KOALA: A program for the processing and decomposition of transient spectra
KOALA: A program for the processing and decomposition of transient spectra
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DOI：
10.1063/1.4884516
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发表时间：
2014-06-01
影响因子：
1.6
通讯作者：
Ashfold, Michael N. R.
中科院分区：
文献类型：
--
作者：
Grubb, Michael P.;Orr-Ewing, Andrew J.;Ashfold, Michael N. R.
从时间分辨吸收光谱中提取有意义的动力学痕迹是一项重要的任务，特别是对于溶液相光谱，其中溶剂相互作用可以大大加宽并移动跃迁频率。通常，每个光谱由来自许多分子种类的信号组成（例如，例如，在一个实施例中，激发态、中间复合物、产物种类）。另外，这些光谱特征的轮廓可随时间演变（即，信号非线性），进一步使分解过程复杂化。在这里，我们提出了一个新的程序，用于分解混合瞬态光谱到其单独的组分光谱和提取相应的动力学痕迹：KOALA（光吸收后观察到的动力学）。该软件结合了光谱目标分析与蛮力线性最小二乘拟合，这是计算效率，因为小的非线性参数空间的大多数光谱特征。内，我们展示了KOALA的应用，两套实验瞬态吸收光谱与多个混合光谱成分。虽然设计用于分解溶液相瞬态吸收数据，但KOALA原则上可应用于具有多个组分的任何随时间变化的光谱。(C)2014 AIP出版有限责任公司。
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.