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Currently, EmpiricalFormula is very protein/peptide centric but allows negative charges.
This issue is intended to determine requirements and shortcomings of the current design in the context of model…
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Hi! Is it possible to use Human-GEM as the input model? The optimization steps are taking longer than the default time limit of 3000 seconds, but I am not sure what is a reasonable time to expect, or …
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Hi there!
Thanks for making all your great work public! Have you considered writing your massPix tool as an installable R package? that will make it much simple for people to use in R, Galaxy and o…
pcm32 updated
6 years ago
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I noticed that the "domain" property seems to take values from the following list, which is not mentioned in the FAQ:
- agriculture
- anatomy and development
- biological systems
- chemistry and…
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http://www.cosmos-fp7.eu/WP2
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Hello, as part of doing a PhD in metabolomics I've created a few scripts for NMR spectral processing which may be generally applicable enough to be a useful addition to this library (I was looking on …
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Hi there,
I am trying to use XCMS analyze metabolomics data. The raw files were generated from Waters q-tof with three functions (MS1, MS2, Reference: see details at end of this email). I have conver…
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Hi, I am Shubham working with MS-based omics.
I want to use your CD node but:
I am…
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Hi,
this was reported by Mike at http://www.metabolomics-forum.com/viewtopic.php?f=24&t=911&p=2705#p2705.
```
library(xcms)
library(CAMERA)
library(faahKO)
xset1 = group(faahko, bw = 3, minfrac = 0.…
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### Algorithm
OPLS(-DA)
### Package
ropls
### Supported types
* [ X ] classif
* [ ] #289
* [ ] dens
* [ X ] regr
* [ ] surv
### I have checked that this is not already implemente…