Statistical Validation of Absolute Configuration Assignment
in Vibrational Optical Activity
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Abstract
Chiroptical spectroscopy usually requires theoretically computed
spectra to assist in the elucidation of the absolute configuration
of samples for which experimental spectra have been recorded. Due
to the inherently different nature of these two types of spectra,
perfect agreement is quasi impossible. Several methods exist to quantify
the degree of similarity between the two spectra, but rather limited
work has been done to evaluate the robustness of the similarity between
theory and experiment. In this work, a novel method is described to
determine the statistical significance of the numerical degree of
similarity between experimental and calculated vibrational circular
dichroism spectra and to offer valuable support for performing absolute
configuration assignments. The approach is successfully applied to
a number of quinolizidine alkaloids