Compound Structure Identification via Fragment Ion Collision Cross Section
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Solution Overview
Problem
Current methods for identifying the structure of low molecular weight compounds, such as mass spectrometry, face challenges in determining cleavage sites and estimating structures due to limited fragment ions and numerous candidate structures, especially when relying on standard compounds and insufficient ion mobility analyzer resolution.
Innovation Solution
A method combining measured mass-to-charge ratios and collision cross sections of fragment ions with spectral data from a reference database, along with theoretical calculations and fragmentation models, to deduce and match candidate structures, enabling precise identification of compound structures even with limited data.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If mass spectrometry is used to identify compound structure, then mass-to-charge ratio information is obtained, but the number of observed fragment ions is small making it difficult to estimate cleavage sites and identify structure
Solution Approach 1:
The patent segments the identification process into multiple dimensions: mass-to-charge ratio matching, collision cross section matching, and retention time matching. By dividing the structural identification into these separate matching criteria, the method compensates for the limited fragment ion information in mass spectrometry alone, enabling more accurate structure identification through combined evidence from multiple segmentation aspects.
2Measurement precision
If standard compound database matching is used, then collision cross section information is utilized, but the compound whose structure can be determined depends on standard compounds being available
Solution Approach 1:
The patent introduces retention time as an intermediary parameter that bridges the gap between standard compound database matching and unknown compound identification. By incorporating retention time information from liquid chromatography separation, the method enables structure identification for compounds even when standard compounds are not available in the database, as retention time provides an additional matching criterion that works for both known and unknown compounds.
3Quantity of substance
If ion mobility spectrometry is integrated with mass spectrometry, then collision cross section measurement capability is improved, but ion mobility analyzer resolution may be insufficient for precise identification
Solution Approach 1:
The patent merges three different measurement dimensions: mass-to-charge ratio from mass spectrometry, collision cross section from ion mobility spectrometry, and retention time from liquid chromatography. By combining these three independent measurement systems, the method compensates for the insufficient resolution of individual analyzers, as the combined multi-dimensional matching provides precise structure identification even when single-analyzer resolution is limited.
4Measurement precision
If multiple matching criteria are used for structure identification, then identification accuracy is improved, but system complexity and data processing requirements increase
Solution Approach 1:
The patent implements a universal matching framework that handles multiple criteria (mass-to-charge ratio, collision cross section, retention time) through a unified scoring system. The evaluation unit applies consistent matching algorithms across all three parameters, allowing the system to maintain high identification accuracy while managing complexity through standardized multi-functional processing that treats each matching criterion uniformly rather than requiring separate specialized systems for each parameter.
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
This approach allows for accurate identification of compound structures with high precision, even when candidate structures are numerous and ion mobility analyzer resolution is insufficient, by utilizing unique fragment ion collision cross sections.
Implementation Method 1
a compound contained in a sample is separated by liquid chromatography, the separated compound is ionized and a mass spectrum is acquired
Implementation Method 2
information on the collision cross section of a precursor ion of an analyte compound measured by such an instrument
Data Source
AI summary
The present invention relates to a method for identifying a chemical structure of a wide variety of low molecular weight compounds using mass-to-charge ratio and collision cross section of fragment ions of an analyte compound. The analyte compound is ionized and fragmented, and the fragment ions are measured by a mass spectrometer with an ion mobility spectrometry measurement device. According to the present method, it does not depend on any compound class-specific characteristics or structural features, therefore enabling determinations of any classes of low molecular weight compounds, which does not limit to a specific compound class. The present invention comprises three methods which share a common data structure and s data processing method.