The chemical complexity and diversity of an Athabasca asphaltene sample was described using a series of molecular representations. The molecular representations were created with a Monte Carlo construction method that represented molecules with a series of aromatic and aliphatic groups. After the groups were randomly sampled for a molecule, a connection algorithm linked them together to form molecules consisting of aromatic groups connected by aliphatic chains and thioethers. A sequential nonlinear optimization algorithm was used to select a small subset of molecules that were consistent with elemental, molecular weight, and NMR spectroscopy (both 13C and 1H) data. To accurately represent the analytical data for the asphaltene sample, a minimum of five molecules was needed. On the basis of the results of the sequential optimization, at least 50 molecules in the starting population were required to produce an analytically consistent molecular representation.

Solid-state NMR methods common to the analysis of polymers and other rigid solids are utilized for the study of kerogen, bitumen, and the organic content in source rocks. The use of straightforward nondestructive techniques, primarily employing solid-state NMR, is shown to provide useful information about both individual samples and changes between samples that cover a range of thermal maturities of type II kerogen. In addition to aromatic fraction and chemical structure, one of the most striking changes to isolated kerogen with maturity is the distribution of pore sizes, studied with both 129Xe NMR and complementary nitrogen physisorption, that may help to understand the process of bitumen generation. Ultimately, direct in situ analysis of source rock samples that allow kerogen and bitumen to be distinguished is desirable, as it would eliminate the time and effort to isolate and prepare kerogen samples. By proper consideration and removal of the background, we find that a clear 13C NMR signal can be obtained from source rock with total organic carbon weight as low as 2%. Simple 1H NMR methods are shown to quickly provide a qualitative measurement of the bitumen in source rocks, while 13C cross-polarization is found to be an easy method to distinguish kerogen from bitumen.

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