meowcat

PRECURSOR_TYPE for isotopologues

3

We currently do not have a way to specify spectra from "higher isotopologue" precursors. For example, for a brominated compound we could be fragmenting the 81Br-isotopologue, i.e. 2 "isotopes" above...

Some records with unclear ionization and precursor

4

A number of records have no `MS$FOCUSED_ION: PRECURSOR_TYPE`. At least a block of NAIST records have this issue. For some it is quite clear that they're [M+H]+ or [M-H]-, for...

Hi, I now have a tool available that can convert from mgf, msp and essentially anything that `Spectra` (https://github.com/rformassspectrometry/Spectra) can read, to MassBank format with high metadata content. Do we...

Tentative

2

Hi all, with more tentative IDs coming onto MassBank, would it be useful to elevate the "COMMENT: CONFIDENCE" self-made tag to a full tag (that should also be specified and...

Extremely slow startup, potentially due to Cortex XDR interactions?

1

On my work computer on Windows 10, `./sirius --help` (or any other way to start SIRIUS, such as the GUI) takes several minutes (>6 min, see log below). On my...

InChIKey functionality crashes with "Exception: java.lang.StackOverflowError thrown from the UncaughtExceptionHandler in thread "process reaper""

6

I describe the issue here because `rinchi` is just a wrapper around this functionality, and nothing we can change in `rinchi` would make a difference to this issue: ``` library(rcdk)...

--- `generate.formula` gets an error if the specified element list has only one element specified. Inserting a dummy element with max count of zero circumvents the issue. Of course, I...

Docker images for 1.0 alphas?

1

Hi, would you consider putting 1.0alpha images on Dockerhub? (Also, how usable are the alphas?)