/// <summary>
/// Configure and return the appropriate target filter
/// </summary>
/// <param name="tool"></param>
/// <param name="options"></param>
/// <returns></returns>
public static ITargetFilter Create(LcmsIdentificationTool tool, Options options)
{
ITargetFilter targetFilter = null;
switch (tool)
{
case LcmsIdentificationTool.MsgfPlus:
targetFilter = new MsgfPlusTargetFilter(options);
break;
case LcmsIdentificationTool.MZIdentML:
targetFilter = new MsgfPlusTargetFilter(options);
break;
case LcmsIdentificationTool.Sequest:
targetFilter = new SequestTargetFilter(options);
break;
case LcmsIdentificationTool.XTandem:
targetFilter = new XTandemTargetFilter(options);
break;
case LcmsIdentificationTool.MSAlign:
targetFilter = new MsAlignTargetFilter(options);
break;
}
return(targetFilter);
}
/// <summary>
/// Map the results of a MZIdentML read to MSGF+
/// </summary>
/// <param name="results">Object to populate with the results of the Mapping</param>
/// <param name="path">Path to MZIdentML file</param>
private void MapToMsgf(List <MsgfPlusResult> results, string path)
{
var filter = new MsgfPlusTargetFilter(ReaderOptions);
var cleavageStateCalculator = new clsPeptideCleavageStateCalculator();
var i = 0;
var total = m_specItems.Count;
// Go through each Spectrum ID and map it to an MSGF+ result
foreach (var item in m_specItems)
{
i++;
if (i % 500 == 0)
{
UpdateProgress((100 * ((float)i / total)));
}
// Skip this PSM if it doesn't pass the import filters
// Note that qValue is basically FDR
double qValue = item.Value.QValue;
double specProb = item.Value.SpecEv;
if (filter.ShouldFilter(qValue, specProb))
{
continue;
}
if (item.Value.PepEvidence.Count == 0)
{
continue;
}
var evidence = item.Value.PepEvidence[0];
var result = new MsgfPlusResult
{
AnalysisId = i,
Charge = Convert.ToInt16(item.Value.Charge),
CleanPeptide = item.Value.Peptide.Sequence,
SeqWithNumericMods = null,
MonoisotopicMass = clsPeptideMassCalculator.ConvoluteMass(item.Value.CalMz, item.Value.Charge, 0),
ObservedMonoisotopicMass = clsPeptideMassCalculator.ConvoluteMass(item.Value.ExperimentalMz, item.Value.Charge, 0),
MultiProteinCount = Convert.ToInt16(item.Value.PepEvCount),
Scan = item.Value.ScanNum,
Sequence = evidence.Pre + "." + item.Value.Peptide.Sequence + "." + evidence.Post,
Mz = 0,
SpecProb = specProb,
DelM = 0,
ModificationCount = Convert.ToInt16(item.Value.Peptide.Mods.Count)
};
// Populate some mass related items
result.DelM = result.ObservedMonoisotopicMass - result.MonoisotopicMass;
result.DelMPpm = clsPeptideMassCalculator.MassToPPM(result.DelM, result.ObservedMonoisotopicMass);
// We could compute m/z:
// Mz = clsPeptideMassCalculator.ConvoluteMass(result.ObservedMonoisotopicMass, 0, result.Charge);
// But it's stored in the mzid file, so we'll use that
result.Mz = item.Value.ExperimentalMz;
StoreDatasetInfo(result, path);
result.DataSet.Tool = LcmsIdentificationTool.MZIdentML;
// Populate items specific to the MSGF+ results (stored as mzid)
result.Reference = evidence.DbSeq.Accession;
var eCleavageState = cleavageStateCalculator.ComputeCleavageState(item.Value.Peptide.Sequence, evidence.Pre, evidence.Post);
result.NumTrypticEnds = clsPeptideCleavageStateCalculator.CleavageStateToShort(eCleavageState);
result.DeNovoScore = item.Value.DeNovoScore;
result.MsgfScore = item.Value.RawScore;
result.SpecEValue = item.Value.SpecEv;
result.RankSpecEValue = item.Value.Rank;
result.EValue = item.Value.EValue;
result.QValue = qValue;
result.DiscriminantValue = qValue;
result.PepQValue = item.Value.PepQValue;
result.IsotopeError = item.Value.IsoError;
if (result.ModificationCount > 0)
{
var j = 0;
var numModSeq = evidence.Pre + ".";
var encodedSeq = numModSeq;
foreach (var mod in item.Value.Peptide.Mods)
{
var ptm = new PostTranslationalModification
{
Location = mod.Key,
Mass = mod.Value.Mass,
Formula = UniModData.ModList[mod.Value.Tag].Formula.ToString(),
Name = UniModData.ModList[mod.Value.Tag].Title
};
result.Ptms.Add(ptm);
for (; j < ptm.Location; j++)
{
numModSeq = numModSeq + item.Value.Peptide.Sequence[j];
encodedSeq = encodedSeq + item.Value.Peptide.Sequence[j];
}
numModSeq += (ptm.Mass > 0) ? "+" : "-";
numModSeq = numModSeq + ptm.Mass;
