Classification of multiway analytical data based ...英文文献资料.pdf

a n a l y t i c a c h i m i c a a c t a 6 0 5 ( 2 0 0 7 ) 134–146 a v a i la b le at ww w.scie ncedirect. com j o u rn al h omepage: www.elsevi er.c om /locate/aca Classification of multiway analytical data based on MOLMAP approach Davide Ballabio ∗, Viviana Consonni, Roberto Todeschini Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1, 20126 Milano, Italy a r t i c l e i n f o a b s t r a c t Article history: A new method for the study of molecule chemical information organized into three-way data Received 16 August 2007 structures (MOLMAP) was recently proposed in literature. Basically, MOLMAP molecular fin- Received in revised form gerprints are calculated by projecting bond properties of molecules into Kohonen networks 17 October 2007 and used to generate molecular descriptors for QSAR modeling. Since this technique has Accepted 18 October 2007 never been applied to other kinds of chemical multiway data, in this study classification Published on line 24 October 2007 models were carried out by means of MOLMAP approach on three-way analytical datasets of electronic nose and fluorescence data. For comparing purposes, other classification meth- Keywords: ods were applied to the same datasets: Discriminant Analysis on the PARAFAC scores and Classification Partial Least Square-Discriminant Analysis (PLS-DA) on the unfolded data. Multiway Since the MOLMAP approac