The invention discloses a method for automatically analyzing non-target
metabolic profile data in UPLC-HRMS Profile mode, which analyzes the non-target
metabolic profile of the sample UPLC-HRMS to obtain
chemical composition information in the sample. In this method, the UPLC-HRMS Profile mode data is first adaptively converted into
Centroid mode data according to different instruments; on the basis of the converted chromatographic
signal, clustering is performed according to the preset m / z accuracy, and the
ion with the highest intensity is selected as the seed. Estimate the EIC range and calculate the
ion density to realize the construction of EIC; use the local minimum value for all m / z corresponding EICs to achieve baseline correction; after baseline correction, use the multi-scale smooth
convolution operation combined with the window expansion strategy to obtain the According to the position of the chromatographic peak, the corresponding chromatographic peak is extracted; the peak
annotation is realized according to the similarity of the
retention time and the shape of the chromatographic peak and the m / z difference of the fragment ions; and the identification of the fragment ions is realized according to the similarity of the peak height, and finally Realize automatic analysis of sample data.