Development of Improved Automated GC-MS Analysis Software: Final Report
Technical Report,01 Oct 2017,30 Sep 2018
NAVAL RESEARCH LAB WASHINGTON DC WASHINGTON United States
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FCAST is a comprehensive software package that extracts a wide variety of information from GC-MS data using mathematical, statistical, and chemometric modeling strategies, which is invaluable when comprehensive fuel analyses are required but limited sample volumes are available. FCAST is a self-contained tool for rapid fuel identification and characterization and has been an invaluable resource in NRL fuel-based research programs, but the previous iteration of FCAST required additional development before DLA Energy could reliably employ it to assure fuel quality throughout distribution chains and collect on-site compositional data from fuel samples for comparisons to forensics library-derived compositional data. The objective of this work was thus to develop an improved FCAST, with a focus on refining and implementing GC-MS peak deconvolution and recognition methodologies developed during an FY17 DLA Energy-funded study at NRL, optimizing software functionality to account for newly deconvolved mass spectral information, and automating front-end parameter selection.
- Computer Programming and Software