Mass spectrometry is an important technique in analytical chemistry, essential in areas including drug development, criminal and agricultural forensics, detection of explosives, and verification of chemical weapons treaty compliance. Yet there is no way to predict or model mass spectra from first principles. This means that a compound can only be identified with confidence if it is already known, with its spectrum registered in the NIST Mass Spectrometry Database. A compound that is unknown or unregistered can be identified only tentatively, and only by an expert. If a reliable theory can be developed, new compounds will be identified with greater confidence and the analytical power of mass spectrometry will be increased.
Unknown compounds will be identified more reliably. Quality control for the NIST Mass Spectrometry Database will be enhanced.