MassBank-data

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Suspect of wrong structure annotation in RIKEN (PR309083, PR309084 and PR309087)

1

Hi, I stumbled over something that looks to me like a structure miss-annotation in a few RIKEN records. [**PR309083**](https://massbank.eu/MassBank/RecordDisplay?id=PR309083)   - InChIKey: RCMABBHQYMBYKV-UHFFFAOYSA-N - Retention time: 6.72 [**PR309084**](https://massbank.eu/MassBank/RecordDisplay?id=PR309084) ...

bachi55

Usage of some tags is still unclear. Do a comprehensive check to have some statistics and more insight.

tsufz

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...

meowcat

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...

meowcat

Validator ION_MODE not found

8

Greetings, I have the following error from Validator, which I do not understand: ``` Jewell@r:~/MassBankEurope/MassBank-data$ ./.scripts/validate.sh BfG_Koblenz/ Validator version: 2.1.8 07:12:39.175 ERROR massbank.cli.Validator - ION_MODE expected 07:12:39.179 ERROR massbank.cli.Validator -...

ksjewell

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...

meowcat

Revision request for record EQ327101

1

Hi @schymane, Is it possible to revise the record "EQ327101"? The compound in the record EQ327101 is not risperidone. There seems to be a conflict between the records: EQ327101 and...

nalygizakis

Hi, just to drop my idea, We could think about a specific release process per publication (packing of cited records in a zip and deploy an DOI) rather than citation...

tsufz

A few spectra that may need recalibration

2

@nalygizakis, I got the following notice via email. There are some issues with some of your records. Could you check them, please? The original message: I noticed yesterday that the...

tsufz

Create file for PubChem deposition at every release

9

It would be great if we could auto-create a file to deposit in PubChem with every stable release of MassBank-data. To discuss: compound information only (=> relatively easy) or mappings...

schymane