The invention discloses a novel method for
processing high-resolution
mass spectrum data, which belongs to the field of
analytical chemistry. The method comprises the following steps: rapidly reading an
XML file of original
mass spectrum data, automatically deducting backgrounds from data chromatogram direction in a segmented mode, and preliminarily obtaining the
mass spectral characteristics of the
original data according to two parameters customized by user, wherein two parameters can be
mass spectrum response threshold value and total characteristic peak number. On this basis, the data can be divided according to fixed size of a window from two directions of
mass spectrum and chromatogram, distance between every two of mass spectral characteristics in a
matched sample and a
reference sample in the window is calculated, a shortest path in
distance matrix can be obtained by employing a linear programmed optimization method, an optimal
coupling relation table of the characteristic peaks is constructed, and drift of the samples can be corrected. Based on a high-resolution
mass spectrum data peak fusion method, association relation between characteristics in same
metabolism micromolecule and a
coupling peak table of multiple samples can be obtained, so that identification of a metabonomics marker and discovery can be realized. The method is suitable for analyzing high-resolution mass spectrum data with low
signal to
noise ratio and complex background.