Mapping Molecular Perturbations
by a New Form of Two-Dimensional
Spectroscopy
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Abstract
We propose a new general form of two-dimensional spectroscopy
where
the indirect “evolution” dimension is derived using
the Radon transform. This idea is applicable to several types of spectroscopy
but is illustrated here for the case of NMR spectroscopy. This “projection
spectroscopy” displays characteristic correlation peaks that
highlight perturbations of chemical shifts caused by temperature,
pressure, solvent, molecular binding, chemical exchange, hydrogen
bonding, pH variations, conformational changes, or paramagnetic agents.
The results are displayed in a convenient format that allows the chemist
to see all of the chemical shift perturbations at a glance and assess
their rates of change and directions. As a proof of principle, we
present two simple, practical examples that display two-dimensional
representations of the effects of temperature and solvent on NMR spectra