Automated NMR Analyte Quantification via 2D Spectrum Interference Modeling
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Solution Overview
Problem
Current methods for quantifying analytes in liquids, such as gas chromatography, high-performance liquid chromatography, and infrared spectroscopy, are labor-intensive, solvent-heavy, and suffer from signal overlap issues, making precise quantification challenging, especially in different liquids.
Innovation Solution
An automated method using a mobile, handheld NMR instrument that supplies 1D and 2D NMR spectra, determines chemical shifts and peak positions, models the 1D NMR spectrum to correct for interfering signals, and quantifies analytes through internal or external referencing, enabling precise and non-destructive analysis.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If gas chromatography or high-performance liquid chromatography is used for quantifying analytes, then quantification accuracy is improved, but preparatory work and solvent usage increase substantially
Solution Approach 1:
The patent extracts and eliminates the need for substantial preparatory work and solvent usage by employing NMR spectroscopy with automated evaluation. The method directly analyzes samples in their native state using non-destructive NMR measurement, removing the extraction and preparation steps inherent in chromatographic methods while maintaining quantification accuracy through automated spectrum evaluation and interference signal correction.
2Adaptability or versatility
If infrared spectroscopy is used to detect multiple substances, then detection capability is improved, but signal overlap makes quantification imprecise
Solution Approach 1:
The patent transitions from the one-dimensional frequency domain of infrared spectroscopy to the two-dimensional NMR spectrum domain. This dimensional expansion provides additional separation of signals along both frequency and correlation dimensions, allowing multiple substances to be detected and quantified simultaneously without signal overlap interference. The 2D-NMR spectrum enables precise peak assignment and quantification even in complex mixtures.
3Ease of operation
If manual evaluation of NMR spectra is used, then flexibility is maintained, but automation and productivity are reduced
Solution Approach 1:
The patent implements self-service automation where the NMR instrument automatically performs spectrum acquisition, 2D spectrum generation, peak identification, interference signal detection, and quantification calculation. The automated evaluation system uses the measured 2D-NMR spectrum to determine chemical shifts and peak positions, automatically corrects for interfering signals, and computes analyte concentrations without manual intervention, thereby achieving both high productivity and operational simplicity.
4Measurement precision
If 2D-NMR spectrum processing is added to improve peak identification, then quantification accuracy is improved, but measurement time and complexity increase
Solution Approach 1:
The patent performs preliminary action by acquiring the 2D-NMR spectrum and determining chemical shifts and peak positions before the actual quantification process. This preliminary processing establishes accurate reference data for peak identification and interference signal correction, enabling rapid and accurate quantification in subsequent steps without requiring time-consuming manual analysis during the measurement phase.
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 rapid, precise, and cost-effective quantification of analytes in liquids, providing swift and unambiguous results without the need for extensive equipment or expertise, suitable for in-situ analysis in various settings.
Implementation Method 1
supplying a 1D-NMR spectrum, in particular one measured by means of an NMR sensor in the NMR instrument; supplying a 2D-NMR spectrum, in particular a JRES, HMBC, HSQC, COSY, and/or DOSY spectrum, in particular one measured by means of an NMR sensor in the NMR instrument
Data Source
AI summary
A method for automatically quantifying an analyte in a measurement sample includes providing a 1D-NMR spectrum and a 2D-NMR spectrum, providing at least one information item in relation to at least one analyte to be quantified, establishing a chemical shift of the NMR signal of the analyte to be quantified from the measured 2D-NMR spectrum using the at least one information item provided, establishing expected peak positions of the NMR signal of the analyte to be quantified, establishing measured peak positions from the measured 1D-NMR spectrum, and establishing disturbance signal peak positions using the expected peak positions and the actual peak positions. The method further includes modelling the 1D-NMR spectrum using the established disturbance signal peak positions using the established chemical shift and using the at least one information item provided, integrating the modelled 1D-NMR spectrum, and quantifying the analyte by internal or external referencing.