Petroleum samples contain thousands of volatile and non-volatile components in their mixtures and their complete characterization is still one the most challenging analytical tasks of all time. Three general approaches can be used (and has been exploited in the past) to enhance characterization of complex mixtures. These three main tactics include (a) improvements to existing instrumentation1, (b) upgrades to data analysis methodologies2, and (c) better understanding and utilization of innate chemistry, such as the use of novel functional-group targeted derivatization procedures.  In this presentation, recently acquired mass spectrometry and ion mobility data that demonstrate the use of above-mentioned strategies for characterization of crude oil/petroleum and biofuel samples will be discussed.            Specifically, results from the analysis of different sample mixtures using radio-frequency ionization (RFI)3 coupled to a 9.4 tesla Fourier transform-ion cyclotron resonance (FT-ICR) mass spectrometer will be reported. Moreover, a novel procedure on the use of conventional Kendrick plots under high mass-resolution conditions, coupled with functional group targeted mass-deficient derivatization reagents, will be presented. It will be demonstrated that indiscernible differences in chemical compositions of complex sample mixtures can be successfully identified by judicious use of chemometric, derivatization and ion detection methods.  Reference (1)  Ryan P. Rodgers; Amy M. McKenna, Anal. Chem. 2011,  83, 4665�4687.(2)  N.J. Nielsen et al., J. Chromatogr. A, 2012,  1238, 121�127.(3)  Zekavat, B.; Solouki, T., Angew. Chem. Int. Ed. Engl., 2013,  52, 2426-2429.

Novel chemometric, derivatization, and ionization methods for analysis of complex petroleum and biofuel samples by mass spectrometry and ion mobility

247th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.