NMR Spectral Similarity Screening for Complex Structure Estimation
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Solution Overview
Problem
Existing 1H-NMR spectrum analysis methods struggle to accurately determine molecular structures of complex substances like aromatic macromolecules due to the concentration of peaks in small regions, lacking detailed structural information and leading to inaccurate estimations.
Innovation Solution
A method and system that utilize 1H-NMR and 1H-1H COSY NMR spectra to predict molecular structures by acquiring and comparing candidate spectra, extracting peak information, and calculating similarity, while identifying hydrogen structural features to verify suitability and reduce candidate structures, using mixed integer linear programming for efficient assignment.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If traditional 1H-NMR spectrum analysis methods are used to determine molecular structures, then the analysis process is simple, but the accuracy deteriorates when peaks are concentrated in small regions (e.g., aromatic macromolecules)
Solution Approach 1:
The patent transitions from one-dimensional 1H-NMR spectrum analysis to two-dimensional 1H-1H COSY NMR spectrum analysis. This dimensional change allows resolution of peak overlaps by displaying correlation between hydrogen atoms in different spectral dimensions, enabling accurate molecular structure determination for complex aromatic macromolecules where traditional 1D methods fail due to peak concentration in small regions
Solution Approach 2:
The patent segments the molecular structure determination process into multiple independent steps: (1) acquiring 1H-NMR spectrum, (2) acquiring 1H-1H COSY NMR spectrum, (3) extracting peak information from both spectra, (4) comparing candidate molecular structures against spectral data, and (5) determining final structure. This segmentation allows systematic handling of complex spectral data and improves overall determination accuracy
2Reliability
If all candidate molecular structures are analyzed without filtering, then no structural information is lost, but the computational time and resources increase significantly
Solution Approach 1:
The patent performs preliminary extraction of peak information from both 1H-NMR and 1H-1H COSY NMR spectra before comparing candidate molecular structures. By pre-processing and organizing spectral data (identifying peak positions, intensities, and correlations), the system prepares evaluation criteria in advance, enabling efficient filtering and comparison of candidate structures without losing critical structural information
Solution Approach 2:
The patent extracts key spectral features (peak positions, intensities, and COSY correlations) from the full NMR spectra. This extraction isolates the most diagnostically valuable information while discarding redundant data, allowing focused comparison of candidate molecular structures against essential spectral characteristics, thereby reducing computational burden while maintaining reliability
Data Source
AI summary
A system and method for estimating a molecular structure by verifying structural features included in a molecular structure as structural features of a candidate molecular structure is provided The system and method compare an NMR spectrum of a target substance with spectra of candidates generated from the verified candidate molecular structure to determine a similar candidate molecular structure based on the-spectrum information.