pca [pc=<number of PCs which should be extracted; defaults to 5>] \
[file=<filename.sdf where results will be saved in SDF format>]
is used to perform a Principal Component Analysis (PCA) using the
NIPALS algorithm [1
]. By default, 5 principal
components (PC) are extracted. The values of the scores are printed on
the main output. Additional information about the PCA
analysis may subsequently be requested through the
keywords. Additionally, if the
parameter is specified, a file with the PCA statistics
is generated in SDF format, ready to be imported in
a molecular modeling software.
# the following
command performs a PCA extracting 5 principal components
- Wold,S.; Sjöström, M.; Eriksson, L.
Chemometrics Intell. Lab. Syst.
2001, 58, 109-130.