A method and device for analyzing double doublet double peaks in nuclear magnetic resonance spectrum

A technology of nuclear magnetic resonance spectrum and nuclear magnetic resonance spectrometer, which is applied in the field of nuclear magnetic resonance spectrum double double double peak analysis, to achieve the effect of solving nuclear magnetic resonance structure analysis

Active Publication Date: 2018-09-04
郝洁 +1
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  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] In view of the above problems, the present invention provides a method and device for analyzing double doublet double peaks in nuclear magnetic resonance spectrum, and obtains coupling constants through calculation, so as to solve the problem of nuclear magnetic resonance structures of compounds containing complex ddd peaks in the prior art. parsing flaws

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  • A method and device for analyzing double doublet double peaks in nuclear magnetic resonance spectrum
  • A method and device for analyzing double doublet double peaks in nuclear magnetic resonance spectrum
  • A method and device for analyzing double doublet double peaks in nuclear magnetic resonance spectrum

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Embodiment 1

[0044] See figure 1 This is a schematic flow chart of the method for analyzing double-doubled doublets of nuclear magnetic resonance spectra provided in the first embodiment of the present invention, and the method includes:

[0045] S11. Process each double doublet (ddd) in the obtained compound nuclear magnetic resonance spectrum into four identical doublets based on the Lorentz curve;

[0046] Wherein, the coupling constant of the ddd peak includes a first coupling constant C1, a second coupling constant C2, and a third coupling constant C3, and the coupling constant corresponding to each doublet is the third coupling constant C3;

[0047] S12. Perform Gaussian sampling on the chemical shift of each doublet within a set cut-off interval to obtain the precise chemical shift of each doublet;

[0048] S13. According to preset parameters, apply a Bayesian model to perform Gaussian sampling of the third coupling constant C3 and the chemical shift parameters of the four doublets within a ...

Embodiment 2

[0056] Refer to the first embodiment of the present invention and figure 1 The specific process of steps S11 to S15 described in figure 2 Corresponding to the second embodiment of the present invention figure 1 The processing in step S11 is a schematic flow chart of four identical doublets, and step S11 specifically includes:

[0057] S111. Pass each ddd peak in the obtained compound nuclear magnetic resonance spectrum through the Lorentz curve equation In the formula, r is the half-width of the peak, and x is the chemical shift. Multiple Lorentz curves are obtained, wherein the Lorentz curve is a single peak curve;

[0058] It can be understood that the Lorentz curve is used as the basis for simulating the multiplet curve. The abscissa of the Lorentz curve is the chemical shift (ie ppm), and the ordinate is the signal intensity. The Lorentz curve is the theoretical curve of each peak in the NMR spectrum. It is a single peak. All other complex multi-peaks can be considered as the...

Embodiment 3

[0067] Corresponding to the method for analyzing double-doubled doublets of nuclear magnetic resonance spectra disclosed in the first and second embodiments of the present invention, the third embodiment of the present invention also provides a device for analyzing double-doubled doublets of nuclear magnetic resonance spectra. , See Figure 4 This is a schematic diagram of the structure of the device for analyzing the double-doubled doublet of nuclear magnetic resonance spectrum provided in the third embodiment of the present invention, and the device includes:

[0068] Processing module 1 is used to process each double doublet (ddd) in the obtained compound nuclear magnetic resonance spectrum into four identical doublets based on the Lorentz curve;

[0069] Wherein, the coupling constant of the ddd peak includes a first coupling constant C1, a second coupling constant C2, and a third coupling constant C3, and the coupling constant corresponding to each doublet is the third couplin...

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Abstract

The invention discloses a method and device for analyzing doublets of double doublets (ddd) containing a complicated coupling mode in analysis to a compound structure by using a nuclear magnetic resonance spectrum. The method comprises the following steps: treating each acquired doublet of double doublets in a compound nuclear magnetic resonance spectrum into four identical doublets on the basis of a lorenz curve; carrying out Gaussian sampling to obtain accurate chemical transfer of each doublets; and finally calculating to obtain coupling constants. In the method, the lorenz curve is taken as a basis, the doublets are established at first, then ddd peak coupling constants are automatically sampled in a preset section by a Bayesian model, accurate curves and coupling constants are obtained, finally, parameter information of a ddd peak in a compound nuclear magnetic resonance structure is filled, and the shortcomings of analysis to the nuclear magnetic resonance structure of a compound containing a ddd peak in the prior art are overcome.

Description

Technical field [0001] The present invention relates to the technical field of compound structure analysis, and in particular to a method and device for analyzing the doublet doublet of nuclear magnetic resonance spectrum based on Lorentz curve. Background technique [0002] Automatically decode the hydrogen nuclear magnetic resonance spectra of compounds with complex unknown structures. The obtained coupling modes and coupling constants are of great help in determining the structure of the compound. At the same time, it can eliminate the need for more experiments to complete the compound structure verification and analysis process. The structure of different parts of the compound will be displayed as curves in different coupling modes in different regions of the NMR spectrum. For the doublet of doublet of doublets (ddd), the accuracy of the coupling constant is manually analyzed. low. Even if it is the same ddd peak, under different coupling constants, the curve performance is ...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G01N24/08
CPCG01N24/087
Inventor 郝洁
Owner 郝洁
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