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Hi Andrew,
Your mixing model simmr is a huge help in our work
I have outputted some nice box plots with the compare_groups function. However, I cant figure out how to change the default title, no…
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Hello all,
i would like to be able to formally use isotopes within this rformassspectrometry environment.
https://iupac.qmul.ac.uk/sectionH/H2.html#2.2
IUPAC has some definitions for th…
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@ramonawalls suggested I be really clear about the use of CHEBI `molecular entity` and `atom` hierarchies, in regard to which would be the correct one to use when referring to measurements in our conc…
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Refer to https://github.com/sdrogers/vimms/blob/master/vimms/Chemicals.py#L160-L170
```
def __init__(self, formula, isotopes, adducts, rt, max_intensity, chromatogram, children=None,
…
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I read it with interest, some comments, mostly textual advice:
Line 10: "This yields varies" -> "These yields vary"
Line 11-13: I have a few comments about this part.
* What do you mean by a "…
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It has been suggested that it would be constructive to provide a precomputed mapping between the fragments and the follow-up for `Victor.place` and I agree.
Adding a partial mapping override would …
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Hi all,
I am trying to use feature detection function (pyOpenMS 2.7.0) to detect "low abundant" small molecules in non-targeted analysis data (I do not have any list of target m/z. Trying to colle…
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I would find it very helpful if there was the possibility to change the material in individual cells during a depletion calculation. For example, to simulate the pulling out of a control rod.
Alter…
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Hi, long time no speak, I hope all is well!!!
I am having an issue with running Energy Model Calculation B3LYP/6-31G(d,p). I keep receiving error calculating wavefunction... There was an error gene…
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chuche952 ; SX ; 1hit ; jessicara ; Hedgehog
save the bees
Current honey factories operate by mass-killing bees for honey. This isnt realistic and optimal. Make injector extract honey from beehiv…