Chemical knowledge discovery from mass spectral database I. Isotope distribution and Beynon table

A primary approach on data mining (DM) of mass spectral library has been developed in this work. The results obtained from DM for the first time showed that the ratios of isotope peaks and molecular ion peak obey a logarithm normal distribution. With the help of statistical inference, the guideline about how to efficiently use Beynon table is also given in order to provide information for making a decision on the molecular weight or molecular formula in mass spectral analysis from the point of view of statistics. The work indicates that a wide studying on DM of chemical databases is essential not only for the verification of the existing knowledge, but also for the discovery of new laws in chemistry.