Prediction of Acrylonitrile–Butadiene–Styrene Mechanical Properties through Compressed-Sensing Techniques

IF 5.6 2区 化学 Q1 CHEMISTRY, MEDICINAL Journal of Chemical Information and Modeling Pub Date : 2024-09-19 DOI:10.1021/acs.jcim.4c00622
Jonah Poort, Milad Golkaram, Pieter Janssen, Jan Harm Urbanus
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Abstract

One of the challenges in the plastic industry is the cost and time spent on the characterization of different grades of polymers. Compressed sensing is a data reconstruction method that combines linear algebra with optimization schemes to retrieve a signal from a limited set of measurements of that signal. Using a data set of signal examples, a tailored basis can be constructed, allowing for the optimization of the measurements that should be conducted to provide the highest and most robust signal reconstruction accuracy. In this work, compressed sensing was used to predict the values of numerous properties based on measurements for a small subset of those properties. A data set of 21 fully characterized acrylonitrile–butadiene–styrene samples was used to construct a tailored basis to determine the minimal subset of properties to measure to achieve high reconstruction accuracy for the remaining nonmeasured properties. The analysis showed that using only six measured properties, an average reconstruction error of less than 5% can be achieved. In addition, by increasing the number of measured properties to nine, an average error of less than 3% was achieved. Compressed sensing enables experts in academia and industry to substantially reduce the number of properties that must be measured to fully and accurately characterize plastics, ultimately saving both costs and time. In future work, the method should be expanded to optimize not only individual properties but also entire tests used to simultaneously measure multiple properties. Furthermore, this approach can also be applied to recycled materials, of which the properties are more difficult to predict.

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塑料工业面临的挑战之一,是对不同等级的聚合物进行表征所花费的成本和时间。压缩传感是一种数据重建方法,它将线性代数与优化方案相结合,从一组有限的信号测量数据中检索信号。利用信号示例数据集,可以构建一个量身定制的基础,从而优化应进行的测量,以提供最高和最稳健的信号重建精度。在这项工作中,压缩传感技术被用于根据对一小部分属性的测量结果来预测众多属性的值。利用 21 个完全表征丙烯腈-丁二烯-苯乙烯样品的数据集构建了一个量身定制的基础,以确定需要测量的最小属性子集,从而实现对其余未测量属性的高重建精度。分析结果表明,仅使用六种测量特性,就能实现小于 5% 的平均重建误差。此外,将测量属性的数量增加到 9 个后,平均误差也能达到 3% 以下。压缩传感技术使学术界和工业界的专家能够大幅减少为全面准确地表征塑料特性而必须测量的特性数量,最终节省成本和时间。在未来的工作中,该方法应加以扩展,不仅能优化单个特性,还能优化用于同时测量多种特性的整个测试。此外,这种方法还可应用于再生材料,因为再生材料的特性更难预测。
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来源期刊
CiteScore
9.80
自引率
10.70%
发文量
529
审稿时长
1.4 months
期刊介绍: The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.
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