Mass spectrometry method and mass spectrometry system

Abstract

The present invention provides a mass spectrometry method and a mass spectrometry system. In the implementation process of the mass spectrometry method, intensity data of daughter ions, a first parameter of daughter ions associated with a first physicochemical characteristic, and a second parameter of daughter ions associated with a second physicochemical characteristic are recorded, thereby forming a spectrogram data set. In the de-convolution step, the spectrogram data set is de-convolved according to two-dimensional features including the first parameter and the second parameter to classify daughter ions from the same parent ion. Through the mode, the mass spectrum analysis method and the mass spectrum system provided by the invention can detect part of ions which are severely overlapped with spectrum peaks of other ions, so that the qualitative and quantitative capabilities of data analysis aiming at data-independent acquisition are improved.

Description

technical field [0001] The invention relates to the field of mass spectrometry, in particular to a mass spectrometry analysis method and a mass spectrometry system. Background technique [0002] High-resolution tandem mass spectrometry has become an important analytical instrument in omics analysis (including metabolomics, proteomics, etc.). For more complex samples in omics analysis, high-throughput, high-sensitivity, high-coverage mass spectrometry data acquisition methods are required. The traditional method is the data dependent acquisition (DDA, data dependent acquisition) proposed by Ducret et al. in 1998. In this method, a scan for the parent ion (or "precursor" ion) is performed first, and then the one with higher abundance is selected. Precursor ions, in turn, enter the collision chamber to dissociate and obtain product ion (or "product" ion) spectra. This method results in high analyte coverage and remains a widely used acquisition method to this day. [0003] H...

AI Technical Summary

Problems solved by technology

The SWATH method has defects that cannot be ignored: on the one hand, it relies too much on the establishment of a high-quality product ion spectrum database and the matching of experimental conditions; on the other hand, it is difficult to implement untargeted metabolomics analysis

However, when using the deconvolution method in the prior art, since the retention time and chromatographic peak type of IonA and IonB are the same, the chromatographic peaks of the two will present a single peak after superimposition, and the three ions as a whole will present double peaks on the chromatogram. Similarly, the migration spectrum peaks of IonA and IonC present a single peak after being superimposed, and the three ions as a whole also present double peaks on the ion mobility spectrum

Since both the chromatogram and the ion mobility spectrum show double peaks, no matter which dimension data is used to deconvolute the mass spectrometry data set, the existing step-by-step deconvolution method can only identify two kinds of ions. As a result, some types of product ions, such as IonA, are hidden during the deconvolution process, affecting the ion discrimination ability of the system

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