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Published April 19, 2023 | Version MassBank-data release-2022.12.v2
Dataset Open

MassBank <=> PubChem Deposition/Annotation Repository

Authors/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_20230419.csv

Files (71.1 MB)

Additional details

Related works

Is supplement to
https://massbank.eu/MassBank/ (URL)
https://pubchem.ncbi.nlm.nih.gov/ (URL)