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Method and system for determining the structure of long-chain organic compounds using carbon spectrum data

A technology of organic compounds and carbon spectrum data, applied in the fields of electrical digital data processing, special data processing applications, instruments, etc., can solve problems such as unfavorable intelligent retrieval, low similarity, etc., to save research funds, improve scientific research efficiency, and save research. effect of time

Active Publication Date: 2017-02-22
SHANGHAI MICRONMR INFOR TECH CO LTD
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

If the conventional carbon spectrum data comparison method is used, only accurate carbon spectrum values ​​can be compared. Even if the experimental data and literature data of the same long-chain organic compound are compared, the similarity obtained will be very low, which is not conducive to the use of computers for intelligence. retrieve

Method used

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  • Method and system for determining the structure of long-chain organic compounds using carbon spectrum data
  • Method and system for determining the structure of long-chain organic compounds using carbon spectrum data
  • Method and system for determining the structure of long-chain organic compounds using carbon spectrum data

Examples

Experimental program
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Effect test

Embodiment 1

[0038] A method for determining the structure of long-chain organic compounds using carbon nuclear magnetic resonance spectrum data, comprising the steps of:

[0039] 1. User input 14,14.1, 22.67, 31.91,33.42,34.77,51.56,70.11,72.4,77.4,84.93,

[0040] 174.94, set the solvent option to CDCl 3 , with a tolerance of 1.

[0041] 2. The system retrieves the solvent as CDCl from the database 3 Two sets of carbon spectrum data:

[0042] The compound number is 5, and the carbon spectrum values ​​are 14.1, 14.1, 33.42, 34.77, 51.56, 70.11, 72.4, 77.4, 84.93, 174.94, 22.67-31.91. Among them, 22.67-31.91 is an inaccurate carbon spectrum value.

[0043] The compound number is 250, and the carbon spectrum values ​​are 14, 56.8, 102.3, 119.4, 129.9, 130, 151.7, 161.2, 181.8, 183, 22.4-32.

[0044] Read the above two sets of data into the temporary table.

[0045] 3. Compare the two sets of carbon spectrum data in the temporary table with the carbon spectrum data input by the user,

...

Embodiment 2

[0074] The input module is used to input the carbon spectrum data of the long-chain organic compound whose structure is to be determined, and set the parameter conditions of the input carbon spectrum data, and the parameter conditions include deuterated reagents, tolerance values ​​and weighted values ​​a;

[0075] The storage module is the basic unit for establishing the database, and stores the carbon spectrum data, structure and name of long-chain organic compounds with known structures;

[0076] The processing module extracts each group of carbon spectrum data that meets the parameter conditions in the storage module, and performs cyclic comparison with the input carbon spectrum data, records the number of carbon spectrum values ​​that match successfully, and Calculate the matching similarity between each group of carbon spectrum data and the input carbon spectrum data, and the calculation formula of the matching similarity is

[0077] Among them, a+b=1, 0

...

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Abstract

The invention provides a method and a system for determining a long chain organic compound structure by using nuclear magnetic resonance carbon spectrum data. The method comprises the following steps of inputting the carbon spectrum data of the long chain organic compound with an undetermined structure, and setting a parameter condition of the input carbon spectrum data, wherein the parameter condition comprises a deuterium reagent and a tolerance value; extracting the carbon spectrum data of an organic compound with a known structure matched with the deuterium reagent in the parameter condition from a database, and reading the carbon spectrum data into a temporary table; circularly comparing each group of carbon spectrum data in the temporary table and the input carbon spectrum data, wherein each group of carbon spectrum data in the temporary table comprises precise carbon spectrum data and non-precise carbon spectrum data; recording the number of carbon spectrum values of each group of carbon spectrum data in the temporary table successfully matched with the input carbon spectrum data; calculating the matching similarity of each group of carbon spectrum data in the temporary table and the input carbon spectrum data. By the method, research time is reduced, the scientific research efficiency is improved, and the scientific research cost is reduced.

Description

technical field [0001] The invention relates to a method and system for quickly determining the structure of long-chain organic compounds by using partial carbon nuclear magnetic resonance spectrum data. Background technique [0002] Carbon-13 Nuclear Magnetic Resonance (Carbon-13 Nuclear Magnetic Resonance, 13 C-NMR) technology began to be applied to the structural analysis of compounds in the 1970s. The carbon spectrum data has the advantages of high accuracy, wide distribution range, less overlap, and easy identification. It has become a fingerprint feature for determining the structure of organic compounds. So far, it has accumulated The carbon nuclear magnetic resonance spectrum data of about 50,000 long-chain organic compounds have been collected. [0003] In the field of organic chemistry research, the determination of the structure of the isolated unknown compound based on the carbon NMR data has always relied on personal experience and manual literature review. Pe...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F19/00
Inventor 马文辉蔡芳正
Owner SHANGHAI MICRONMR INFOR TECH CO LTD
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