Projection methods in chemistry

Visualization of a data set structure is one of the most challenging goals in data mining. Often, chemical data sets are multidimensional, and therefore visualization of their structure is not directly possible. To overcome this problem, the original data is compressed to the few new features by using projection techniques, preserving the original data structure as good as possible, and allowing its visualization. In this paper, a survey of different projection techniques, linear and nonlinear, is given. Their performance is illustrated on chemical data sets, and the advantages and disadvantages are pointed out. (C) 2003 Elsevier Science B.V. All rights reserved.