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