diff --git a/src/masstable.py b/src/masstable.py index c00a477..226ee32 100644 --- a/src/masstable.py +++ b/src/masstable.py @@ -113,13 +113,22 @@ def parseFLASHDeconvOutput(annotated, deconvolved): for k in scoreMaps: df[k] = scoreMaps[k] - + spec_index = 1; for spec, specPeaks in zip(annotated_exp, allPeaks): mstr = spec.getMetaValue('DeconvMassPeakIndices') # Split the string into peak items peak_items = mstr.split(';') + type_accession = 'MS:1000768' sourcefiles = annotated_exp.getSourceFiles() - scan_number = SpectrumLookup().extractScanNumber(spec.getNativeID(), sourcefiles[0].getNativeIDTypeAccession()) if sourcefiles else -1 + + if sourcefiles: + type_accession = sourcefiles[0].getNativeIDTypeAccession() + if not type_accession: + type_accession = 'MS:1000768' + + scan_number = SpectrumLookup().extractScanNumber(spec.getNativeID(), type_accession) + scan_number = scan_number if scan_number > 0 else spec_index + spec_index = spec_index + 1 scans.append(scan_number) # Create a list to store the parsed peaks parsed_peaks = [] @@ -169,7 +178,6 @@ def parseFLASHDeconvOutput(annotated, deconvolved): df['CombinedPeaks'] = noisyPeaks df['MSLevel'] = msLevels df['Scan'] = scans - return df, annotateddf, tolerance, massoffset, chargemass diff --git a/src/sequence.py b/src/sequence.py index 154f167..d49da97 100644 --- a/src/sequence.py +++ b/src/sequence.py @@ -103,7 +103,6 @@ def getFragmentDataFromSeq(sequence, coverage=None, maxCoverage=None): prefix_ions, suffix_ions = getFragmentMassesWithSeq(protein, ion_type) out_object['fragment_masses_%s' % ion_type[0]] = prefix_ions out_object['fragment_masses_%s' % ion_type[1]] = suffix_ions - return out_object # Define amino acid masses with high resolution