1H-NMR Spectral Data Processing via Derivative Differentiation
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Solution Overview
Problem
1H-NMR spectroscopy in complex samples faces challenges due to broad baseline signals from macromolecules, which overlap with small molecule signals, making it difficult for efficient deconvolution and quantification, especially in large-scale applications like metabolomics and epidemiology, where existing methods like the Carr-Purcell-Meiboom-Gill (CPMG) pulse sequence are time-consuming and imperfect in suppressing these signals.
Innovation Solution
A computer-implemented method that processes 1H-NMR spectral data by performing a Fourier transform, differentiating the imaginary part of the data to enhance small molecule signals while suppressing macromolecular signals, using techniques such as apodization, phase correction, and denoising to improve signal-to-noise ratio and resolution.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Object-generated harmful factors
If the Carr-Purcell-Meiboom-Gill (CPMG) pulse sequence is used to suppress macromolecular signals, then macromolecular signal suppression is improved, but acquisition time increases substantially
Solution Approach 1:
The patent replaces the mechanical pulse sequence method (CPMG) with a mathematical signal processing approach. By applying a derivative operation to the free induction decay signal in the time domain or frequency domain, the method achieves macromolecular signal suppression without requiring complex pulse sequences, thereby dramatically reducing acquisition time while maintaining suppression effectiveness
Solution Approach 2:
The patent changes the mathematical parameter representation of the NMR signal by applying a derivative transformation. This parameter change selectively enhances small molecule signals while suppressing broad macromolecular signals, achieving the desired signal separation without the time-consuming CPMG pulse sequence
2Object-generated harmful factors
If physical removal of macromolecules by ultra-centrifugation is performed, then macromolecular interference is reduced, but sample processing time and cost increase
Solution Approach 1:
The patent replaces physical mechanical separation methods (ultra-centrifugation) with a computational signal processing approach. The derivative-based processing method eliminates macromolecular interference through mathematical transformation of the NMR signal, avoiding time-consuming physical sample preparation while preserving sample integrity
Solution Approach 2:
The patent creates a processed version of the original NMR signal through derivative transformation, generating a new signal representation that contains enhanced small molecule information with suppressed macromolecular background, eliminating the need for physical sample modification
3Manufacturing precision
If CPMG pulse sequence is used for macromolecular suppression, then small molecule signal resolution is improved, but the method is imperfect in signal suppression and modulates signal intensity
Solution Approach 1:
The patent replaces the pulse sequence method with derivative-based signal processing that provides more consistent and reliable small molecule signal enhancement. The mathematical derivative operation uniformly suppresses broad macromolecular signals while preserving and enhancing sharp small molecule signals without the intensity modulation artifacts introduced by CPMG
Solution Approach 2:
By applying a derivative transformation to the signal, the patent changes the mathematical representation to selectively enhance resolution of narrow signals while suppressing broad signals. This parameter transformation provides more reliable and consistent signal intensities compared to the CPMG method, eliminating T2-dependent intensity modulation
Data Source
AI summary
A computer-implemented method of processing 1H-NMR spectral data is disclosed. The method comprises receiving 1H-NMR spectral data for a sample or set of samples, performing a Fourier transform of the 1H-NMR spectral data to obtain Fourier-transformed spectral data, first differentiating the imaginary part of the Fourier-transformed spectral data or processed Fourier-transformed spectral data obtained from the Fourier-transformed spectral data to obtain a first derivative and storing the first derivative in storage.