/// <summary>
/// If the bare peptide sequence has changed, definitely start a new peptide
/// If the modified sequence has changed, this is more ambiguous, since
/// Skyline may have just failed to parse the modified sequence. Only start new
/// peptide if modified sequences are parsed and different.
/// </summary>
/// <param name="info">List of transition explanations</param>
/// <returns></returns>
private bool IsPeptideChanged(ExTransitionInfo info)
{
if (info.ModifiedSequence == null && _activeModifiedSequence == null)
return !Equals(info.PeptideSequence, _activePeptide.Sequence);
return !Equals(info.ModifiedSequence, _activeModifiedSequence);
}
public void AppendTransition(ExTransitionInfo info, double? irt, double? libraryIntensity, double productMz, long lineNum)
{
_autoManageChildren = false;
// Treat this like a peptide list from now on.
PeptideList = true;
if (_activeFastaSeq == null && AA.Length > 0)
_activeFastaSeq = new FastaSequence(Name, Description, Alternatives, AA);
string sequence = info.PeptideSequence;
if (_activePeptide != null)
{
if (IsPeptideChanged(info))
{
CompletePeptide(true);
}
else
{
var intersectVariableMods = new List<ExplicitMods>(_activeVariableMods.Intersect(
info.PotentialVarMods));
// If unable to explain the next transition with the existing peptide, but the
// transition has the same precursor m/z as the last, try completing the existing
// peptide, and see if the current precursor can be completed as a new peptide
if (intersectVariableMods.Count == 0 && _activePrecursorMz == info.PrecursorMz)
{
CompletePeptide(false);
intersectVariableMods = new List<ExplicitMods>(info.PotentialVarMods);
foreach (var infoActive in _activeTransitionInfos)
{
intersectVariableMods = new List<ExplicitMods>(intersectVariableMods.Intersect(
infoActive.PotentialVarMods));
}
}
if (intersectVariableMods.Count > 0)
{
_activeVariableMods = intersectVariableMods;
}
else if (_activePrecursorMz == info.PrecursorMz)
{
var precursorMz = Math.Round(info.PrecursorMz, MassListImporter.MZ_ROUND_DIGITS);
var errorInfo = new TransitionImportErrorInfo(string.Format(Resources.PeptideGroupBuilder_AppendTransition_Failed_to_explain_all_transitions_for_0__m_z__1__with_a_single_set_of_modifications,
info.PeptideSequence, precursorMz),
null,
lineNum);
_peptideGroupErrorInfo.Add(errorInfo);
return;
}
else
{
CompletePeptide(true);
}
}
}
if (_activePeptide == null)
{
int? begin = null;
int? end = null;
if (_activeFastaSeq != null)
{
begin = _activeFastaSeq.Sequence.IndexOf(sequence, StringComparison.Ordinal);
if (begin == -1)
{
// CONSIDER: Use fasta sequence format code currently in SrmDocument to show formatted sequence.
throw new InvalidDataException(string.Format(Resources.PeptideGroupBuilder_AppendTransition_The_peptide__0__was_not_found_in_the_sequence__1__,
sequence, _activeFastaSeq.Name));
}
end = begin + sequence.Length;
}
_activePeptide = new Peptide(_activeFastaSeq, sequence, begin, end, _enzyme.CountCleavagePoints(sequence), info.TransitionExps[0].IsDecoy);
_activeModifiedSequence = info.ModifiedSequence;
_activePrecursorMz = info.PrecursorMz;
_activeVariableMods = new List<ExplicitMods>(info.PotentialVarMods.Distinct());
_activePrecursorExps = new List<PrecursorExp>(info.TransitionExps.Select(exp => exp.Precursor));
}
var intersectPrecursors = new List<PrecursorExp>(_activePrecursorExps.Intersect(
info.TransitionExps.Select(exp => exp.Precursor)));
if (intersectPrecursors.Count > 0)
{
_activePrecursorExps = intersectPrecursors;
}
else if (_activePrecursorMz == info.PrecursorMz)
{
var precursorMz = Math.Round(_activePrecursorMz, MassListImporter.MZ_ROUND_DIGITS);
var errorInfo = new TransitionImportErrorInfo(string.Format(Resources.PeptideGroupBuilder_AppendTransition_Failed_to_explain_all_transitions_for_m_z__0___peptide__1___with_a_single_precursor,
precursorMz, info.PeptideSequence),
null,
lineNum);
_peptideGroupErrorInfo.Add(errorInfo);
return;
}
else
{
CompleteTransitionGroup();
}