encodedSeq += "[" + ((ptm.Mass > 0)? "+":"-") + ptm.Formula + "]";
}
for (; j < item.Value.Peptide.Sequence.Length; j++)
{
numModSeq = numModSeq + item.Value.Peptide.Sequence[j];
encodedSeq += item.Value.Peptide.Sequence[j];
}
numModSeq = numModSeq + "." + evidence.Post;
encodedSeq += "." + evidence.Post;
result.SeqWithNumericMods = numModSeq;
result.EncodedNonNumericSequence = encodedSeq;
}
else
{
result.SeqWithNumericMods = result.Sequence;
result.EncodedNonNumericSequence = result.Sequence;
}
result.PeptideInfo = new TargetPeptideInfo
{
Peptide = result.Sequence,
CleanPeptide = result.CleanPeptide,
PeptideWithNumericMods = result.SeqWithNumericMods
};
result.SeqInfoMonoisotopicMass = result.MonoisotopicMass;
result.ModificationDescription = null;
foreach (var thing in item.Value.PepEvidence)
{
var protein = new ProteinInformation
{
ProteinName = thing.DbSeq.Accession,
ResidueStart = thing.Start,
ResidueEnd = thing.End
};
ComputeTerminusState(evidence, result.NumTrypticEnds, protein);
result.Proteins.Add(protein);
}
if (result.ModificationCount > 0)
{
foreach (var mod in item.Value.Peptide.Mods)
{
// TODO: Confirm that this is valid math (MEM thinks it may not be)
result.SeqInfoMonoisotopicMass += mod.Value.Mass;
result.ModificationDescription += mod.Value.Tag + ":" + mod.Key + " ";
}
}
results.Add(result);
}
}
/// <summary>
/// Read and process a MSGF+ PHRP file
/// </summary>
/// <param name="path">MSGF+ file to read</param>
/// <returns></returns>
public override LcmsDataSet Read(string path)
{
var results = new List <MsgfPlusResult>();
var filter = new MsgfPlusTargetFilter(ReaderOptions);
// Get the Evidences using PHRPReader which looks at the path that was passed in to determine the data type
int resultsProcessed = 0;
var reader = InitializeReader(path);
while (reader.MoveNext())
{
resultsProcessed++;
if (resultsProcessed % 500 == 0)
{
UpdateProgress(reader.PercentComplete);
}
if (AbortRequested)
{
break;
}
// Skip this PSM if it doesn't pass the import filters
// Note that qValue is basically FDR
double qValue = reader.CurrentPSM.GetScoreDbl(clsPHRPParserMSGFDB.DATA_COLUMN_QValue, -1);
if (qValue < 0)
{
qValue = reader.CurrentPSM.GetScoreDbl(clsPHRPParserMSGFDB.DATA_COLUMN_FDR, 0);
}
double specProb = 0;
if (!string.IsNullOrEmpty(reader.CurrentPSM.MSGFSpecProb))
{
specProb = Convert.ToDouble(reader.CurrentPSM.MSGFSpecProb);
}
if (filter.ShouldFilter(qValue, specProb))
{
continue;
}
reader.FinalizeCurrentPSM();
if (reader.CurrentPSM.SeqID == 0)
{
continue;
}
var result = new MsgfPlusResult
{
AnalysisId = reader.CurrentPSM.ResultID
};
StorePsmData(result, reader, specProb);
StoreDatasetInfo(result, reader, path);
result.DataSet.Tool = LcmsIdentificationTool.MsgfPlus;
// Populate items specific to MGSF+
result.Reference = reader.CurrentPSM.ProteinFirst;
result.NumTrypticEnds = reader.CurrentPSM.NumTrypticTerminii;
result.DeNovoScore = reader.CurrentPSM.GetScoreInt(clsPHRPParserMSGFDB.DATA_COLUMN_DeNovoScore, 0);
result.MsgfScore = reader.CurrentPSM.GetScoreInt(clsPHRPParserMSGFDB.DATA_COLUMN_MSGFScore, 0);
result.SpecEValue = reader.CurrentPSM.GetScoreDbl(clsPHRPParserMSGFDB.DATA_COLUMN_MSGFDB_SpecEValue, -1);
if (result.SpecEValue < 0)
{
result.SpecEValue = reader.CurrentPSM.GetScoreDbl(clsPHRPParserMSGFDB.DATA_COLUMN_MSGFDB_SpecProb, 0);
result.RankSpecEValue = reader.CurrentPSM.GetScoreInt(clsPHRPParserMSGFDB.DATA_COLUMN_Rank_MSGFDB_SpecProb, 0);
}
else
{
result.RankSpecEValue = reader.CurrentPSM.GetScoreInt(clsPHRPParserMSGFDB.DATA_COLUMN_Rank_MSGFDB_SpecEValue, 0);
}
result.EValue = reader.CurrentPSM.GetScoreDbl(clsPHRPParserMSGFDB.DATA_COLUMN_EValue, 0);
result.QValue = qValue;
result.DiscriminantValue = qValue;
result.PepQValue = reader.CurrentPSM.GetScoreDbl(clsPHRPParserMSGFDB.DATA_COLUMN_PepQValue, -1);
if (result.PepQValue < 0)
{
result.PepQValue = reader.CurrentPSM.GetScoreDbl(clsPHRPParserMSGFDB.DATA_COLUMN_PepFDR, 0);
}
result.IsotopeError = reader.CurrentPSM.GetScoreInt(clsPHRPParserMSGFDB.DATA_COLUMN_Isotope_Error, 0);
results.Add(result);
}
ComputeNets(results);
return(new LcmsDataSet(Path.GetFileNameWithoutExtension(path), LcmsIdentificationTool.MsgfPlus, results));
}
