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

Organic sulfur compounds (OSCs) are\nimportant components of petroleum,\nwhich have attracted the attention of both upstream and downstream\nof the petroleum industry for decades. Here, we introduce PetroSulfur,\na database providing gas chromatography–mass spectrometry (GC–MS)\ndata of OSCs in petroleum. In this work, the OSCs in representative\ncrude oils as well as naphtha and diesel fractions were well characterized\nthrough the methylation/demethylation and column chromatography separation,\nfollowed by GC and GC–MS analyses. A total of 1133 individual\nOSC compounds were included in the database, which were divided into\n10 major categories and 27 subcategories. Furthermore, a total of\n138 chromatograms and 912 mass spectra were provided. All of the data\nwere uploaded to a self-built MySQL database, and Python Flask is\nused for server operation and management. The users can use the PetroSulfur\ndatabase to retrieve data according to the OSC information, including\nname, formula, molecular weight, characteristic ion, and SMILES code.\nThe PetroSulfur database also provides an online chromatogram set,\nwhich allows direct viewing of the chromatograms and the identifiable\nOSCs therein according to the target OSC type. The PetroSulfur database\nwill become a powerful and convenient reference for researchers in\nthe field of petroleum chemistry to analyze and research OSCs in petroleum.\nThe database Web page is now available online: https://pec.cup.edu.cn/PetroSulfur/.