ac034446k_si_001.pdf (189.06 kB)
Small Molecules as Mathematical Partitions
journal contribution
posted on 2003-09-19, 00:00 authored by Daniel L. SweeneySmall 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.