Raw data for: "Sulfur isotopic composition of gas-phase organic sulfur compounds provides insights into the thermal maturation of organic-rich rocks" to be published in Geochimica et Cosmochimica Acta
Description
The attached data is the raw data used in the paper-"Sulfur isotopic composition of gas-phase organic sulfur compounds provides insights into the thermal maturation of organic-rich rocks", accepted for publication in Geochimica et Cosmochimica Acta. In this work, we study the formation pathways of Volatile Organic Sulfur Compounds (VOSC), their specific sulfur isotope (d34S) values, and interaction with organic-rich sedimentary rock (or ‘source rock’) from the Ghareb Formation, a Type II-S source rock deposited in an upwelling marine environment. The source rock was exposed to laboratory controlled thermal maturation. We used a semi-open, non-isothermal pyrolysis system between 200 and 440 °C, and analyzed the molecular composition and compound specific d34S value of the evolved gases. For independent comparison, Quantum chemistry calculations (ab-initio) for S isotope exchange between H2S and representative VOSC were also included. All experimental and ab-intio calculated data is supplied in the attached file. First, the reader can find the first three tables provided in the published paper (Table 1-3). Afterward, additional data is provided, which in the text is referred as supplementary. Tables S1-S5 are the optimized coordinates for molecular structures obtained by ab-initio quantum calculations as described in the paper. Table S6 shows the vibrational temperatures obtained from the Gaussian 09 program and used to calculate the equilibrium constants for the equilibrium isotopic effect between the different organic sulfur compounds used in the study and co-existing H2S and given in table S7. Table S8 contains the amount of the major gas composition in the rock used for the experiment.