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The data presented in this article is related to the research article entitled, “13C NMR Chemical Shift Assignments of Nitrated Benzo[a]pyrenes based on Two-dimensional Techniques and DFT/GIAO Calculations”, Kefa K. Onchoke, PeerJ., . The NMR spectral profiles of nitrated benzo[a]pyrenes is presented. Further, the article describes elution profiles of 1-, 3- and 6-NBaP, the acquisition of 1H and 13C NMR data and the J-Coupling constants (which are useful for the assignment of peaks via 2D HMQC and HMBC techniques). The data presented is useful for developing structure-activity relationships for other nitrated polycyclic aromatic hydrocarbons (NPAHs)



  • The data provides important information for identification of nitrated benzo[a]pyrenes (BaP) derivatives in environmental samples. The nitrated benzo[a]pyrenes derivatives are ubiquitous in environmental matrices such as soils, wastewater samples, drinking water resources, and air particulates.
  • The chromatographic elution profiles are important for identification and distinguishing of nitrated BaPs. This data can also be used for rationalizing structure-mutagenicity relationships in toxicological studies.
  • The data serves as a benchmark for other researchers analyzing mononitrated benzo[a]pyrene isomers generated from high temperature emissions.
  • The 13C NMR spectra is useful for referencing and identification of NPAHs prevalent in biosolids/wastewater sludge].



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