MassBank <=> PubChem Deposition/Annotation Repository

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, 20250502: ACES InChIKeys added manually. 20251024: now automated.本仓库用于交换质谱库（MassBank）记录与物质信息，以生成适用于PubChem数据库（PubChem）的提交文件与注释文件。 配套代码可访问于：https://gitlab.com/uniluxembourg/lcsb/eci/pubchem/-/tree/master/massbank_eu 致谢： LCSB-ECI：Anjana Elapavalore、Todor Kondic、Emma Schymanski PubChem数据库：Jeff Zhang、Paul Thiessen、Ben Shoemaker、Evan Bolton MassBank联盟：Rene Meier、Steffen Neumann、Tobias Schulze 备注：20230419版本的文件移除了2022.12发布版中的已弃用记录，且仍为ACES记录手动添加了国际化学标识键（InChIKey），标注为NA以用于注释；所有记录均已包含在提交文件中。唯一物质文件未发生变更，但注释集中移除了近200条已弃用记录。20230908、20231129、20240610、20241126、20250502版本：均为ACES记录手动添加了国际化学标识键。20251024版本：现已实现自动化添加。