Megavariate analysis of environmental QSAR data. Part II--investigating very complex problem formulations using hierarchical, non-linear and batch-wise extensions of PCA and PLS.
Three extensions of the basic PCA and PLS methodologies are described. These extensions are hierarchical, non-linear and batch-based in nature. The objectives of these methods are to assist in problem understanding and problem solving in very complex (QSAR) problem formulations. The method extensions are illustrated using two example QSAR data sets containing many X- and Y-variables.
Eriksson
Lennart
L
Umetrics AB, POB 7960, S-907 19, Umeå, Sweden. lennart.eriksson@umetrics.com
Andersson
Patrik L
PL
Johansson
Erik
E
Tysklind
Mats
M
D015386:Hazardous Substances / Q000633:toxicity*; D016018:Least-Squares Analysis; D008956:Models, Chemical; D015233:Models, Statistical; D025341:Principal Component Analysis / Q000379:methods*; D021281:Quantitative Structure-Activity Relationship; D014116:Toxicology / Q000379:methods*
D015386:Hazardous Substances