if (_irtValue.HasValue && (irt == null || Math.Abs(_irtValue.Value - irt.Value) > DbIrtPeptide.IRT_MIN_DIFF))
{
var precursorMz = Math.Round(info.PrecursorMz, MassListImporter.MZ_ROUND_DIGITS);
var errorInfo = new TransitionImportErrorInfo(string.Format(Resources.PeptideGroupBuilder_FinalizeTransitionGroups_Two_transitions_of_the_same_precursor___0___m_z__1_____have_different_iRT_values___2__and__3___iRT_values_must_be_assigned_consistently_in_an_imported_transition_list_,
info.PeptideSequence, precursorMz, _irtValue, irt),
null,
lineNum);
_peptideGroupErrorInfo.Add(errorInfo);
return;
}
if (_activePrecursorMz == 0)
{
_activePrecursorMz = info.PrecursorMz;
_activePrecursorExps = new List<PrecursorExp>(info.TransitionExps.Select(exp => exp.Precursor));
}
_activeTransitionInfos.Add(info);
if (libraryIntensity != null)
{
_activeLibraryIntensities.Add(new SpectrumPeaksInfo.MI { Intensity = (float)libraryIntensity.Value, Mz = productMz });
}
_irtValue = irt;
}
private ExTransitionInfo CalcTransitionExplanations(ExTransitionInfo info, long lineNum, out TransitionImportErrorInfo errorInfo)
{
errorInfo = null;
string sequence = info.PeptideSequence;
double productMz = ProductMz;
foreach (var transitionExp in info.TransitionExps.ToArray())
{
var mods = transitionExp.Precursor.VariableMods;
var calc = Settings.GetFragmentCalc(transitionExp.Precursor.LabelType, mods);
double productPrecursorMass = calc.GetPrecursorFragmentMass(sequence);
double[,] productMasses = calc.GetFragmentIonMasses(sequence);
var potentialLosses = TransitionGroup.CalcPotentialLosses(sequence,
Settings.PeptideSettings.Modifications, mods, calc.MassType);
IonType? ionType;
int? ordinal;
TransitionLosses losses;
int massShift;
int productCharge = TransitionCalc.CalcProductCharge(productPrecursorMass,
transitionExp.Precursor.PrecursorCharge,
productMasses,
potentialLosses,
productMz,
MzMatchTolerance,
calc.MassType,
transitionExp.ProductShiftType,
out ionType,
out ordinal,
out losses,
out massShift);
if (productCharge > 0 && ionType.HasValue && ordinal.HasValue)
{
transitionExp.Product = new ProductExp(productCharge, ionType.Value, ordinal.Value, losses, massShift);
}
else
{
info.TransitionExps.Remove(transitionExp);
}
}
if (info.TransitionExps.Count == 0)
{
productMz = Math.Round(productMz, MZ_ROUND_DIGITS);
// TODO: Consistent central formatting for m/z values
// Use Math.Round() to avoid forcing extra decimal places
errorInfo = new TransitionImportErrorInfo(string.Format(Resources.MassListRowReader_CalcTransitionExplanations_Product_m_z_value__0__in_peptide__1__has_no_matching_product_ion,
productMz, info.PeptideSequence),
ProductColumn,
lineNum);
}
else if (!Settings.TransitionSettings.Instrument.IsMeasurable(productMz))
{
productMz = Math.Round(productMz, MZ_ROUND_DIGITS);
errorInfo = new TransitionImportErrorInfo(TextUtil.SpaceSeparate(string.Format(Resources.MassListRowReader_CalcTransitionExplanations_The_product_m_z__0__is_out_of_range_for_the_instrument_settings__in_the_peptide_sequence__1_,
productMz, info.PeptideSequence),
Resources.MassListRowReader_CalcPrecursorExplanations_Check_the_Instrument_tab_in_the_Transition_Settings),
ProductColumn,
lineNum);
}
return info;
}
private ExTransitionInfo CalcPrecursorExplanations(ExTransitionInfo info, long lineNum, out TransitionImportErrorInfo errorInfo)
{
// Enumerate all possible variable modifications looking for an explanation
// for the precursor information
errorInfo = null;
double precursorMz = info.PrecursorMz;
double nearestMz = double.MaxValue;
var peptideMods = Settings.PeptideSettings.Modifications;
PeptideDocNode nodeForModPep = null;
string modifiedSequence = info.ModifiedSequence;
if (!Equals(modifiedSequence, info.PeptideSequence))
{
if (!NodeDictionary.TryGetValue(modifiedSequence, out nodeForModPep))
{
nodeForModPep = ModMatcher.GetModifiedNode(modifiedSequence, null);
NodeDictionary.Add(modifiedSequence, nodeForModPep);
}
info.ModifiedSequence = nodeForModPep == null ? null : nodeForModPep.RawTextId;
}
var nodesToConsider = nodeForModPep != null ?
