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The competence network of the NPS VeriQon project consists of six collaborative partners. The Federal Criminal Police Office (BKA) in the form of the Forensic Science Institute (KT 43 and KT 45), Sciformation Consulting GmbH, Quantistry GmbH and the Free University of Berlin in the form of the Paulus group represent the four partners. In addition, there are the associated partners with Metrohm AG (Raman) and the Schleswig-Holstein State Office of Criminal Investigation (LKA-SH) in the form of the Forensic Institute (SG 432) as coordinator of the ADEBAR and ADEBAR plus project.
The German Federal Criminal Police Office (BKA) has been involved in the analysis of drugs for more than 50 years, using state-of-the-art analytical techniques. It is the central service provider in Germany for the structural elucidation of new psychoactive substances as well as for the distribution of analytical data to other institutes. The BKA chairs the working group "Databases" within the ENFSI Drugs Working Group and is the project coordinator for the global platform "NPS Data Hub". Through numerous collaborations, it is well networked with the most important international institutes in the field of drug analysis.
The BKA leads the specification and the overall concept of the project and provides the data basis in cooperation with the project partners. In addition, the BKA takes over the international coordination and supports Sciformation Consulting GmbH in the creation of an interface to mobile Raman spectrometers. The main tasks of the BKA in cooperation with the other partners are the development of evaluation criteria and the validation workflow (quality control of the data) as well as the creation of user tests and the optimization of the graphical user interface.
Sciformation Consulting GmbH develops scientific software, especially in the field of chemistry and related areas. Since 2016, Sciformation Consulting GmbH develops the NPS Data Hub based on the Electronic Lab Notebook Sciformation ELN to facilitate the exchange of information and spectra on designer drugs between international partner organizations. (Launched in collaboration with the German Federal Criminal Police Office (BKA), National Institute of Standards and Technology (NIST, USA) and the Drug Enforcement Administration (DEA, USA)).
Quantistry GmbH offers the world's most intuitive cloud-based simulation platform for industrial chemical and materials science R&D for automated simulation of material properties using state-of-the-art quantum chemistry, machine learning and artificial intelligence methods. For example, industrial customers can develop new products, such as battery materials, faster, cheaper and more sustainably than ever before. In the NPS VeriQon project, the mandatory sub-steps (generation of conformers, calculation of solvent effects, calculation of spectra, data analysis, etc.) for simulating the spectroscopic properties of NPS are to be further developed and fully automated.
The Paulus group of the Free University of Berlin deals with various research questions on quantum chemical prediction of properties of molecules and materials and supports experimental research groups in validating, predicting and analyzing their experimental results using quantum chemical simulations.
For this purpose, different methods ranging from approximated density functional methods to highly accurate correlation methods are used (in-silico methods). A special focus of the research is the quantum chemical simulation of molecule-substrate interactions and spectroscopic properties.
https://www.bcp.fu-berlin.de/en/chemie/chemie/forschung/PhysTheoChem/-agpaulus/index.html
Metrohm AG offers state-of-the-art portable Raman spectrometers, standoff solutions and laboratory instruments for forensic investigation, and for the identification of drugs, explosives and hazardous substances for reliable performance in the field for police, security forces and special units. The Raman spectrometers of Metrohm AG use the molecular fingerprint of a substance to quickly and reliably determine its identity in just a few seconds. Headquartered in Herisau, Switzerland, Metrohm AG today has subsidiaries in more than 80 countries and offers high-tech solutions in the fields of titration, ion chromatography, electrochemistry and spectroscopy.
The State Bureau of Criminal Investigation Schleswig-Holstein (LKA-SH) provides the bridge to the ADEBAR project. The ADEBAR project involves representatives from six state criminal investigation departments, customs, and two universities. The project is now the most important source of NPS data in Europe.
