Simulation method and device for isotopic fine structure and hyperfine structure of mass spectrometry

Abstract

The invention discloses a simulation method and device of a mass spectrum isotope fine structure and an ultrafine structure. The simulation method comprises the following steps: calculating an isotopefine and ultrafine structures of a molecular formula formed by any one element through an isotope vector operation, wherein an isotope vector is a combination of a quality vector and an abundance vector; arranging the quality vector according to an ascending order or a descending order, wherein abundance vector element corresponds to quality vector elements; and building an isotope element cluster vector. A high-efficient calculation method of the isotope fine structure is provided, a high-efficient algorithm of a designated mass-to-charge ratio isotope ultrafine structure is given, and high-efficient calculation of the isotope fine structure and the ultrafine structure is realized by using a unified algorithm; the problems that less internal memories of the vector operation and a change-keeping method are consumed, the operation speed is high and the calculation precision is high are found, and the device can be applied to distribution and calculation of the isotope of any elements,and the self-defined isotope distribution is supported.

Description

technical field [0001] The invention belongs to the field of high-resolution mass spectrum data analysis, in particular to a method and device for simulating mass spectrum isotope fine structure and hyperfine structure. Background technique [0002] Accurate and fast simulation of isotope distribution is the key to interpreting high-resolution mass spectrometry data and obtaining molecular composition and structure information. The isotope distribution can be divided into two levels: one is the fine structure that can be resolved by ordinary high-resolution mass spectrometers, which is characterized by the deconvoluted adjacent peak spacing of about 1 Da; the other is ultra-high resolution Fourier cyclotron resonance mass spectrometry A resolvable hyperfine structure characterized by deconvoluted peaks forming "clusters" within which the peak spacing is much smaller than 1 Da. [0003] Fine structure can be seen as an approximation of hyperfine structure at a lower resoluti...

AI Technical Summary

Problems solved by technology

[0006] First, the calculation frameworks of isotope fine structure and hyperfine structure are very different, and it is difficult to switch between the calculations effectively;

[0007] Second, the operation speed of the existing isotope hyperfine structure algorithm is still relatively slow and consumes a lot of memory resources

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