Cluster analysis applied to regional geochemical data: Problems and possibilities

Cluster analysis can be used to group samples and to develop ideas about the multivariate geochemistry of the data set at hand. Due to the complex nature of regional geochemical data (neither normal nor log-normal, strongly skewed, often multi-modal data distributions, data closure), cluster analysis results often strongly depend on the preparation of the data (e.g. choice of the transformation) and on the clustering algorithm selected. Different variants of cluster analysis can lead to surprisingly different cluster centroids, cluster sizes and classifications even when using exactly the same input data. Cluster analysis should not be misused as a statistical “proof” of certain relationships in the data. The use of cluster analysis as an exploratory data analysis tool requires a powerful program system to test different data preparation, processing and clustering methods, including the ability to present the results in a number of easy to grasp graphics. Such a tool has been developed as a package for the R statistical software. Two example data sets from geochemistry are used to demonstrate how the results change with different data preparation and clustering methods. A data set from S-Norway with a known number of clusters and cluster membership is used to test the performance of different clustering and data preparation techniques. For a complex data set from the Kola Peninsula, cluster analysis is applied to explore regional data structures.