Mass Analysis Data Analyzing Apparatus for Unidentified Substance Structure
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Solution Overview
Problem
Existing methods struggle to accurately determine the structure of unidentified substances with partially different structures from known substances, especially in cases of pharmaceutical byproducts and metabolites, due to limited database information and complexity in low molecular weight compounds.
Innovation Solution
A mass analysis data analyzing method and apparatus that estimates the structure of an unidentified substance by comparing mass analysis data with known substances, identifying fragment pairs with matching mass differences, and determining a minimum common partial structure to infer the structural changes.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Reliability
If database search using known substances is used for structure analysis, then structure estimation can be performed for substances in the database, but it cannot determine structures of unidentified substances not stored in the database
Solution Approach 1:
The patent segments the structure analysis process into comparing fragment ions from MSn spectra. Instead of treating the entire molecule as a unit, it breaks down the analysis into smaller fragment components, allowing identification of common substructures between known and unknown substances through systematic comparison of fragment mass patterns
Solution Approach 2:
The patent introduces fragment ion mass patterns as an intermediary between the known substance database and the unidentified substance. By comparing fragment patterns rather than direct molecular matches, it creates a bridge that allows inference of unknown structures through their fragment relationships to known substances
2Device complexity
If MSn spectrum data from single dissociation operation is used, then analysis is simple, but it is difficult to determine structural formulas of complicated low molecular weight compounds
Solution Approach 1:
The patent performs preliminary dissociation operations to generate multiple levels of fragment ions before structure determination. By pre-generating MS2, MS3, and higher-order spectra through sequential dissociation operations, it prepares comprehensive fragment data in advance that reveals structural information progressively, making complex structure determination feasible
Solution Approach 2:
The patent adds the dimension of multiple dissociation stages (MS2, MS3, MS4, etc.) to the analysis. Instead of relying on a single MS2 spectrum, it extends the analysis across multiple spectral dimensions, where each dissociation level provides additional structural constraints that together enable accurate determination of complex structures
3Adaptability or versatility
If database is expanded to store all byproducts and metabolites, then all substances can be identified, but database size and information storage requirements become unlimited
Solution Approach 1:
The patent uses fragment ion patterns as copies or representations of molecular substructures. Instead of storing complete structural information for every possible substance, it stores and compares fragment mass patterns that serve as fingerprints, allowing identification of unknown substances through their fragment copies without requiring full database entries for all possible byproducts and metabolites
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 efficient and reliable estimation of the structure of unidentified substances, even in cases where database information is limited, providing accurate structural information for substances with partial structural changes.
Implementation Method 1
mass analysis data about the structurally known substance and mass analysis data about fragments obtained by one or more dissociation operations for the structurally known substance
Implementation Method 2
when an ion originating from a component of interest contained in a sample is dissociated by collision induced dissociation (CID), a molecular bond is broken at a specific site depending on the bond energy or other factors, so that various product ions and neutral losses are produced
Data Source
AI summary
A method and apparatus for estimating the structure of an unidentified substance produced from an original substance having a known structural formula through partial structural change caused by metabolism or the like. A mass difference between a product ion, originating from the unidentified substance and having a partial structure including a structural change site, and a product ion, originating from the original substance and having a partial structure prior to the structural change, is equal to the mass difference between the original substance and the unidentified substance. Therefore, when pairs of product ions each having such a mass difference are selected to be compared with partial structures obtained from the known structural formula of the original substance, a minimum common partial structure having the structural change site is obtained.