Small molecules as mathematical partitions.

Small molecules can be represented as modular structures: small numbers of unbreakable cells, of known elemental composition, joined together at cleavable seams. The cells are a mathematical partition of the molecular weight. A systematic process is described here for converting mass spectral data into these simple modular structures; a computer program was then developed and tested using this process. On the basis of this preliminary work, it appears that this partitioning approach may be practicable for many compounds. Examples illustrating some of the limitations encountered with this approach are also presented.