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KOALA: A program for the processing and decomposition of transient spectra

Research output: Contribution to journalArticle

Original languageEnglish
Article number064104
Number of pages7
JournalReview of Scientific Instruments
Volume85
Issue number6
Early online date26 Jun 2014
DOIs
DateE-pub ahead of print - 26 Jun 2014
DatePublished (current) - Jun 2014

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. (C) 2014 AIP Publishing LLC.

    Research areas

  • MULTIVARIATE CURVE RESOLUTION, LENS SPECTROSCOPY, TARGET ANALYSIS, CHEMOMETRICS

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  • KOALA RSI 2014

    Rights statement: Copyright (2014) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Rev. Sci. Instrum. 85, 064104 (2014) and may be found at http://dx.doi.org/10.1063/1.4884516

    Accepted author manuscript, 1 MB, PDF document

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