Workshop NMRPM 2025

Quantitative NMR of Complex Mixtures Enabled by Advanced Post-Processing Tools

The workshop will focus on the quantitative NMR analysis of complex mixtures with known and unknown components. Two methods will be presented: a quantum chemical approach for mixtures with known components but unknown composition and a machine learning based approach for the elucidation of completely unknown mixtures. 

The workshop will be divided into two parts. Both parts will start with a short introduction to the necessary NMR experiments and the respective post-processing tool. This will be followed by a hands-on part where experiments will be performed on benchtop NMR spectrometers and analysed using the post-processing tools. Further informations will follow.

Part 1: Automated Quantitative Analysis of Complex Mixtures by Benchtop NMR using a Quantum Mechanical NMR Model

Daniel J. Holland¹, Billy Salgado^2,3, Kerstin Münnemann^2,3

Abstract Workshop Part 1

Part 2: Automated NMR Fingerprinting of Unknown Mixtures using Machine Learning

Thomas Specht^2,3, Jens Wagner^2,3, Fabian Jirasek^2,3

Abstract Workshop Part 2

¹Department of Chemical and Process Engineering, University of Canterbury, New Zealand

²Laboratory of Engineering Thermodynamics (LTD), RPTU Kaiserslautern, Germany

³Laboratory of Advanced Spin Engineering ‑ Magnetic Resonance (LASE‑MR), RPTU Kaiserslautern, Germany