Application of Chemometric Methods to Devolve Co-Eluting Peaks in GC-MS of Fuels to Improve Compound Identification: Final Report
Abstract
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 cause(s) of the problem(s) 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 Navy's 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 12, 2018
- Accession Number
- AD1048505
Entities
People
- Jeffrey A. Cramer
- Kristina M. Myers
- Mark H. Hammond
- Robert E. Morris
- Thomas N. Loegel
Organizations
- United States Naval Research Laboratory