Mass Spectrometer Data Processor for MSn Fragment Analysis
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Solution Overview
Problem
Conventional mass spectrometers struggle to intuitively provide information about the mass of fragments removed during dissociation processes, especially when the peak corresponding to the precursor ion is not clearly visible in MSn spectra, making it difficult to deduce the chemical structure and composition of complex samples.
Innovation Solution
A data processor for mass spectrometers that creates and overlays MSn spectra with MSn mass-to-charge ratio difference spectra, allowing for visual discrimination of peaks and facilitating the calculation of mass differences between precursor and product ions, thereby enhancing the visibility of fragment masses and aiding in chemical structure deduction.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If MSn analysis is performed to analyze complex samples with larger molecular weight, then the ability to deduce chemical structure is improved, but the difficulty of intuitively obtaining fragment mass information increases
Solution Approach 1:
The patent introduces a new dimension of information display by creating a mass difference spectrum that shows the difference between precursor ion mass and product ion mass. This transforms the traditional single-dimension mass spectrum into a two-dimensional information space, where one dimension shows product ion masses and the other shows fragment mass losses, enabling intuitive extraction of both types of information simultaneously.
Solution Approach 2:
The patent uses a mass difference calculation as an intermediary process that bridges the gap between precursor ion information and product ion information. By calculating and displaying the mass difference, the system provides a direct visual link that helps analysts understand the relationship between precursor and product ions without requiring mental calculation.
2Measurement precision
If multiple precursor ions are analyzed to compare fragment masses, then the completeness of chemical structure deduction is improved, but the complexity of data comparison increases
Solution Approach 1:
The patent merges multiple spectra into a single composite display by overlaying mass difference spectra from multiple precursor ions. This combining approach allows direct visual comparison of fragment masses across different precursor ions, eliminating the need for separate analysis and manual comparison of multiple individual spectra.
Solution Approach 2:
The patent uses different display characteristics (such as color coding or symbolic representation) to distinguish between different precursor ions in the composite spectrum. This visual differentiation enables easy identification and comparison of fragment masses from different precursor ions without causing confusion.
3Ease of operation
If conventional MSn spectrum display is used, then the simplicity of the display system is maintained, but the working efficiency of structure deduction decreases
Solution Approach 1:
The patent performs preliminary mass difference calculations and prepares the mass difference spectrum data before the actual structural deduction work begins. By pre-processing the data to highlight fragment mass information, the system eliminates the need for time-consuming mental calculations during the analysis phase, thereby improving working efficiency without complicating the display interface.
Data Source
AI summary
A main peak list is created with the data obtained by an MSn analysis (S1), the difference between the mass-to-charge ratio of each product ion listed on this main peak list and that of the precursor ion is calculated (S2), and an auxiliary peak list for forming a virtual peak corresponding to the mass-to-charge ratio difference is created (S3). On the same graph, an MSn spectrum data is created so that each peak listed on the main peak list and each peak listed on the auxiliary peak list are drawn with different display colors (S4), and the MSn spectrum is displayed on the display screen (S5). Consequently, an MSn analysis result for a plurality of precursor ions with different mass-to-charge ratios becomes easy to be compared. In particular, it is possible to easily and visually determine whether or not a fragment having the same mass-to-charge ratio desorbed by a dissociation exists.