Abstract Surface enhanced Raman spectroscopy or scattering, is an old analytical technique having multiple applications, but it still remains with great challenges. The complex physical and chemical processes involved results in difficulties for modelling and experimentation. In this work, numerical results of surface enhanced Raman spectroscopy spectra for some systems of interest in nanoscience and nanotechnology, monochlorobiphenyl isomers, graphene, magnetite and graphene oxide, are presented and discussed. A single gold nanoparticle and a dimer gold nanoparticle were utilized as surface-enhanced Raman spectroscopy substrates. The possibility of predicting structural properties of graphene oxide from comparison between its experimental and simulated Raman spectra is discussed. A relation between the enhancement factor for the G band of graphene oxide and the radius of a spherical nanoparticle dimer of gold, is suggested.