Application of Chemometric Methods to Devolve Co-Eluting Peaks in GC-MS of Fuels to Improve Compound Identification: Final Report
Technical Report,01 Dec 2016,01 Dec 2017
NAVAL RESEARCH LAB WASHINGTON DC WASHINGTON United States
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Fuel stability and performance problems are often due to the presence of trace levels of contaminants or other minor changes in composition. Detailed compositional analyses of suspect fuels are often critical to the determination of the causes of the problems at hand. Sensitive methods to compare fuel compositions via GC-MS methods are available, but the detailed compositional analyses of complex fuels are fundamentally limited by the chromatographic resolutions of these methods. Specifically, insufficient chromatographic resolution negatively impacts the quality of downstream compound identifications generated by the database searches utilized to identify chemical compounds via the Navys FCAST software. The chemometric techniques of EWFA and MCR, NIST database match quality metric comparisons, and other associated algorithms were thus incorporated into an automated GC-MS peak deconvolution strategy suitable for use in software such as the FCAST, allowing for the more accurate and precise determinations of fuel compositions.