Multiobjective evolutionary optimisation for surface-enhanced Raman scattering.
In most optimisation experiments, a single parameter is first optimised before a second and then third one are subsequently modified to give the best result. By contrast, we believe that simultaneous multiobjective optimisation is more powerful; therefore, an optimisation of the experimental conditions for the colloidal SERS detection of L-cysteine was carried out. Six aggregating agents and three different colloids (citrate, borohydride and hydroxylamine reduced silver) were tested over a wide range of concentrations for the enhancement and the reproducibility of the spectra produced. The optimisation was carried out using two methods, a full factorial design (FF, a standard method from the experimental design literature) and, for the first time, a multiobjective evolutionary algorithm (MOEA), a method more usually applied to optimisation problems in computer science. Simulation results suggest that the evolutionary approach significantly out-performs random sampling. Real experiments applying the evolutionary method to the SERS optimisation problem led to a 32% improvement in enhancement and reproducibility compared with the FF method, using far fewer evaluations.
Jarvis
Roger M
RM
School of Chemistry, University of Manchester, Manchester Interdisciplinary Biocentre, 131 Princess Street, Manchester, M1 7DN, UK. roger.jarvis@manchester.ac.uk
Rowe
William
W
Yaffe
Nicola R
NR
O'Connor
Richard
R
Knowles
Joshua D
JD
Blanch
Ewan W
EW
Goodacre
Royston
R
D003102:Colloids / Q000032:analysis; D003545:Cysteine / Q000032:analysis*; D013059:Spectrum Analysis, Raman / Q000295:instrumentation / Q000379:methods*
D003102:Colloids; D003545:Cysteine