title: Raman spectroscopic characterisations and analytical discrimination between caffeine and demethylated analogues of pharmaceutical relevance.
abstract: The FT Raman spectrum of caffeine was analysed along with that of its demethylated analogues, theobromine and theophylline. The similar but not identical structures of these three compounds allowed a more detailed assignment of the Raman bands. Noticeable differences in the Raman spectra of these compounds were apparent and key marker bands have been identified for the spectroscopic identification of these three compounds.
authors.affiliation: Chemical and Forensic Sciences, The School of Pharmacy, University of Bradford, Bradford BD7 1DP, UK. h.g.m.edwards@bradford.ac.uk
authors.forename: H G M
authors.initials: HG
authors.lastname: Edwards
authors.forename: T
authors.initials: T
authors.lastname: Munshi
authors.forename: M
authors.initials: M
authors.lastname: Anstis
mesh_terms: D000470:Alkaloids / Q000737:chemistry; D002110:Caffeine / Q000031:analogs & derivatives* / Q000737:chemistry* / Q000494:pharmacology; D008956:Models, Chemical; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013805:Theobromine / Q000737:chemistry*; D013806:Theophylline / Q000737:chemistry*; D019820:Xanthine / Q000737:chemistry
chemical_list: D000470:Alkaloids; D019820:Xanthine; D002110:Caffeine; D013806:Theophylline; D013805:Theobromine