Analytical constraints on the structural features of humic substances

Statistics – Computation

Scientific paper

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Scientific paper

A rigorous calculation of the maximum fraction of aromatic carbon in humus or any other complex mixture of organic compounds is described. Input parameters include elemental composition, carboxyl content, carbonyl content, and an estimate of number-average molecular weight. The calculated upper limit constrains structural models that are based on interpretations of 13 C-NMR spectra or on the products of degradation reactions and also directly limits the phenolic content of a sample. Another computational method is described that yields good estimates of the actual levels of aromatic (and aliphatic) carbon in a humus sample. Even though the method is capable of estimating only the most probable level of aromatic carbon, the predicted values are surprisingly close to the experimental values that have been determined by 13 C-NMR spectroscopy.

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