-
Hi OpenMS team,
@abisarvepalli @mwang87 We are facing an issue with the MapAlignerPoseClustering when processing one thousands LC-MS/MS data of metabolomics experiment (non-targeted). I tried diffe…
-
# MS2 spectra matching for metabolite identification
# Abstract
One major open topic in untargeted metabolomics is identifying unknown compounds from mass spectra. As MS1 comparisons can be ambi…
-
I was reading the preprint by Allard et, and indeed it would be very valuable in the long run to provide a one or multiple species name with the GNPS library entries. Not free text like tags, but rath…
-
We will put it above the table
-
**Is your feature request related to a problem? Please describe.**
Qemistree dashboard was created to link GNPS to the iTOL interface. With [this PR](https://github.com/CCMS-UCSD/GNPS_Workflows/pull/…
-
Changes in mass tolerance do not seem to be taken in account.
Example job with 0.005 m/z mass tolerance, two peaks can be observed:
https://proteomics2.ucsd.edu/ProteoSAFe/result.jsp?task=b57851e217…
-
When loading the MGF file into Spectrum object, the m/z of the precursor ion is imported/calculated incorrectly.
In the MGF file, the "pepmass" of a spectrum/feature is given. Currently, this pepma…
-
I have been testing the LipidBast library in the static folder on the NIST serum sample. https://www.nature.com/articles/nmeth.2551
https://gnps.ucsd.edu/ProteoSAFe/status.jsp?task=0d89db67b0974939a9…
-
**Describe the bug**
There is a problem running this job with the kovats index. I am not sure if the problem is because of the kovats table or if there is a bug in the GC-worflow
**To Reproduce**
…
-
NAP_CCMS2 Error
Error in readChar(con, 5L, useBytes = TRUE) : cannot open the connection
Calls: load -> readChar
In addition: Warning message:
In readChar(con, 5L, useBytes = TRUE) :
cannot o…