Developments in FT‐ICR MS instrumentation, ionization techniques, and data interpretation methods for petroleomics

Because of the increasing importance of heavy and unconventional crude oil as an energy source, there is a growing need for petroleomics: the pursuit of more complete and detailed knowledge of the chemical compositions of crude oil. Crude oil has an extremely complex nature; hence, techniques with ultra‐high resolving capabilities, such as Fourier transform ion cyclotron resonance mass spectrometry (FT‐ICR MS), are necessary. FT‐ICR MS has been successfully applied to the study of heavy and unconventional crude oils such as bitumen and shale oil. However, the analysis of crude oil with FT‐ICR MS is not trivial, and it has pushed analysis to the limits of instrumental and methodological capabilities. For example, high‐resolution mass spectra of crude oils may contain over 100,000 peaks that require interpretation. To visualize large data sets more effectively, data processing methods such as Kendrick mass defect analysis and statistical analyses have been developed. The successful application of FT‐ICR MS to the study of crude oil has been critically dependent on key developments in FT‐ICR MS instrumentation and data processing methods. This review offers an introduction to the basic principles, FT‐ICR MS instrumentation development, ionization techniques, and data interpretation methods for petroleomics and is intended for readers having no prior experience in this field of study. © 2014 Wiley Periodicals, Inc. Mass Spec Rev 34: 248–263, 2015.