A computer-implemented method of determining molecular structures of organic molecules in a geological formation, the method being implemented in a computer system comprising one or more physical processors configured to execute computer program modules, the method comprising: obtaining a plurality of chemical shift spectra (12,14) derived from nuclear magnetic resonance measurements taken at the geological volume of interest for a plurality of different lengths of a mixing time, wherein a given chemical shift spectrum has been derived from nuclear magnetic resonance measurements for a mixing time that corresponds to the given chemical shift spectrum; applying a transformation (16, 30) to the plurality of chemical shift spectra that yields a multi-dimensional distribution of intensity as a function of chemical shift and one or more dynamic parameters of the nuclear magnetic resonance measurements, wherein the transformation is applied individually to separate sets of chemical shift measurements having common chemical shift values such that the transformation comprises for a given chemical shift value: obtaining, from across the plurality of chemical shift spectra, the measurements of intensity at the given chemical shift value and the values of the mixing time at which the measurements were obtained; and inverting the measurements of intensity at the given chemical shift to provide intensity as a function of the one or more dynamic parameters for the given chemical shift, wherein such inversion comprises performance of a Laplace transform; and determining molecular structures (24, 38) of the organic molecules in the geological formation based on an analysis of the multi-dimensional distribution of intensity. obtaining a plurality of chemical shift spectra (12,14) derived from nuclear magnetic resonance measurements taken at the geological volume of interest for a plurality of different lengths of a mixing time, wherein a given chemical shift spectrum has been derived from nuclear magnetic resonance measurements for a mixing time that corresponds to the given chemical shift spectrum; applying a transformation (16, 30) to the plurality of chemical shift spectra that yields a multi-dimensional distribution of intensity as a function of chemical shift and one or more dynamic parameters of the nuclear magnetic resonance measurements, wherein the transformation is applied individually to separate sets of chemical shift measurements having common chemical shift values such that the transformation comprises for a given chemical shift value: obtaining, from across the plurality of chemical shift spectra, the measurements of intensity at the given chemical shift value and the values of the mixing time at which the measurements were obtained; and inverting the measurements of intensity at the given chemical shift to provide intensity as a function of the one or more dynamic parameters for the given chemical shift, wherein such inversion comprises performance of a Laplace transform; and obtaining, from across the plurality of chemical shift spectra, the measurements of intensity at the given chemical shift value and the values of the mixing time at which the measurements were obtained; and inverting the measurements of intensity at the given chemical shift to provide intensity as a function of the one or more dynamic parameters for the given chemical shift, wherein such inversion comprises performance of a Laplace transform; and determining molecular structures (24, 38) of the organic molecules in the geological formation based on an analysis of the multi-dimensional distribution of intensity.