Issue 23, 2019
From the journal:

Analytical Methods

Combining computational and experimental approaches to select chromophores to enable the detection of fatty acids via HPLC

Jessica Pandohee, ORCID logo *ae   Robert J. Rees,b   Michelle J. S. Spencer, ORCID logo c   Aaron Raynord  and  Oliver A. H. Jones ORCID logo a  

* Corresponding authors

a Australian Centre for Research on Separation Science (ACROSS), School of Science, RMIT University, GPO Box 2476, Melbourne, VIC 3001, Australia

b Data61, CSIRO, Door 34, Goods Shed North, Village Street, Docklands, VIC 3008, Australia

c School of Science, RMIT University, GPO Box 2476, Melbourne, VIC 3001, Australia

d Centre for Organic Photonics and Electronics (COPE), School of Chemistry and Molecular Bioscience (SCMB), The University of Queensland, St. Lucia, Brisbane, QLD 4072, Australia

e Centre for Integrative Metabolomics & Computational Biology, School of Science, Edith Cowan University, Joondalup, WA 6027, Australia
E-mail: j.pandohee@ecu.edu.au
Tel: + 61 8 6304 5775

Abstract

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.

Graphical abstract: Combining computational and experimental approaches to select chromophores to enable the detection of fatty acids via HPLC

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Article information

DOI
https://doi.org/10.1039/C9AY00616H
Article type
Communication
Submitted
25 Mar 2019
Accepted
15 May 2019
First published
16 May 2019

Anal. Methods, 2019,11, 2952-2959

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Combining computational and experimental approaches to select chromophores to enable the detection of fatty acids via HPLC

J. Pandohee, R. J. Rees, M. J. S. Spencer, A. Raynor and O. A. H. Jones, Anal. Methods, 2019, 11, 2952 DOI: 10.1039/C9AY00616H

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