Near infrared spectrum similarity calculation method and device and qualitative analysis system of substances

A near-infrared spectrum and similarity calculation technology, which is applied in the field of qualitative analysis system, can solve problems such as qualitative identification result errors, and achieve the effect of avoiding continuous inspection and exploration and simplifying the workload of users

Active Publication Date: 2018-08-03
SHANDONG UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The correlation coefficient method is a classic method for qualitative analysis of raw and auxiliary materials in near-infrared spectroscopy analysis technology, but it has the disadvantage that it is impossible to set a reasonable threshold for accurate judgment of different types of spectra with high similarity. If the threshold is too low, different types of spectra will be introduced. substances; if the threshold value is too high, the same kind of substances may also be classified as different types due to errors caused by instrument fluctuations, resulting in errors in qualitative identification results

Method used

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  • Near infrared spectrum similarity calculation method and device and qualitative analysis system of substances
  • Near infrared spectrum similarity calculation method and device and qualitative analysis system of substances
  • Near infrared spectrum similarity calculation method and device and qualitative analysis system of substances

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Embodiment 1

[0054] This embodiment discloses a method for calculating the similarity of near-infrared spectra, such as figure 1 shown, including the following steps:

[0055] Step 1: Establish a sample standard reference near-infrared spectrum X; the sample standard reference near-infrared spectrum is the near-infrared spectrum of the selected standard reference sample, or determined by the near-infrared spectrum of multiple batches of samples measured according to the relevant technical requirements .

[0056] Step 2: Obtain the near-infrared spectrum Y of the sample to be tested;

[0057] Step 3: deduce the calculation formula of spectral similarity step by step according to the following theory, and calculate the difference spectrum between the standard reference near-infrared spectrum of the sample and the near-infrared spectrum of the sample to be tested, then:

[0058]

[0059] that is

[0060]

[0061] Transform the formula further

[0062]

[0063] Therefore, the righ...

Embodiment 2

[0077] The purpose of this embodiment is to provide a computing device.

[0078] A kind of device that is used for near-infrared spectrum similarity calculation, comprises memory, processor and is stored on the memory and can run on the computer program on processor, when described processor executes described program, realize following steps, comprising:

[0079] Establish standard sample near-infrared spectrum;

[0080] Obtain the near-infrared spectrum of the sample to be tested;

[0081] Calculate the difference and the cosine of the vector between the near-infrared spectrum of the standard sample and the near-infrared spectrum of the sample to be tested;

[0082] Calculate the similarity based on the difference and the cosine of the angle:

[0083]

[0084] in, Indicates the vector difference, cosθ indicates the cosine of the included angle; u and v are adjustable sensitivity factors, the value range is 0≤u (or v)≤+∞, and the default value is 1.

[0085] Among the...

Embodiment 3

[0087] The purpose of this embodiment is to provide a computer-readable storage medium.

[0088] A computer-readable storage medium, on which a computer program is stored, and when the program is executed by a processor, the following steps are performed:

[0089] Establish standard sample near-infrared spectrum;

[0090] Obtain the near-infrared spectrum of the sample to be tested;

[0091] Calculate the difference and the cosine of the vector between the near-infrared spectrum of the standard sample and the near-infrared spectrum of the sample to be tested;

[0092] Calculate the similarity based on the difference and the cosine of the angle:

[0093]

[0094] in, Indicates the vector difference, cosθ indicates the cosine of the included angle; u and v are adjustable sensitivity factors, the value range is 0≤u (or v)≤+∞, and the default value is 1.

[0095] Among them, X represents the near-infrared spectrum of the standard sample, Y represents the near-infrared spec...

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Abstract

The invention discloses a near infrared spectrum similarity calculation method and device and a qualitative analysis system of substances. The method comprises the following steps: a near infrared spectrum of a standard sample is established; a near infrared spectrum of a to-be-detected sample is obtained; vector difference and included angle cosine between the near infrared spectrum of the standard sample and the near infrared spectrum of the to-be-detected sample are calculated; similarity is calculated on the basis of the difference and the included angle cosine: S=D(cos theta)<v>, wherein D represents the vector difference, cos theta represents the included angle cosine, u and v are adjustable sensitivity factors, and u(or v) ranges from 0 to positive infinity. With adoption of thecalculation method, similarity level of the samples can be reflected from chemical composition and content difference of the samples, the substances can be identified more accurately, and the method meets demands of various complicated sample systems.

Description

technical field [0001] The invention belongs to the field of near-infrared spectrum qualitative analysis, in particular to a similarity evaluation calculation method, device and qualitative analysis system based on sample near-infrared spectrum. Background technique [0002] According to the definition of ASTM, the near-infrared spectral region refers to electromagnetic waves with a wavelength in the range of 780-2526nm, which can reflect the frequency multiplication and combined frequency absorption of organic C-H, O-H, N-H and other groups. The near-infrared spectral analysis technology has many advantages: (1 ) The analysis speed is fast, the output is large, and the spectrum acquisition time is about 1-2s, and the properties and composition of the sample can be quickly obtained according to the existing model; (2) It does not destroy the sample, does not use reagents, and does not pollute the environment. The acquisition of near-infrared spectrum can be through transmiss...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N21/359
CPCG01N21/359G01N2021/3595
Inventor 张惠臧恒昌聂磊
Owner SHANDONG UNIV
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