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Screening method for near infrared spectrum wavelength and Raman spectrum wavelength

A technology of near-infrared spectroscopy and Raman spectroscopy, applied in the field of non-destructive analysis, wavelength screening of near-infrared spectroscopy and Raman spectroscopy, can solve the problems of long calculation period of genetic algorithm, easy to fall into the limitation of local optimum, and achieve simplified quantitative Analysis model, high practical value, effect of improving prediction accuracy

Inactive Publication Date: 2010-09-08
NANKAI UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, in these methods, such as the genetic algorithm (GA) has a long calculation cycle and is prone to fall into the local optimum; the uninformative variable elimination method (UVE) uses the leave-one-out cross-validation method, which makes the model have the risk of overfitting

Method used

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  • Screening method for near infrared spectrum wavelength and Raman spectrum wavelength
  • Screening method for near infrared spectrum wavelength and Raman spectrum wavelength
  • Screening method for near infrared spectrum wavelength and Raman spectrum wavelength

Examples

Experimental program
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Effect test

Embodiment 1

[0026] This embodiment is applied to near-infrared spectrum analysis to measure the content of nicotine in tobacco samples. The specific steps are as follows:

[0027] 1) A quantitative analysis model was established by measuring the near-infrared spectra of 800 tobaccos. The spectra were measured by an MPAFT-NIR spectrometer (Bruker, Germany), and the wavenumber range was 3999.7-9002.3cm -1 (2500.2-833.7nm), the sampling interval is about 4 wavenumbers, a total of 1298 wavelength points, the tobacco samples are randomly divided into three parts before modeling, including training set, test set and prediction set, and the number of samples in the training set is 400 , the test set and the forecast set sample size are 200, and the content of nicotine in the sample adopts AAIII type continuous flow analyzer (BRAN+LUBBE, Germany) to measure according to the standard method;

[0028] 2) Using the spectrum of the training set sample and the concentration of nicotine components, pe...

Embodiment 2

[0038] This embodiment is applied to near-infrared spectrum analysis to determine the content of total sugar in tobacco samples. The specific steps are as follows:

[0039] 1) A quantitative analysis model was established by measuring the near-infrared spectra of 400 tobaccos. The spectra were measured by an MPAFT-NIR spectrometer (Bruker, Germany), and the wavenumber range was 3999.7-9002.3cm -1 (2500.2-833.7nm), the sampling interval is about 4 wavenumbers, a total of 1298 wavelength points, the tobacco samples are randomly divided into three parts before modeling, including training set, test set and prediction set, and the number of samples in the training set is 200 , the test set and the forecast set sample size are 100, and the content of total sugar in the sample adopts AAIII type continuous flow analyzer (BRAN+LUBBE, Germany) to measure according to the standard method;

[0040] 2) Using the spectrum of the training set samples and the concentration of total sugar co...

Embodiment 3

[0050] This embodiment is applied to Raman spectroscopic analysis, and the content values ​​of sarcosine and glycine components in biological metabolite samples are respectively determined. A quantitative analysis model was established by measuring the Raman spectra of 86 biological metabolite samples. The Raman spectra were measured by RP-1Raman Identification System (Spectracode Inc., Purdue Research Park, West Lafayette, Indiana, USA), with a wavenumber range of 473.59-2636.3 cm-1, the sampling interval is about 5 wavenumbers, and there are 422 wavelength points in total. Before modeling, the biological metabolite samples were randomly divided into three parts, including training set, test set and prediction set. The number of samples in the training set was 36, and the number of samples in the test set and prediction set was 25. The contents of sarcosine and glycine in biological metabolite samples were prepared according to conventional methods. The implementation steps ...

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Abstract

The invention relates to a screening method for near infrared spectrum wavelength and Raman spectrum wavelength. The method comprises that acquired near infrared spectrum or Raman spectrum and data of concentration of corresponding composition to be detected are divided into a training set, a check set and a prediction set; a PLS model is established by using original spectrum and the concentration of the composition to be detected to obtain a real PLS model coefficient; the concentration of the composition to be detected is ordered randomly and a great number of PLS models are established by using the vectors of the concentration of the composition to be detected and original spectrum matrices; according to the models, the times that a single model coefficient is larger than the real PLS model coefficient are respectively calculated to obtain a corresponding probability value; the wavelength that the probability value is less than a threshold value is reserved; an optimum model is established by using the reserved wavelength to predict the concentration of the composition to be detected of a sample in the prediction set. By adopting the method, the invention has the advantages that the wavelength containing spectral information can be accurately extracted, the quantitative analysis model is simplified, the prediction accuracy of the quantitative analysis model is improved and the new wavelength screening technique is provided for the multivariate calibration analysis of the near infrared spectrum and the Raman spectrum.

Description

technical field [0001] The invention of the method belongs to the non-destructive analysis technology in the field of analytical chemistry, and in particular relates to a screening method for wavelengths of near-infrared spectra and Raman spectra. Background technique [0002] Near-infrared spectroscopy (NIR) is a non-destructive analysis technique, which has the advantages of simple processing, fast analysis speed, and good stability. It has been widely used in agriculture, petrochemical, medical and other industries. However, due to the serious overlap of near-infrared spectral bands, weak signal absorption, and serious background interference, qualitative and quantitative analysis must be performed with the help of chemometric methods. Raman spectroscopy can provide fast, simple, repeatable, and non-destructive qualitative and quantitative analysis, and has good application prospects in the fields of biology, archaeology, and astronomy. At present, the analysis of Raman ...

Claims

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Application Information

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IPC IPC(8): G01N21/35G01N21/65G06N99/00G01N21/359
CPCG01N21/65G01N2201/1293G01N21/359G01N21/3563
Inventor 邵学广徐恒刘智超蔡文生
Owner NANKAI UNIV
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