MassBank <=> PubChem Deposition/Annotation Repository

DOI10.5281/zenodo.14226474Zenodo14226474MaRDI QIDQ6705732FDOQ6705732

Dataset published at Zenodo repository.

Pubchem Team, Emma Schymanski, Anjana Elapavalore, Massbank Consortium, Todor Kondic, Lcsb-Eci

Publication date: 26 November 2024

Copyright license: Creative Commons Attribution 4.0 International

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.com/uniluxembourg/lcsb/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 change, but close to 200 deprecated records were removed from the annotation set. 20230908, 20231129, 20240610, 20241126: ACES InChIKeys added manually.

This page was built for dataset: MassBank <=> PubChem Deposition/Annotation Repository