In coming years, the problems posed by quantitative analysis of petroleum will stimulate significant innovations in analytical technology. One analytical technology in which improvements are both desirable and technically feasible is high-resolution mass spectrometry (HRMS). The construction of a HRMS and associated data system suitable for analysis of natural petroleum fractions, synthetic tars and liquids, SRC products, and fundamental coal structure will be performed. The technical approach will be to increase at reasonable cost the routine operating mass range, resolution, and scan speed of HRMS each by an order of magnitude over commercially available instruments. In this project, improvements in instrumentation will be coupled with innovations in mass spectral data processing. These include a new design concept for a commercializable board-level array processor and improved methods for the compilation, reduction, and reporting of the massive data streams that the instrumentation in this project will produce. The data reduction and reporting schemes will employ interactive color graphics and should enable the analyst to make rapid, visual assessments of complex analytical results. It is possible that these reporting methods could find broad application in the field of mass spectrometry.A nticipated Results/Potential Commercial Applications as described by the awardee: The research will result in a mass spectrometer system capable of mass resolution, mass range, and scan rate each approximately one order of magnitude greater than that available with commercial instrumentation. The instrument will determine elemental compositions of some 3,000 resolvable mixture components in 2.4 minutes. Efficient methods for reporting large data sets will be based on color graphics displays. With these capabilities, more detailed understanding of process chemistry will be possible. Specific reaction types such as hydrogen exchange, C-S bond cleavage, and redox should be detectable and quantifiable. This rapid characterization of petroleum and synfuel products and process streams should be possible. Commercial applications will involve sales of instrumentation and analytical services. If a facile coal hydrogenation or desulfurization pathway were detected by the instrument, creating a technical basis for new process streams, benefits could be substantial.
