We have used mass spectrometry-based metabolomics to address problems in natural products and to answer biological questions. One of the ways in which we used metabolomics was to understand the chemical diversity produced by bacteria isolated from marine habitats. We then leveraged that information to make informed decisions about designing a small molecule screening library. We published a proof of concept on this topic¹. However, there were limitations with our early work. Importantly, there were no good methods available for analyses of large untargeted metabolomic datasets. We developed a program called HCAPCA to solve that problem and enable analyses of large datasets².

1. Hou, Y.; Braun, D. R.; Michel, C. R.; Klassen, J. L.; Adnani, N.; Wyche, T. P.; Bugni, T. S., Microbial Strain Prioritization Using Metabolomics Tools for the Discovery of Natural Products. Anal. Chem. 2012, 84 (10), 4277-4283.
2. Chanana, S.; Thomas, C. S.; Zhang, F.; Rajski, S. R.; Bugni, T. S., hcapca: Automated Hierarchical Clustering and Principal Component Analysis of Large Metabolomic Datasets in R. Metabolites 2020, 10 (7).