Published June 6, 2023
| Version MassBank-data release-2023.06
Dataset
Open
MassBank <=> PubChem Deposition/Annotation Repository
Creators
- 1. LCSB, Uni Luxembourg
- 2. NIH/NLM/NCBI
Description
This is a repository to exchange MassBank record and substance information to create deposition and annotation files in PubChem.
Supporting code in: https://gitlab.lcsb.uni.lu/eci/pubchem/-/tree/master/massbank_eu
Credits:
- LCSB-ECI: Anjana Elapavalore, Todor Kondic, Emma Schymanski
- PubChem: Jeff Zhang, Paul Thiessen, Ben Shoemaker, Evan Bolton
- MassBank Consortium: Rene Meier, Steffen Neumann, Tobias Schulze
Note: 20230419 files removes deprecated records from the 2022.12 release and still has InChIKeys added manually for ACES records (listed as NA) for annotation; all are present in the deposition. The unique substance file did not changed, but close to 200 deprecated records were removed from the annotation set.
Files
MASSBANK_DATA_SUMMARY_MSMS_20230605.csv
Additional details
Related works
- Is supplement to
- https://massbank.eu/MassBank/ (URL)
- https://pubchem.ncbi.nlm.nih.gov/ (URL)