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Method and system for quickly predicting maximum absorption wavelength of dye

A technology of maximum absorption wavelength and dye, applied in the field of dye absorption spectrum research, can solve the problems of high detection cost and time-consuming, and achieve the effect of simple operation process, convenient use and high timeliness

Pending Publication Date: 2021-12-17
SHANGHAI UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0005] In order to solve the problem of high cost and time-consuming detection of the maximum absorption wavelength of dyes in the prior art, the purpose of the present invention is to overcome the deficiencies in the prior art and provide a method and system for quickly predicting the maximum absorption wavelength of dyes. Calculate the two-dimensional descriptor of the dye, use the maximum correlation minimum redundancy (mRMR) variable screening method, and build a model with the help of the XGBoost algorithm to quickly predict the maximum absorption wavelength value of the dye

Method used

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  • Method and system for quickly predicting maximum absorption wavelength of dye
  • Method and system for quickly predicting maximum absorption wavelength of dye
  • Method and system for quickly predicting maximum absorption wavelength of dye

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Experimental program
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Embodiment 1

[0064] In this embodiment, see figure 1 and figure 2 A method of the maximum absorption wavelength of the dye based on the predicted fast XGBoost algorithm, comprising the steps of:

[0065] After 1) using a computer system, to find an azo dye and a molecular structure corresponding to the maximum absorption wavelength from the experimental literature, data preprocessing, sorting molecular structure of the sample, obtaining a sample of the maximum absorption wavelength Found, pretreatment sample data set as a sample data set subsequent modeling;

[0066] 2) the sample using chemical drawing program of the data set, painting the dye molecular structure obtained collected by descriptor generation program generates respective descriptor;

[0067] 3) the maximum absorption wavelength of the sample data set of experiments is the objective variable, using the generated descriptor as an argument, by the screening method of removing redundant variable arguments, retaining the best subset ...

Embodiment 2

[0074] The present embodiment is substantially the same as first embodiment, is unique in that:

[0075] In the present embodiment, in a) in the step 2, using Chemdraw software, plotted to give the molecular structure of the dye collected, and its molecular structure derived SMILES string, and then generates a corresponding software Dragon descriptor.

[0076] In the present embodiment, in a) in said step 3, the maximum absorption wavelength of the target value of the experimental variables, using Dragon software generated descriptor as an argument, deleting the inter-variable correlation coefficient of 0.99 in the variable a variable, which retained the larger of the self correlation coefficient with the target variable, obtained from the initial screening of variable data, and target variable data sets. The present embodiment calculates the correlation coefficient between the target value and between various features, sorted according to the size of the correlation coefficient, ...

Embodiment 3

[0081] This embodiment is substantially the same as the above embodiment, and in particular

[0082] In the present embodiment, in the step 5), the new self-variable obtained is:

[0083] P (1) = - 0.1468X 1 + 0.07953X 2 + 0.005442X 3 -0.1144x 4 -0.03946X 5 -0.7645x 6 -0.1187x7-0.02542x8 + 0.2509x9 + 0.2106x10 + 1.518x11-1.490x12 + 0.3446x13 + 1.073x14 + 0.1408x15 + 0.008882x16 + 3.373x17-0.08313x18 + 0.08137x19-0.1829x20 + 0.1180x21-0.1042x22-2.007 ;

[0084] P (2) = - 0.3452X 1 -0.001333X 2 -0.1305x 3 + 0.03473X 4 + 0.06318X 5 + 0.5968X 6 -0.08493x 7 -0.05796X 8 -0.4417x 9 -0.0002596X 10 + 0.8958X 11 + 0.6900X 12 -0.1266x 13 + 0.3495X 14 -0.002020X 15 -0.03937X 16 + 4.958X 17 -0.2235x 18 + 0.06097X 19 -0.8796x 20 -0.04725x 21 + 0.007784X 22 -3.015;

[0085] P (3) = - 0.04478X 1 + 0.03094X 2 + 0.1164X 3 + 0.4955X 4 + 0.1280X 5 + 0.5930X 6 -0.2875x 7 + 0.1254X 8 + 0.4020X 9 + 0.08689X 10 -0.6100X 11 + 1.735X 12 -0.01940x 13 + 0.004682X 14 + 0.05438X 15 + 0.2704X 16 + 6.064X 17 -0....

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Abstract

The invention discloses a method and a system for quickly predicting the maximum absorption wavelength of dye based on an XGBoost algorithm. The method comprises the following steps: establishing a data set sample; generating a descriptor; randomly dividing a training set and a test set; screening independent variables; and establishing a rapid prediction model. Based on reliable literature data and a modeling method, the established dye maximum absorption wavelength prediction model has the advantages of high efficiency, convenience, low cost, environmental protection and the like. The method and the system have the advantages of no need of sample synthesis, no need of sample sending detection, low cost and capability of quickly calculating a large number of samples at the same time. The invention provides favorable reference for predicting the maximum absorption wavelength of the dye and subsequently screening the dye meeting the specific color requirement, so that the research and development efficiency is improved, and the research and development period is shortened.

Description

Technical field [0001] The present invention relates to the field absorption spectrum of the dye, particularly to a method and a system based on an algorithm for fast prediction XGBoost maximum absorption wavelength of the dye. Background technique [0002] A dye as a colorant, used extensively for dyeing and printing textiles, paint, plastics, paper, leather, optical communications, food, paints, cosmetics, photographic materials are also widely used. In 1856, British scientist Peter mauveine synthesized piano, opened the era of synthetic dyes. 1862 P.Griess found azo dye - Bismarck brown (BismarckBrown), the development of synthetic dyes has been one hundred fifty years of history, it has become the largest varieties of azo dyes category, accounting for all the world dyes about 70%. [0003] In recent years, as people's desire and pursuit of fashion and beauty for a better life, the textile industry, there have been many new dye products, color variety. In order to meet the hig...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G16C20/70
CPCG16C20/30G16C20/70
Inventor 麦嘉琪陆文聪郑靖申玉姝王君亚
Owner SHANGHAI UNIV
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