Publication Date



When the calculation of elemental compositions for high resolution mass spectral data is structured in such a way as to minimize the number of steps to generate each new candidate considerable gains in efficiency can be achieved. Furthermore, if meticulous care is taken to only examine those regions of the composition search space that can possibly-lead to valid compositions th'm even much larger gains in computational efficiency can be made. Both these aspects of the elemental composition calculation are explored ill detail. The outcome has been the development of a new algorithm for elemental composition calculations that is approximately 100 times faster than currently available algorithms for typical spectra. The new algorithim alleviates the problem of excessive computation times for both high mass values and for situations where six or more element types must be considered.