new List<PeptideDocNode> {nodeForModPep} :
Peptide.CreateAllDocNodes(Settings, info.PeptideSequence);
foreach (var nodePep in nodesToConsider)
{
var variableMods = nodePep.ExplicitMods;
var defaultLabelType = info.DefaultLabelType;
double precursorMassH = Settings.GetPrecursorMass(defaultLabelType, info.PeptideSequence, variableMods);
int precursorMassShift;
int nearestCharge;
int? precursorCharge = CalcPrecursorCharge(precursorMassH, precursorMz, MzMatchTolerance, !nodePep.IsProteomic,
info.IsDecoy, out precursorMassShift, out nearestCharge);
if (precursorCharge.HasValue)
{
info.TransitionExps.Add(new TransitionExp(variableMods, precursorCharge.Value, defaultLabelType,
precursorMassShift));
}
else
{
nearestMz = NearestMz(info.PrecursorMz, nearestMz, precursorMassH, nearestCharge);
}
if (!IsHeavyAllowed || info.IsExplicitLabelType)
continue;
foreach (var labelType in peptideMods.GetHeavyModifications().Select(typeMods => typeMods.LabelType))
{
if (!Settings.HasPrecursorCalc(labelType, variableMods))
{
continue;
}
precursorMassH = Settings.GetPrecursorMass(labelType, info.PeptideSequence, variableMods);
precursorCharge = CalcPrecursorCharge(precursorMassH, precursorMz, MzMatchTolerance, !nodePep.IsProteomic,
info.IsDecoy, out precursorMassShift, out nearestCharge);
if (precursorCharge.HasValue)
{
info.TransitionExps.Add(new TransitionExp(variableMods, precursorCharge.Value, labelType,
precursorMassShift));
}
else
{
nearestMz = NearestMz(info.PrecursorMz, nearestMz, precursorMassH, nearestCharge);
}
}
}
if (info.TransitionExps.Count == 0)
{
// TODO: Consistent central formatting for m/z values
// Use Math.Round() to avoid forcing extra decimal places
nearestMz = Math.Round(nearestMz, MZ_ROUND_DIGITS);
precursorMz = Math.Round(SequenceMassCalc.PersistentMZ(precursorMz), MZ_ROUND_DIGITS);
double deltaMz = Math.Round(Math.Abs(precursorMz - nearestMz), MZ_ROUND_DIGITS);
errorInfo = new TransitionImportErrorInfo(TextUtil.SpaceSeparate(string.Format(Resources.MassListRowReader_CalcPrecursorExplanations_,
precursorMz, nearestMz, deltaMz, info.PeptideSequence),
Resources.MzMatchException_suggestion),
PrecursorColumn,
lineNum);
}
else if (!Settings.TransitionSettings.Instrument.IsMeasurable(precursorMz))
{
precursorMz = Math.Round(SequenceMassCalc.PersistentMZ(precursorMz), MZ_ROUND_DIGITS);
errorInfo = new TransitionImportErrorInfo(TextUtil.SpaceSeparate(string.Format(Resources.MassListRowReader_CalcPrecursorExplanations_The_precursor_m_z__0__of_the_peptide__1__is_out_of_range_for_the_instrument_settings_,
precursorMz, info.PeptideSequence),
Resources.MassListRowReader_CalcPrecursorExplanations_Check_the_Instrument_tab_in_the_Transition_Settings),
PrecursorColumn,
lineNum);
}
// If it's within the instrument settings but not measurable, problem must be in the isolation scheme
else if (!Settings.TransitionSettings.IsMeasurablePrecursor(precursorMz))
{
precursorMz = Math.Round(SequenceMassCalc.PersistentMZ(precursorMz), MZ_ROUND_DIGITS);
errorInfo = new TransitionImportErrorInfo(TextUtil.SpaceSeparate(string.Format(Resources.MassListRowReader_CalcPrecursorExplanations_The_precursor_m_z__0__of_the_peptide__1__is_outside_the_range_covered_by_the_DIA_isolation_scheme_,
precursorMz, info.PeptideSequence),
Resources.MassListRowReader_CalcPrecursorExplanations_Check_the_isolation_scheme_in_the_full_scan_settings_),
PrecursorColumn,
lineNum);
}
return info;
}
protected override ExTransitionInfo CalcTransitionInfo(long lineNum)
{
string proteinName = null;
if (ProteinColumn != -1)
proteinName = Fields[ProteinColumn];
string peptideSequence = RemoveSequenceNotes(Fields[PeptideColumn]);
string modifiedSequence = RemoveModifiedSequenceNotes(Fields[PeptideColumn]);
var info = new ExTransitionInfo(proteinName, peptideSequence, modifiedSequence, PrecursorMz, IsDecoy);
if (LabelTypeColumn != -1)
{
info.DefaultLabelType = GetLabelType(Fields[LabelTypeColumn]);
info.IsExplicitLabelType = true;
}
return info;
}
protected override ExTransitionInfo CalcTransitionInfo(long lineNum)
{
string exPeptide = Fields[PeptideColumn];
Match match = ExPeptideRegex.Match(exPeptide);
if (!match.Success)
throw new LineColNumberedIoException(string.Format(Resources.ExPeptideRowReader_CalcTransitionInfo_Invalid_extended_peptide_format__0__, exPeptide), lineNum, PeptideColumn);
try
{
string proteinName = GetProteinName(match);
string peptideSequence = GetSequence(match);
string modifiedSequence = GetModifiedSequence(match);
var info = new ExTransitionInfo(proteinName, peptideSequence, modifiedSequence, PrecursorMz, IsDecoy)
{
DefaultLabelType = GetLabelType(match, Settings),
IsExplicitLabelType = true
};
return info;
}
catch (Exception)
{
throw new LineColNumberedIoException(
string.Format(Resources.ExPeptideRowReader_CalcTransitionInfo_Invalid_extended_peptide_format__0__,
exPeptide),
lineNum, PeptideColumn);
}
}
