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PerformPeakAnnotation is taking too long, is something wrong, only 5 sample tests were taken.
Generating EIC's....
Detecting NEG_Sample01.mzML ... 1816 peaks found!
Detecting NEG_Sample02.mzM…
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A lot of our material classes utilize `material modifications` specified in the blueprints to do things like specify the enrichments of materials in the blocks. For instance:
. The following list separates necessary and second order processes, along with t…
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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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+1
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When compiling the _Groovy Cheminformatics_ book, I get these warnings:
```
org.openscience.cdk.config.IsotopeFactory ERROR: Could not find major isotope for: 43
org.openscience.cdk.config.Isotop…
egonw updated
5 months ago
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Hi,
how I found the extension isotope_member?
I use at this time Isotope 2.2.2
Thanks
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As a long-term idea, it might be useful to add the possibility to save information on nuclear structure, i.e. the HFS A and B (and C?) parameters, and isotope shifts per isotope for specific transitio…
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I tried to use the pipeline command but got an error from the spectral counts component:
```
FATAL: The NSAF and dNSAF computation for spectral-counts requires that the --protein-database option s…
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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…