Mass spectrometry-led catalyst discovery

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Catalysts increase the rate of chemical reactions, but are not themselves consumed in the process. They work by providing an alternative pathway for reaction through an increased number of steps, all of which are faster than the uncatalyzed reaction and that ultimately regenerate the catalyst again. A huge proportion of industrially-important reactions at all scales use catalysts; they frequently enable transformations that would otherwise be impossible; they make reactions cleaner and faster; and they generate significantly less waste (their "atom economy", or proportion of atoms in starting materials that end up in products, is often very high). Modern catalysts are often extraordinarily effective, with tiny quantities generating enormous amounts of product. While this efficiency is unquestionably a good thing, it also creates a problem - how do we study catalytic reactions under relevant conditions when only a tiny amount of the mixture is interesting?**We have developed novel methodologies to study catalytic reactions using a technique that was principally the preserve of scientists studying large biomolecules such as proteins: electrospray ionization mass spectrometry (ESI-MS). We will use it to study the difficult problems in catalysis by using it to inspect the identity and abundance of intermediates while simultaneously measuring the progress of reactions using complementary methods capable of examining the abundant species in solution (primarily the quantity of starting materials and products). The ability to probe intermediates directly also opens up opportunities for the discovery of new catalysts and new transformations. While numerous other research groups are captivated by similar problems, our approach will give us a considerable competitive advantage: by using one set of tools to measure the major components (reactants, products, typically at molar concentrations) while using ESI-MS to probe the minor components (catalytic intermediates, resting states, typically at milli- to micromolar concentrations), we will be able to operate across six orders of magnitude or more of dynamic range. In doing so, we will obtain unprecedented insight into the way in which reactions proceed, and we will use our understanding to rationally improve catalysts and to develop new ways of transforming chemicals that are cleaner, faster and more efficient.