PetroSulfur: A Gas Chromatography and Mass Spectrometry Database of Organic Sulfur Compounds in Petroleum

Organic sulfur compounds (OSCs) are important components of petroleum, which have attracted the attention of both upstream and downstream of the petroleum industry for decades. Here, we introduce PetroSulfur, a database providing gas chromatography–mass spectrometry (GC–MS) data of OSCs in petroleum. In this work, the OSCs in representative crude oils as well as naphtha and diesel fractions were well characterized through the methylation/demethylation and column chromatography separation, followed by GC and GC–MS analyses. A total of 1133 individual OSC compounds were included in the database, which were divided into 10 major categories and 27 subcategories. Furthermore, a total of 138 chromatograms and 912 mass spectra were provided. All of the data were uploaded to a self-built MySQL database, and Python Flask is used for server operation and management. The users can use the PetroSulfur database to retrieve data according to the OSC information, including name, formula, molecular weight, characteristic ion, and SMILES code. The PetroSulfur database also provides an online chromatogram set, which allows direct viewing of the chromatograms and the identifiable OSCs therein according to the target OSC type. The PetroSulfur database will become a powerful and convenient reference for researchers in the field of petroleum chemistry to analyze and research OSCs in petroleum. The database Web page is now available online: https://pec.cup.edu.cn/PetroSulfur/.