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**Is your feature request related to a problem? Please describe.**
I'm always frustrated when I know a fragmented species corresponds to, for example, [+1M+H]+ instead of [M+H]+ but I cannot take thi…
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Thank you for writing this nice little package. It's satisfying to be able to solve a small problem without needing to pull in a big library.
One usage question I have is how to deal with isotopes …
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Nice edge case: Naturally occurring (abundance 0.012%) metastable, but observationally stable isotope 180m1Ta is lacking in your table. Thus abundancies do not add to 100%
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For the attached Renewal Rates and Isotopes, the local version of OsteoBioR (24.1.1) crashes when the model has run.
[Isotopes.xlsx](https://github.com/user-attachments/files/16285627/Isotopes.xlsx)…
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https://upload.wikimedia.org/wikipedia/commons/b/b5/NuclideMap_stitched.png
est31 updated
6 years ago
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The `ms1_isotopes ` parameter is currently ignored in ChromatogramExtractor::prepare_coordinates()
https://github.com/OpenMS/OpenMS/blob/develop/src/openms/source/ANALYSIS/OPENSWATH/ChromatogramExtra…
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Hi,
I using `getMolecule()` to calculate the exact masses of lipids and now I noticed that it sometimes proceduces the wrong mass.
Example:
```
> getMolecule("C73H134O17P2")$exactmass
[1] 134…
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```
Fuel calculator should be able to tell you how much ice you should need to
mine to get the correct number of isotopes / strontium / heavy water /
ozone so that you don't have to buy it off the mar…
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Dear Vienna-Group,
it doesn't underline any isotopes in the PSE for me and it also lists no isotopes on the right side. Also in the python console, there is no error message.
![screenshot](https…
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see testing notebook
https://github.com/NuGrid/mesa_h5/blob/master/mesah5_test.ipynb
which can be executed as it on https://astrohub.uvic.ca