Mass Spectrum Search Workflow Using Measured and Predicted Libraries
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Solution Overview
Problem
Existing mass spectrometry techniques face challenges in accurately determining molecular structures due to the limited availability of EI mass spectra in libraries and the inability to effectively utilize both measured and predicted mass spectra for compound identification.
Innovation Solution
A sample analyzing apparatus and method that employs a primary library of measured EI mass spectra and a secondary library of predicted EI mass spectra, utilizing a primary search followed by a secondary search to enlarge the search range when necessary, enhancing the precision of molecular structure estimation.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If only a primary library of measured EI mass spectra is used for search, then the reliability of matching results is maintained, but the search range is limited and many compounds cannot be identified
Solution Approach 1:
The search process is segmented into two distinct stages: primary search using measured EI mass spectra library for reliable matching, and secondary search using predicted EI mass spectra library for expanded compound identification. This segmentation allows each stage to serve its specific function - the primary search ensures reliability while the secondary search extends adaptability.
Solution Approach 2:
The primary search is performed as a preliminary action before the secondary search. By first filtering samples against the measured spectra library, the system identifies which samples require further investigation through predicted spectra, thereby efficiently managing computational resources while maintaining reliability for common compounds.
2Adaptability or versatility
If a secondary library of predicted mass spectra is added to enlarge search range, then more compounds can be identified, but the device complexity increases
Solution Approach 1:
The measured EI mass spectra library and predicted EI mass spectra library are merged into a unified two-stage search system. The primary searcher handles the measured spectra while the secondary searcher handles predicted spectra, creating a combined system that leverages both libraries' strengths without requiring complete integration of their generation methods.
Solution Approach 2:
The judging unit acts as an intermediary that determines whether to proceed from primary to secondary search based on match quality. This intermediary component manages the complexity by selectively activating the secondary library only when necessary, rather than always executing both searches for every sample.
3Adaptability or versatility
If predicted mass spectra are used directly without primary search, then the search range is enlarged immediately, but the estimation precision decreases
Solution Approach 1:
The primary search using measured spectra serves as a preliminary filtering action that eliminates samples with reliable matches before they reach the secondary search stage. This preliminary action ensures that high-precision measurements take priority, while predicted spectra only supplement cases where measured spectra are insufficient.
Solution Approach 2:
Different quality levels of spectral data are applied locally to different samples based on their identification needs. Samples that match well in the primary search receive high-precision measured spectra, while only those requiring expansion receive predicted spectra in the secondary search, optimizing precision for each case.
Data Source
AI summary
A first searcher executes a primary search with respect to a primary library based on a sample mass spectrum. The primary library includes a plurality of standard mass spectra. When a judging unit judges that a search range is to be enlarged, a second searcher executes a secondary search with respect to a secondary library based on the sample mass spectrum. The secondary library includes a plurality of predicted mass spectra produced from a plurality of molecular structures.