Successful aspects of the project:

February 2023: Revision of the guidelines of the NPS Data Hub for users

January 2023: Upload Wizard to intuitively add compounds and analytical data to the NPS Data Hub

November 2022: Improvement of the graphical user interface (search functions, data structure, ...) of the NPS Data Hub

Ongoing aspects of the project:

Validation tool based on fragmentation in GC-MS spectrometry (EI-MS)

Investigation of trends in GC-MS spectrometry (EI-MS)

Development of comparison algorithms

Establishment of quantum mechanical simulations and methods

Integration of quantum mechanical methods into automated simulations

Collaboration with research groups and companies to create and use validation tools and simulation models (including: CFM-ID, HighResNPS, ENFSI - Drugs Working Group, DEA, NIST, Mestrelab, NFC Sweden)