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Spectral peak alignment and spectral peak extraction method of nuclear magnetic resonance spectrums

A technology of nuclear magnetic resonance spectroscopy and nuclear magnetic resonance spectroscopy, which is applied in the field of image processing, can solve the problems of time-consuming spectral analysis and sacrificing data resolution, etc., and achieve simple and easy-to-understand principles, strong nuclear magnetic background and programming ability, and simple data processing Effect

Active Publication Date: 2015-03-25
WUHAN INST OF PHYSICS & MATHEMATICS CHINESE ACADEMY OF SCI
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  • Application Information

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Problems solved by technology

However, this method sacrifices the resolution of the data and does not necessarily have biological significance
The target analysis method effectively solves this problem. This method is based on database comparison and selects all target compounds in the spectrum as analysis variables. However, this method requires analysts to have strong nuclear magnetic background knowledge, and spectrum analysis is too complex. time consuming! Therefore, picking peaks on the basis of peak alignment will be a good choice

Method used

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  • Spectral peak alignment and spectral peak extraction method of nuclear magnetic resonance spectrums
  • Spectral peak alignment and spectral peak extraction method of nuclear magnetic resonance spectrums
  • Spectral peak alignment and spectral peak extraction method of nuclear magnetic resonance spectrums

Examples

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Embodiment 1

[0041] A nuclear magnetic resonance spectral peak alignment and spectral peak extraction method, comprising the following steps:

[0042] Peak calibration:

[0043] Step 1: Read each NMR spectrum, preferably the NMR spectrum after phase correction and baseline adjustment;

[0044] Step 2: Select the chemical shift δ of the internal standard compound in the nuclear magnetic resonance spectrum (the internal standard compound is an additive with known concentration and known chemical shift), and perform preliminary calibration on the chemical shift of the batch spectrum read in step 1.

[0045] The selection method generally selects the chemical shift of the spectral peak with the internal standard compound as the reference δ s (eg TMSP-0ppm or Formate-8.46ppm).

[0046] When there is no internal standard compound, it is necessary to select the chemical shift of the characteristic peak of the predetermined compound as the reference δ for the initial calibration s (eg NAA - 2.0...

Embodiment 2

[0075] The method described in Example 1 was used to align the peaks and extract the peaks. Taking the NMR spectrum of a wine sample reported in the literature as an example, the sample has been used to evaluate a variety of peak alignment algorithms. The sample includes a total of 40 samples of red, white and rosé wines. 1 H-NMR spectrum fragment (chemical shift δ=0.5-6.0), each spectrum contains 8172 data points.

[0076] Step 1: Download public data from the Internet: http: / / www.models.life.ku.dk / wine_nmr; read in the data, the ppm variable in the data is the chemical shift variable, and X is the nuclear magnetic resonance signal intensity.

[0077] Step 2: No internal standard compound was added to the NMR spectral data of all wine samples, so the spectral peak of the predetermined compound should be selected as the benchmark for the initial calibration. alcohol-ch 3 The chemical shift of the group at the 1.169 position is used as the standard for the initial calibration...

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Abstract

The invention discloses a spectral peak alignment and spectral peak extraction method of nuclear magnetic resonance spectrums. The method comprises the following steps: reading various nuclear magnetic resonance spectrograms; carrying out preliminary calibration on various nuclear magnetic resonance spectrograms by using spectral peaks with internal standard compounds or characteristic spectral peaks of preset compounds; taking scheduled nuclear magnetic resonance spectrograms as reference spectrograms and dividing into a plurality of fixed intervals; calibrating to-be-calibrated nuclear magnetic resonance spectrograms in various fixed regions; and integrating each nuclear magnetic resonance spectrogram after correcting each nuclear magnetic resonance spectrogram in each fixed region. The spectral peak alignment and spectral peak extraction method is wide in applicability, almost adapts to treatment of all nuclear magnetic resonance spectrum data, and is simple in data treatment and relatively fast in algorithm.

Description

technical field [0001] The invention relates to an image processing method, in particular to an automatic spectral peak alignment method, which is suitable for almost all liquid nuclear magnetic resonance spectral shift calibration, and can simultaneously realize rapid extraction of spectral peak variables. The method is suitable for data mining and information extraction for a set of parallel NMR spectral data. Background technique [0002] Ideally, the spectral data acquired by an NMR spectrometer should have consistent chemical shifts and a stable baseline. In the actual analysis process, due to the influence of objective factors such as the pH value and ion concentration of the sample to be tested, as well as the homogeneity of the magnetic field and the experimental temperature during the sampling process, the spectral peaks often have unpredictable shifts, and many factors are insurmountable. Therefore, peak shift calibration is a critical step in NMR spectral data p...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N24/08G01R33/54
Inventor 王杰程吉徐富强
Owner WUHAN INST OF PHYSICS & MATHEMATICS CHINESE ACADEMY OF SCI
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