Resources.MultiAlignParameterFileFilter;
ShowAdvancedWindowCommand = new BaseCommand(ShowAdvancedWindow);
SaveOptionsCommand = new BaseCommand(SaveCurrentParameters);
LoadExistingCommand = new BaseCommand(LoadExistingParameters);
Enum.GetValues(typeof(LcmsFeatureClusteringAlgorithmType))
.Cast <LcmsFeatureClusteringAlgorithmType>()
.ToList()
.ForEach(x => ClusteringAlgorithms.Add(x));
Enum.GetValues(typeof(FeatureAlignmentType))
.Cast <FeatureAlignmentType>()
.ToList()
.ForEach(x => AlignmentAlgorithms.Add(x));
Enum.GetValues(typeof(FeatureFinderType))
.Cast <FeatureFinderType>()
.ToList()
.ForEach(x => FeatureFindingAlgorithms.Add(x));
}
public void CreateFeatureDatabase(string directoryPath, string databasePath)
{
var directory = GetPath(directoryPath);
databasePath = GetPath(databasePath);
// Loads the supported MultiAlign types
var supportedTypes = DatasetLoader.SupportedFileTypes;
var extensions = new List <string>();
supportedTypes.ForEach(x => extensions.Add("*" + x.Extension));
// Find our datasets
var datasetLoader = new DatasetLoader();
var datasets = datasetLoader.GetValidDatasets(directory, extensions, SearchOption.TopDirectoryOnly);
// Options setup
var instrumentOptions = InstrumentPresetFactory.Create(InstrumentPresets.LtqOrbitrap);
var featureTolerances = new FeatureTolerances
{
Mass = instrumentOptions.Mass + 6,
Net = instrumentOptions.NetTolerance,
DriftTime = instrumentOptions.DriftTimeTolerance
};
var featureFindingOptions = new LcmsFeatureFindingOptions(featureTolerances)
{
MaximumNetRange = .002,
MaximumScanRange = 50
};
var lcmsFilters = new LcmsFeatureFilteringOptions
{
FeatureLengthRangeScans = new FilterRange(50, 300)
};
var msFilterOptions = new MsFeatureFilteringOptions
{
MinimumIntensity = 5000,
ChargeRange = new FilterRange(1, 6),
ShouldUseChargeFilter = true,
ShouldUseDeisotopingFilter = true,
ShouldUseIntensityFilter = true
};
var spectralOptions = new SpectralOptions
{
ComparerType = SpectralComparison.CosineDotProduct,
Fdr = .01,
IdScore = 1e-09,
MzBinSize = .5,
MzTolerance = .5,
NetTolerance = .1,
RequiredPeakCount = 32,
SimilarityCutoff = .75,
TopIonPercent = .8
};
var finder = FeatureFinderFactory.CreateFeatureFinder(FeatureFinderType.TreeBased);
NHibernateUtil.CreateDatabase(databasePath);
// Synchronization and IO for serializing all data to the database.
var providers = DataAccessFactory.CreateDataAccessProviders(databasePath, true);
var cache = new FeatureLoader
{
Providers = providers
};
var datasetId = 0;
foreach (var dataset in datasets)
{
dataset.DatasetId = datasetId++;
var features = FindFeatures(dataset,
featureFindingOptions,
msFilterOptions,
lcmsFilters,
spectralOptions,
finder);
cache.CacheFeatures(features);
}
providers.DatasetCache.AddAll(datasets);
}
