Combining computational and experimental approaches to select chromophores to enable the detection of fatty acids via HPLC
Royal Society of Chemistry
Centre for Integrative Metabolomics and Computational Biology / School of Science
One of the authors (J. P.) is thankful for the award of an RMIT PhD Scholarship and a Commonwealth Scientic and Indus- trial Research Organisation (CSIRO) top-up scholarship (grant number 13/03634). The computational work was supported by the Multi-modal Australian ScienceS Imaging and Visualisation Environment (MASSIVE) (http://www.massive.org.au) and was undertaken with the assistance of resources and services from the National Computational Infrastructure (NCI), which is supported by the Australian Government, and by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia.
This paper outlines a protocol, which combines quantum mechanics calculations and experimental synthesis, to enable systematic selection of suitable chromophores based on their stability of fluorescence and efficiency of the chemical reaction. The experimental conditions were optimised for the esterification of fatty acids with the most effective chromophore, 5-(4-(diphenylamine)phenylthiopheny-2-yl)methanol.