title: KOALA: a program for the processing and decomposition of transient spectra.
abstract: Extracting meaningful kinetic traces from time-resolved absorption spectra is a non-trivial task, particularly for solution phase spectra where solvent interactions can substantially broaden and shift the transition frequencies. Typically, each spectrum is composed of signal from a number of molecular species (e.g., excited states, intermediate complexes, product species) with overlapping spectral features. Additionally, the profiles of these spectral features may evolve in time (i.e., signal nonlinearity), further complicating the decomposition process. Here, we present a new program for decomposing mixed transient spectra into their individual component spectra and extracting the corresponding kinetic traces: KOALA (Kinetics Observed After Light Absorption). The software combines spectral target analysis with brute-force linear least squares fitting, which is computationally efficient because of the small nonlinear parameter space of most spectral features. Within, we demonstrate the application of KOALA to two sets of experimental transient absorption spectra with multiple mixed spectral components. Although designed for decomposing solution-phase transient absorption data, KOALA may in principle be applied to any time-evolving spectra with multiple components.
authors.affiliation: School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.
authors.forename: Michael P
authors.initials: MP
authors.lastname: Grubb
authors.affiliation: School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Orr-Ewing
authors.affiliation: School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.
authors.forename: Michael N R
authors.initials: MN
authors.lastname: Ashfold