Chemical Compound Identifier Hierarchy for Consistent Spectral Search
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Solution Overview
Problem
Existing frameworks for generating and searching metadata in spectral libraries face inconsistencies and conflicts due to the lack of cross-checking and prioritization of varying annotation types, leading to inconsistent and conflicting identifiers for the same compounds.
Innovation Solution
A system that employs an annotation ranking schema to prioritize and cross-check different annotation types, generating consistent identifiers for compounds and resolving conflicts, allowing for annotation type-agnostic searching.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If multiple annotation types are used to describe chemical compounds in spectral libraries, then the versatility and information richness of the library is improved, but inconsistencies and conflicts in identifiers arise due to lack of cross-checking and prioritization
Solution Approach 1:
The patent applies parameter changes by transforming multiple annotation types into a standardized hierarchical structure with defined ranking levels. Different annotation types (e.g., chemical name, formula, structure) are converted into comparable parameters with assigned priorities, enabling consistent identifier generation while preserving the versatility of multiple annotation approaches.
Solution Approach 2:
The patent segments the annotation data into hierarchical levels (e.g., primary, secondary, tertiary identifiers) with distinct ranking priorities. This segmentation allows each annotation type to be processed independently according to its importance level, resolving conflicts by systematically selecting identifiers from highest to lowest priority levels without losing the value of diverse annotation types.
2Productivity
If annotation data is processed without cross-checking and prioritization, then the processing speed and simplicity is improved, but search efficiency and accuracy deteriorate due to inconsistent identifiers
Solution Approach 1:
The patent implements preliminary action by performing cross-checking and prioritization of annotation data during the identifier generation phase, before the actual spectral library searches are executed. The hierarchical ranking schema pre-establishes the correct identifier selection logic, so that during search operations, the system can quickly retrieve accurate results without re-processing the annotation consistency logic, thus maintaining both speed and accuracy.
3Reliability
If a hierarchical ranking schema is implemented to prioritize annotation types, then identifier consistency and search accuracy are improved, but the system complexity increases
Solution Approach 1:
The patent manages system complexity by transforming the complex problem of multi-annotation type reconciliation into a simpler parameter-based ranking system. Each annotation type is assigned a numerical priority level, and identifier selection follows a straightforward hierarchical algorithm that checks higher priority levels first. This parameter transformation reduces the cognitive and computational complexity compared to handling unstructured annotation conflicts.
4Loss of information
If multiple identifiers are generated for the same compound from different annotation types, then the information completeness is improved, but the difficulty of managing and searching the library increases
Solution Approach 1:
The patent merges multiple identifiers from different annotation types into a unified hierarchical identifier structure. Instead of treating multiple identifiers as separate, potentially conflicting entities, the system combines them into a single standardized format with embedded priority information. This merging preserves all annotation information while providing a consistent interface for search operations, making the library easier to manage and query.
Data Source
AI summary
Embodiments described herein relate to a process for generation of annotation-accessible library spectral content. A system can comprise a memory that stores, and a processor that executes, computer executable components. The computer executable components can comprise an identifying component that identifies chemical compound data describing a chemical compound, and a generating component that generates an identifier from the chemical compound data based on an annotation type of the compound data as compared to an annotation ranking schema.