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Diamondoid compounds are widely used to reflect thermal maturation of high mature source rocks or oils and oil cracking extents. However, diamondoids and thiadiamondoids were demonstrated to have newly been generated and decomposed in our hydrothermal pyrolysis of crude oil and TSR experiments. Our results show that adamantanes and diamantanes are generated primarily within the maturity range 0.48–2.1% and 1.2–3.0% EasyRo, respectively. Their formation is enhanced and the decomposition of diamantanes obviously lags at elevated temperatures compared with anhydrous experiments. MDI, EAI, DMAI-1, DMDI-2 may serve as reliable maturity proxies at &gt; ca.1.0% EasyRo, and other isomerization indices (TMAI-1, TMAI-2 and DMAI-2) are effective for the highly mature organic matter at EasyRo &gt; 2.0%. The extent of oil cracking (EOC) calculated from the broadly used (3- + 4-) MD method (Dahl et al. in Nature 399:54–56, 1999) is proven to overestimate, especially for highly cracked samples due to the new generation of (3- + 4-) MD. Still, it can be corrected using a new formula at   2.62% EasyRo compared with thermal chemical alteration (TCA). More studies are needed to assess specific mechanisms for the formation of thiadiamondoids under natural conditions.

Diamondoids and thiadiamondoids generated from hydrothermal pyrolysis of crude oil and TSR experiments