Title:    Diffusion and Multiway Analysis for NMR Mixture Problems

Time:   2026-04-10 09:00

Lecturer:  Prof. Mathias Nilsson

University of Manchester, UK

Venue:    Room 202, Lu-Jiaxi Building

Abstract：

NMR spectroscopy is a powerful tool for molecular structure and dynamics, but faces major challenges with complex mixtures. Conventional analysis typically requires physical separation before identification.

Here we show that component spectra can be directly extracted from intact mixtures, even with severe ¹H peak overlap, using two complementary strategies: diffusion-ordered spectroscopy (DOSY) and multivariate/multiway analysis including PARAFAC models. DOSY uses diffusion differences to separate species, while chemometric and tensor decomposition methods resolve remaining ambiguities, especially for dynamic systems such as reaction monitoring.

Examples demonstrate practical combined workflows supported by dedicated software including GNAT, enabling efficient mixture analysis without prior separation.

Bio of the Lecturer：

Mathias Nilsson obtained his BSc in Food Chemistry from the Linnaeus University, Sweden (1993), and subsequently his PhD in Food Science (supervised by Per Åman) from the Swedish University of Agricultural Sciences (1999), Uppsala Sweden. He later spent two years as a postdoctoral research associate in Aveiro, Portugal (2002-2003), working in Food Science and NMR. In 2004 he moved to Manchester where he spent three years as a postdoctoral research associate and in 2007 he was awarded an EPSRC Advance Research Fellowship. In 2012 he became Lecturer, 2013 Reader and 2018 Professor of Physical Chemistry. Between 2012 and 2015 he held a joint position as Associate Professor in NMR spectroscopy at the University of Copenhagen (Denmark). His current research interest includes the development and application of novel methods in liquids NMR spectroscopy.