A four-dimensional metabolomics data processing method

Abstract

The application discloses a four-dimensional metabolomics data processing method. The method comprises the following steps: acquiring M secondary mass spectrum diagrams of each sample in N samples; acquiring a target precursor ion from a precursor ion data frame corresponding to a precursor ion data frame index in the secondary mass spectrum diagram; determining an ion drift outflow peak and a chromatographic outflow peak of the secondary mass spectrum diagram according to a plurality of primary mass spectrum data points of the target precursor ion in a target ion data frame; and generating four-dimensional information of a four-dimensional peak of each secondary mass spectrum diagram according to a mass-to-charge ratio of the primary mass spectrum data point, an ion drift value of an ion drift peak vertex in the ion drift outflow peak, a chromatographic retention time of a chromatographic peak vertex in the chromatographic outflow peak, and an ion signal intensity in a chromatographic retention integral range in the chromatographic outflow peak. Therefore, the sensitivity of the four-dimensional peak detection algorithm can be improved, substances separated by LC-IM-MS can be fully converted into signals in subsequent metabolite qualitative and quantitative analysis, and the coverage of four-dimensional metabolomics identification is improved.

Images