Unknown compounds will be identified more reliably. Quality control for the NIST Mass Spectrometry Database will be enhanced.
- Develop software tools for predicting microcanonical branching fractions automatically. This is currently too laborious and too technical to be used routinely. (applications: EIMS; MS/MS; CIMS)
- Develop a theoretical approach for predicting the energy deposition function during electron ionization. (application: EIMS)
- Combine the above methods to create software for predicting spectra. (applications: EIMS; MS/MS; CIMS)
RESEARCH ACTIVITIES AND TECHNICAL APPROACH
- Quantum chemistry will be used to determine fragmentation energetics. Reaction pathways will be determined using isopotential searching, heuristics, and other automated methods. Branching fractions will be predicted using RRKM and related theoretical methods.
- New ideas are needed for predicting the energy deposition function; there has been little progress in the past 60 years. One idea is to adapt Kim's BEB theory (developed at NIST) for this purpose.
- Once a successful method is developed, software will be developed and distributed so that the method can be used in mass spectrometry laboratories.