Computers are becoming more and more powerful, and are able to perform increasingly complex calculations. However, all that computer power is of no use unless we are able to understand what the computer is telling us.
Dr Carpenter compares his work to weather forecasting. "A simple forecast that lets one know whether to bring an umbrella or sunscreen on tomorrow’s journey is actually based on masses of numerical data and simulations. If the weather forecasting app on your phone just presented you with the millions of numbers underlying the forecast, it probably would not be very useful. The ability to transform data into a readily comprehensible form is a key step to making the most of what computers can do. We report a procedure for achieving that goal in our paper."
The team has designed a procedure and software package for visualising chemical reactions involving small molecules. It’s based on a technique called principal component analysis (PCA), which is well known in other contexts but has not previously been used on molecules of this size. The software, called PathReducer, analyses a sequence of structures and identifies the coordinate system that best characterizes the structural changes over the course of the reaction.
The work forms part of a larger, multi-institutional project called Chemistry and Mathematics in Phase Space (CHAMPS), which aims to bridge the gap between chemistry and mathematics. This interdisciplinary type of research is close to Dr Carpenter’s heart. "I have long been of the opinion that Nature cares little for the disciplinary boundaries that humans have invented", he says. "I particularly enjoy working on problems that fall in the gaps between the traditional scientific domains."
This article is free to read in our open access, flagship journal Chemical Science: Barry K. Carpenter et al., Chem. Sci., 2019, Advance Article. DOI: 10.1039/ C9SC02742D. You can access our 2019 ChemSci Picks in this article collection. Read more like this