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Error encountered when processing TMT SPS-MS3 data with IsobaricAnalyzer #6856

@radusuciu

Description

@radusuciu

Specifically, this occurs with mzMLs that have been generated with ThermoRawFileParser >= 1.3.2:

Error: Unable to read file (- due to that error of type InvalidValue in: /OpenMS/src/openms/source/METADATA/Precursor.cpp@163-void OpenMS::Precursor::setIsolationWindowLowerOffset(double))

I believe this happens because ThermoRawFileParser, which added SPS masses to the mzML file with the 1.3.2 release (related: CompOmics/ThermoRawFileParser#81), does not currently list valid isolation window offsets:

<isolationWindow>
  <cvParam cvRef="MS" accession="MS:1000827" value="577.298034667969" name="isolation window target m/z" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
  <cvParam cvRef="MS" accession="MS:1000828" value="-0.5" name="isolation window lower offset" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
  <cvParam cvRef="MS" accession="MS:1000829" value="-0.5" name="isolation window upper offset" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
</isolationWindow>

This is a known limitation:

I have made first implementation of SPS masses export - 85d300a . The masses are exported as additional precursor elements of a corresponding scan. Msconvert does it in a similar way. Unfortunately, it seems like the isolation width used for SPS masses is not stored in the raw file (or, at least, I could not find an obvious way to fish it out). Please, let me know, if it works for you.

Originally posted by @caetera in CompOmics/ThermoRawFileParser#81 (comment)

I'm not sure what the best solution here is, but I wanted to raise the issue and see if it's possible to ignore (perhaps with a warning) the invalid values in this case. I will raise the issue with the ThermoRawFileParser project separately, though based on the above comment, there may not be an obvious solution.

Thanks!

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