The nature and utility of mass spectra
Spectroscopy (Santa Monica)
Michael P. Balogh addresses some elementary aspects of the mass spectrum (MS), discusses tools employed by experienced practitioners, and provides some information about existing advancements in the science and art of deriving unambiguous answers from unknown spectra. He states that various software tools have been used to search for an unambiguous answer to what a spectrum represents. Practitioners find the molecular ion's presence in an unambiguous spectrum reassuring for the task of assigning the relative formula mass from a mass spectrum. SciFinder graphical interface for searching the Chemical Abstracts Service (CAS) databases has emerged as a significant subscription service to aid in such investigations. a number of recently introduced tools, such as Waters' i-FIT algorithm and Element Prediction algorithm, Applied Biosystems' Formula Finder, and Bruker's Sigmafit are also examples of utilities based on rules and a greater or lesser degree of dependence on instrument performance.
Balogh, M. (2011). The nature and utility of mass spectra. Spectroscopy (Santa Monica), 26 (2) Retrieved from https://docs.rwu.edu/fcas_fp/843