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- IM needs to be annotated precursor from ID (check if sage outputs it and annotate in idXML!)
**update: annotated in "ion_mobility" column of pin or result file**
Done: check here if column exists:…
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When executing the test `TOPP_SiriusAdapter_1` (and many others using sirius) in a conda environment I get the following:
```
stderr:
Error: Unexpected internal error (Sirius was executed, b…
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Hi! OpenMS is a good tool. I have a quetion, but I don't know how to resolve it, could you give me some advice?
I have six featuremaps and a consensusMap have been produced as well.
But now I want…
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I wondered if you guys would be interested in wrapping the pwiz functionality into a Python wrapper. Another chem lib [OpenMS](https://www.openms.de/) uses an utility lib [`autowrap` to make this proc…
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For both SDRF and OpenMS experimental design
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Would be great if it were possible to convert a featureXML file from OpenMS to a table with 3 columns `mz`, `rt` and `area` to make it compatible with the recetox tools and other W4M infrastructure.
…
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I just figured that updating the contrib and updating the submodule is not enough to get cached contrib artefacts.
https://github.com/OpenMS/OpenMS/blob/develop/.github/workflows/openms_ci_matrix_ful…
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# Objectives
- [x] method to match a spectrum to a spectrum database
- [ ] support for the mzIdentML format to report match
- [x] integration with 3rd party databases (e.g., NIST GC-MS database)
- [ ]…
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Figure numbers in captions are currently hard-coded, so when you add a figure all the ones after have to be renumbered. Ideally we could fix this to have them automatically numbered, and have Sphinx d…
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It seems to me that IsobaricAnalyzer ignores precursor annotations in mzMLs and
only works with the last spectrum up one level. At least in my data I don't think this is true. There is exactly one MS…