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Self organising maps for visualising and modelling

机译:自组织地图以进行可视化和建模

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The paper describes the motivation of SOMs (Self Organising Maps) and how they are generally more accessible due to the wider available modern, more powerful, cost-effective computers. Their advantages compared to Principal Components Analysis and Partial Least Squares are discussed. These allow application to non-linear data, are not so dependent on least squares solutions, normality of errors and less influenced by outliers. In addition there are a wide variety of intuitive methods for visualisation that allow full use of the map space. Modern problems in analytical chemistry include applications to cultural heritage studies, environmental, metabolomic and biological problems result in complex datasets. Methods for visualising maps are described including best matching units, hit histograms, unified distance matrices and component planes. Supervised SOMs for classification including multifactor data and variable selection are discussed as is their use in Quality Control. The paper is illustrated using four case studies, namely the Near Infrared of food, the thermal analysis of polymers, metabolomic analysis of saliva using NMR, and on-line HPLC for pharmaceutical process monitoring.
机译:本文描述了SOM(自我组织图)的动机以及由于更广泛可用的现代,更强大,具有成本效益的计算机而通常更易于访问它们。讨论了它们与主成分分析和偏最小二乘相比的优势。这些允许应用到非线性数据,而不是最小二乘解,误差的正态性以及离群值的影响较小。此外,还有许多直观的可视化方法可以充分利用地图空间。分析化学的现代问题包括在文化遗产研究中的应用,环境,代谢组学和生物学问题,导致数据集复杂。描述了可视化地图的方法,包括最佳匹配单位,命中直方图,统一距离矩阵和组成平面。讨论了用于分类的监督SOM,包括多因素数据和变量选择,以及它们在质量控制中的用法。本文使用四个案例研究进行了说明,分别是食品的近红外,聚合物的热分析,使用NMR的唾液代谢组学分析以及用于制药过程监控的在线HPLC。

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