The invention provides a method and a
system for determining an
organic matter structure by using
mass spectrum data, and relates to the technical field of chemical analysis. The method comprises the following steps: S1, obtaining a fragment structure; s2, calculating the fragment structure to obtain corresponding relative molecular
mass and
mass-to-charge ratio; s3, storing
data information of organic matters with known structures and fragment structures of the organic matters; s4, inputting
organic matter information of a to-be-determined structure into a
database system; and S5, giving chemical information of the organic matters in a set
weight range and fragment structure information of the mass-to-charge ratio corresponding to the
mass spectrum test. Structures of tens of millions of chemical organic substances are fragmented under an
algorithm containing a
mass spectrum splitting
decomposition rule, and then the chemical organic substances are integrated into a
database for query and matching, so that the data volume is richer, more splitting
decomposition conditions are contained, the given reference value is higher, the
mass spectrum analysis time is shortened, an optimal visual analysis result is provided, and the working efficiency can be obviously improved.