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**Describe the bug**
Submitting a negative spec_step results in the command never completing.
Submitting a negative spec_linewidth results in a completing job, but don't think that a negative width …
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Hi! Is there any option to set a specific isotope? In my case I'm interested in gallium-68.
Also, is it possible to add the Grimme's dispersion correction to the B3LYP functional?
Thanks!
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**Describe the bug**
When looking closer to the MDVs I get from the workflow, I realized that the final output of the workflow is not corrected for the derivatization agent (through the isotopicCor…
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Depending on the iTRAQ/TMT kit, this seems still to be an issue and we might need to provide an "easy" way to change this table.
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When the radiative broadening factor is not available, it is estimated from the wavelength and `log_gf` value. That `log_gf` value will be wrong if it was adjusted for isotopic abundances.
#173 ad…
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**What is the type of your request?**
- [ ] Incomplete / missing
- [ ] Typo
- [x] Unclear
- [ ] Not reproducible
**Include a description of your report**
I am trying to use PrecursorCorrec…
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for example
this is my raw data
![image](https://user-images.githubusercontent.com/61054316/95955982-38da9400-0e30-11eb-8dbe-7907012b9a66.png)
and I have read your paper[Metabolite Spectral Accu…
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Thanks for this work and for having released the code of elemcor!
We have used Accucor (Su et al., 2017) to correct our HRMS data, and we noted that the correction matrix was wrong in some situatio…
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Currently, when a user double clicks a peak or selects the "Copy isotope information to clipboard" option from the context menu, they get a table with the columns for the *Compound | Isotope Label* an…
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Hi all,
As a long-time user of MAVEN, the natural abundance correction option never seemed to actually alter the CSV output from any list of defined metabolites. I was wondering if you were aware o…