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The pls package implements principal component regression (PCR) and partial least squares regression (PLSR) in R (R Development Core Team 2006b), and is freely available from the Comprehensive R Archive Network (CRAN), licensed under the GNU General Public License (GPL). The user interface is modelled after the traditional formula interface, as exemplified(More)
Density-based clustering algorithms for multivariate data often have difficulties with high-dimensional data and clusters of very different densities. A new density-based clustering algorithm, called KNNCLUST, is presented in this paper that is able to tackle these situations. It is based on the combination of nonparametric k-nearest-neighbor (KNN) and(More)
This study investigated the relation between vegetation reflectance and elevated concentrations of the metals Ni, Cd, Cu, Zn and Pb in river floodplain soils. High-resolution vegetation reflectance spectra in the visible to near-infrared (400-1350 nm) were obtained using a field radiometer. The relations were evaluated using simple linear regression in(More)
The rapid increase in the size of data sets makes clustering all the more important to capture and summarize the information, at the same time making clustering more difficult to accomplish. If model-based clustering is applied directly to a large data set, it can be too slow for practical application. A simple and common approach is to first cluster a(More)
The last couple of years an overwhelming amount of data has emerged in the field of biomolecular structure determination. To explore information hidden in these structure databases, clustering techniques can be used. The outcome of the clustering experiments largely depends, among others, on the way the data is represented; therefore, the choice how to(More)
For those chemical compounds absorbing in the UV–Vis region and not readily applicable to routine mass spectrometry ionisation methods, liquid chromatography coupled to diode array detection is a convenient platform to perform metabolite profiling. Data processing by hand is labour-intensive and error prone. In the present study a strategy based on(More)
Bootstrap methods have gained wide acceptance and huge popularity in the field of applied statistics. The bootstrap is able to provide accurate answers in cases where other methods are simply not available, or where the usual approximations are invalid. The number of applications in chemistry, however, has been rather limited. One possible cause for this is(More)