Construction method and application of structure-activity relationship model of modified biosorbent

A biosorbent, structure-activity relationship technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems such as limited ability to describe data information, reduced method generalization ability, and complex data space. Shorten the development cycle, avoid the waste of financial and material resources, and improve the effect of screening efficiency

Inactive Publication Date: 2017-05-24
JIANGXI UNIV OF SCI & TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Traditional feature selection methods such as stepwise regression have limited ability to describe data information, and as the number of data categories, samples, and dimensions increase, the data space becomes more and more complex, and the generalization ability of the method continues to decline.

Method used

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  • Construction method and application of structure-activity relationship model of modified biosorbent
  • Construction method and application of structure-activity relationship model of modified biosorbent
  • Construction method and application of structure-activity relationship model of modified biosorbent

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0037] Example 1: SVR model for adsorption of trivalent arsenic ions on inorganically modified wheat grains

[0038] Step A: choose wheat grains, a by-product of the beer industry that is cheap, easy to obtain and rich in lignocellulose, as the raw material for the biosorbent;

[0039] Step B: adopting an inorganic modification method to measure the ability of the modified wheat grains to adsorb trivalent arsenic ions in groundwater, and take the removal rate index of trivalent arsenic ions in water as the adsorption rate;

[0040] Step C: After obtaining the relevant test data, perform test data preprocessing, and make the norm of the data less than 1 after transformation;

[0041] Step D: Select the descriptor type of the molecular structure of inorganic modified wheat grains as a theoretical calculation descriptor, and the generation and calculation of the descriptors are realized through the descriptor calculation system of the E-Dragon software, and 1666 descriptors are g...

Embodiment 2

[0047] Example 2: SVR model for adsorption of trivalent arsenic ions on organic (hydroxyl) modified wheat grains

[0048] Step A: choose wheat grains, a by-product of the beer industry that is cheap, easy to obtain and rich in lignocellulose, as the raw material for the biosorbent;

[0049] Step B: adopt organic (hydroxyl) modification method to measure the ability of modified wheat grains to adsorb trivalent arsenic ions in industrial wastewater, and take the removal rate index of trivalent arsenic ions in wastewater as the adsorption rate;

[0050] Step C: After obtaining the relevant test data, perform test data preprocessing, and make the norm of the data less than 1 after transformation;

[0051] Step D: Select the descriptor type of the molecular structure of organically modified wheat grains as a theoretical calculation descriptor. The generation and calculation of the descriptors are realized through the descriptor calculation system of the E-Dragon software, and 1666 ...

Embodiment 3

[0057] Example 3: SVR model for adsorption of trivalent arsenic ions on organic (amido) modified wheat grains

[0058] Step A: choose wheat grains, a by-product of the beer industry that is cheap, easy to obtain and rich in lignocellulose, as the raw material for the biosorbent;

[0059] Step B: adopt the PAM modification method containing amide groups, measure the ability of the modified wheat grains to adsorb trivalent arsenic ions in industrial wastewater, and use the removal rate index of trivalent arsenic ions in the wastewater as the adsorption rate;

[0060] Step C: After obtaining the relevant test data, perform test data preprocessing, and make the norm of the data less than 1 after transformation;

[0061] Step D: Select the descriptor type of the molecular structure of PAM-modified wheat grains as a theoretical calculation descriptor. The generation and calculation of the descriptors are realized through the descriptor calculation system of the E-Dragon software, an...

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Abstract

The invention relates to a novel method of building a structure-activity relationship model of modified biomaterial adsorbing heavy metal ions and application thereof. The method includes the steps of 1, selecting biomaterial which is low in price, easy to obtain and rich in lignocellulose; 2, measuring an index of removal rate of heavy metal ions in water by means of a series of physiochemical modifications; 3, preprocessing acquired test data; 4, selecting the type of a molecular structure descriptor of the biomaterial, performing calculation, and building a molecular structure descriptor set; 5, screening molecular descriptors on the basis of low-rank modeling; 6, building the structure-activity relationship model of modification conditions, post-screening molecular descriptors and the index of removal rate of heavy metal ions in the water (waste water) on the basis of a support vector machine, and optimizing parameters. The method has the advantages that the design and synthesis of high-performance adsorbent can be effectively guided, the development cycle of efficient adsorbent of heavy metal ions is greatly shortened, and waste of financial and material resources is avoided.

Description

technical field [0001] The invention applies the low-rank modeling theory to the construction of the structure-activity relationship model of the modified biological adsorbent, and applies it to the construction of the structure-activity relationship model of the low-concentration trivalent arsenic ion As(III) in the adsorption of modified wheat grains, and relates to a A new method and application of structure-activity relationship model construction for the adsorption of heavy metal ions by modified biological materials. Background technique [0002] With the rapid development of modern industry, the discharge of wastewater containing heavy metal ions has increased sharply, resulting in serious pollution of surface water and groundwater. Traditional heavy metal (waste) water treatment methods have been unable to take into account both economic benefits and practical effects, so in recent years researchers have turned their research attention to the application of biologica...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F17/50
Inventor 梁礼明陈云嫩陈召阳吴健冯新刚
Owner JIANGXI UNIV OF SCI & TECH
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