Cross Disciplinary Analytical Chemistry

High resolution NMR spectroscopy and FTICR mass spectrometry for the characterisation of complex mixtures, first starting with Scotch Whisky in my PhD, then moving on to environmental and biological samples. Experiment design, sample preparation method development, instrument development and optimisation, data analysis, visualisation and interpretation. Machine learning and software development for data analysis.

Fourier Transform Mass Spectrometry

Led the upgrade of the 21 Tesla FTICR MS with a hybrid Q-Orbitrap (Exploris 480), including instrument design, software development, method optimisation, and project management.

Method development for FTMS instruments - ionisation sources, instrument optimisation and automation, signal processing, data analysis toolkits.

Nuclear Magnetic Resonance

Method development for high resolution liquid state NMR spectroscopy, including solvent suppression techniques, novel approaches for isotopically enriched complex mixtures, and automated data acquisition and analysis.

Separations

Evaluation and optimisation of offline sample separations, including solid-phase extraction for salty complex biological and environmental samples with a focus on retaining polar metabolites

Development and implementation of online liquid chomratographic separations for mass spectrometry, for nano-flow lipidomics, nano-flow native top down proteomics, and high flow comprehensive metabolomics.

Data Science and Software

Co-developer of CoreMS, a Python based mass spectrometry processing framework. Developed and implemented algorithms and workflows for automated end-to-end pipelines.

Developed and assisted on software for instrument optimisation and automation and data analysis and visualisation toolkits.

In-depth analysis on big datasets, including all-pixel mass spectrometry imaging data and large cohort NMR and FTMS datasets.

Complex biological and environmental mixtures

PhD on the chemistry of Scotch Whisky, with a focus on maturation processes and product protection.

6+ years experience on dozens of environmental and biological research projects, ranging from microbes and minerals to soils and plants

Further research in lignin, biofuels, historic dyes, and animal metabolomics.