HRMS High Resolution Mass Spectrometry Dataset

The dataset was published in 2025 by researchers from the Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences and other institutions as part of the paper "Discovering organic reactions with a machine-learning-powered deciphering of tera-scale mass spectrometry data"The data generated by the study has been published in Nature Communications.

The dataset also contains a 9 GB mass spectrometry data ZIP archive covering all the products mentioned that were discovered. In addition, it also adds additional reaction mass spectrometry data that can be used to test the capabilities of the developed search engine. Due to confidentiality or intellectual property considerations, the search data lists that did not find results cannot be shared publicly.