Organic compound explosive characteristic prediction method based on support vector machine

A technology of support vector machines and organic compounds, applied in the direction of fuel oil testing, instruments, calculation models, etc., can solve the problems of small application range, cumbersome calculation, poor prediction accuracy, etc., and achieve the effect of good generalization performance

Active Publication Date: 2009-01-07
NANJING UNIV OF TECH
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Problems solved by technology

[0013] The purpose of the present invention is to invent a method for predicting the explosive characteristics of organic compounds based on support vector machines in view of the problems of poor prediction accuracy, cumbersome calculations, and small scope of application of the existing methods for predicting the explosive characteristics of organic compounds.

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  • Organic compound explosive characteristic prediction method based on support vector machine
  • Organic compound explosive characteristic prediction method based on support vector machine
  • Organic compound explosive characteristic prediction method based on support vector machine

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Embodiment Construction

[0051] The present invention will be further described below in conjunction with the accompanying drawings and embodiments.

[0052] like figure 1 , 2 , 3, 4 shown.

[0053] A support vector machine-based method for predicting the explosion characteristics of organic compounds, which includes the establishment and application of the model, in which the establishment of the model is the key. After the modeling is completed, only the molecular group of the organic compound to be predicted needs to be used as an input parameter The corresponding combustion and explosion characteristic values ​​can be obtained by inputting into the built model. The modeling mainly involves six steps:

[0054] (1) Collation of experimental data

[0055] A series of organic compounds are selected according to certain statistical and structural standards to constitute the sample set for QSPR research. The conditions for compound selection are statistical randomness, structural representativeness...

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Abstract

The invention relates to a forecasting method of burning and explosion characteristics of organic compounds based on a support vector machine; the method utilizes various structural parameters which reflect the structural characteristics of molecules to describe the burning and explosion characteristics of organic matters according to the principle that various burning and explosion characteristics are decided by the molecular structure; the introduction of the support vector machine of a powerful machine learning algorithm can carry out training and forecasting to the burning and explosion characteristics of the organic matter and the nonlinearity, nondeterminacy and complexity which exist in the molecular structure, thus establishing a forecasting module with stability and effectiveness; the established forecasting module is applied in the forecasting of the burning and explosion characteristics of other unknown compounds with the advantages of high forecasting precision, fastness and convenience.

Description

technical field [0001] The invention relates to the technical field of organic chemical industry, in particular to a method for predicting the explosive characteristics of organic compounds, in particular to a method for predicting the explosive characteristics of organic compounds based on support vector machines. Background technique [0002] In recent years, with the rapid development of science and technology, new materials and new substances emerge in an endless stream. At present, more than 40 million chemical substances have been discovered and synthesized, among which there are more than 70,000 commonly used chemicals, and tens of thousands of new chemicals come out every year. Among the many chemical substances, many substances are flammable, explosive and other dangerous characteristics, and there is a possibility of fire and explosion accidents in the process of production, use, storage and transportation. [0003] For so many chemical substances, mastering their...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N33/22G06N1/00G06N99/00
Inventor 蒋军成潘勇王睿曹洪印
Owner NANJING UNIV OF TECH
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