Analysis for complex time series spectral data

ReactionSleuth includes a visual "peakpicker" tool for setting up simple absorbance/time trendlines.

When time-varying spectroscopic data is available in a multifile format, ReactionSleuth offers a simple but powerful visual interface for a range of reaction analysis tools. ReactionSleuth displays the multifile as a 3D object which can be rotated and re-scaled to let you pick up reaction trends visually.

ReactionSleuth is a toolbox for analyzing spectroscopic reaction data. Complex features can be analysed using Peakfitting models created in GRAMS® to deconvolute complex spectra and generate trendlines based on individual peak areas. The PCA/Iterative Target Transformation capability allows you to extract principal components and synthetic spectra from highly complex data sets, along with trendlines showing their changing contribution over the course of the reaction.

The synthetic spectra can be subtracted from the 3D display to reveal hidden details of the reaction for visual inspectrion. In this example, the synthetic spectrum corresponding to the solvent has been subtracted.

The synthetic spectra and associated trendlines calculated by the PCA/Iterative target transform method can be compared to known spectra of solvent, reactants, etc.
The PCA/Target Transformation method used in ReactionSleuth is described in the following paper:

Resolution of Mixture Components by Target Transformation Factor Analysis and Determinant Analysis for the Selection of Targets, X Liang, J E. Andrews, and JA de Haseth, Anal. Chem. 1996, 68, 378-385