Next-Gen NMR Prediction and Analysis: A Cutting-Edge Tool for High-Precision Structure Identification
- HQS-NextNMR -
Goal
Our project aims to revolutionize Nuclear Magnetic Resonance (NMR) analysis, enhancing its application in diagnostics and personalized medicine. By leveraging advanced quantum simulations, we seek to improve the speed and accuracy of NMR analysis, for both high-field and low-field devices. This will make NMR analysis more accessible by broadening the usability of more affordable low-field NMR devices. Additionally, our software will facilitate more efficient analysis of complex biological mixtures, such as blood and urine, ultimately paving the way for individualized therapies.
Motivation
NMR is a powerful tool for identifying molecules, widely used in chemistry and the pharmaceutical industry for drug discovery and quality control. However, the manual interpretation of NMR spectra, particularly in the case of mixtures, poses significant challenges. This complexity is even more difficult to manage when using low-field NMR, which is the more cost-effective option. The advantage of analysing mixtures with compact, low-field NMR instruments will enable the application of NMR in personalised medicine.
Approach
In previous grant-funded projects, we have developed a spectrum prediction workflow that calculates NMR parameters and generates spectra for various spectrometer frequencies (see below). In the EIC Transition project, we aim to refine the parameter calculation step to enhance precision across diverse molecular structures. A key component of our approach is the development of an advanced mixture analysis tool that will assist in analyzing biological probes. As we progress, we will incorporate machine learning-driven structure identification, complemented by a verification step that compares with ab-initio predictions. This dual approach ensures high accuracy and explainability, addressing the limitations of existing AI solutions in the NMR prediction space.
Key Facts
Runtime:
March 2025 - February 2027
Granting authority:
European Innovation Council and SMEs Executive Agency
Call:
HORIZON-EIC-2024-TRANSITION-01
Coordinator and single Beneficiary:
HQS QUANTUM SIMULATIONS GMBH
Budget:
2 499 990.63€
Funded by the European Union. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or European Innovation Council and SMEs Executive Agency (EISMEA). Neither the European Union nor the granting authority can be held responsible for them.
Ab-Initio Calculations as Basis
The advanced technical features and precision in NMR analysis of our prototype analysis tool HQSpectrum are the essential groundwork for the HQS-NextNMR project. By utilizing ab initio calculations, HQSpectrum provides highly accurate predictions of NMR parameters, which are essential for interpreting complex molecular structures. This precision is crucial for the HQS-NextNMR project, and will be further developed for low-field magnetic resonance to expand the range of applications of benchtop NMR devices.
