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Infrared spectrum modeling toolkit and development method and application therefor

A technology of infrared spectroscopy and toolkit, which is applied in the field of infrared spectroscopy modeling toolkit and its development, can solve the problems of non-chemometrics, difficult determination and quantitative analysis, etc., and achieve clear modules, easy operation, friendly and visual interface Effect

Inactive Publication Date: 2016-03-23
GUANGDONG PHARMA UNIV
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Problems solved by technology

[0003] However, due to the influence of baseline, background, noise, overlapping peaks, etc., the infrared spectrum signals of complex systems such as traditional Chinese medicine are difficult to achieve accurate qualitative and quantitative analysis through simple data processing methods. Modeling provides technical support
In view of the fact that there is no infrared spectral modeling toolkit in the medical field, and the relevant researchers generally do not have a background in chemometrics, it is urgent to develop a simple, easy-to-use infrared spectral modeling toolkit with a GUI interface, so that Greatly reduce the workload of medical research personnel

Method used

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  • Infrared spectrum modeling toolkit and development method and application therefor
  • Infrared spectrum modeling toolkit and development method and application therefor
  • Infrared spectrum modeling toolkit and development method and application therefor

Examples

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Embodiment 1

[0043] This example takes the content analysis of copper in the Chinese medicinal material Lycium barbarum as an example to demonstrate the simple method of using the infrared spectrum modeling toolkit.

[0044] First, the original spectrum collected after the wolfberry is pulverized is opened in the kit of the present invention, such as figure 2 , image 3 and Figure 4 shown.

[0045] Then, click "Spectrum Processing > Derivation" to open the derivation window, such as Figure 5 shown. Select the parameter degree as 1 and Window as 9, click OK, and perform nine-point smoothing of the first derivative, and then save the derivative spectrum, as in Figure 6 shown.

[0046] Click "File > Read Concentration File" to read the corresponding concentration of the target substance copper in wolfberry (accurate concentration determined by the reference method ICP / MS), click "Concentration Processing > Take Logarithm" to read the concentration data For logarithmic transformation...

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Abstract

The invention relates to the field of the medical technology and specifically to an infrared spectrum modeling toolkit and a development method and an application therefor. The toolkit comprises a spectrum file access and integration module, a pre-processing module (spectrogram processing and target substance concentration processing), a wave band optimization module, a modeling module and a model evaluation module. The toolkit has the advantages of friendly and visible interface, clear modules, simple and clear characteristics, easy operation and the like; and even if analyzes without modeling experience can learn to use the toolkit to model easily.

Description

technical field [0001] The invention relates to the technical field of medicine, in particular to an infrared spectrum modeling toolkit and its development method and application. Background technique [0002] Infrared spectrum (IR) technology uses the absorption of substances in the infrared spectrum to quickly determine the composition and content of substances, and can clearly and scientifically give the structural information of substances. It has the advantages of simple sample processing, no consumption of reagents, no pollution, and no damage It is one of the methods suitable for in-situ, online and real-time quantitative analysis of complex samples (such as traditional Chinese medicine and biological products). [0003] However, due to the influence of baseline, background, noise, overlapping peaks, etc., the infrared spectrum signals of complex systems such as traditional Chinese medicine are difficult to achieve accurate qualitative and quantitative analysis throug...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 陈超尹嵩杰王淑美梁生旺
Owner GUANGDONG PHARMA UNIV
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