A classification tool for N-way arrays based on SIMCA methodology
A classification tool for N-way arrays based on SIMCA methodology
A classification tool for N-way arrays based on SIMCA methodology
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Overview of 2-<str<strong>on</strong>g>way</str<strong>on</strong>g> <strong>SIMCA</strong><br />
<strong>SIMCA</strong> evoluti<strong>on</strong><br />
evoluti<strong>on</strong> of original <strong>SIMCA</strong><br />
Distances estimatti<strong>on</strong>:<br />
– use Mahal<strong>on</strong>obis distance<br />
Degrees of freedom – correcti<strong>on</strong> procedures:<br />
F = d p (q)2 / s 0<br />
(q)2<br />
F crit (M-A),(N-A-1)(M-A)<br />
PC2<br />
S p<br />
(q)<br />
Class<br />
space<br />
PC1<br />
–<br />
Orthog<strong>on</strong>al<br />
use cross-validated<br />
Distance [1,<br />
residuals<br />
2]<br />
in<br />
– use <strong>on</strong>ly Orthog<strong>on</strong>al distance<br />
– use <strong>on</strong>ly Leverage values [3]<br />
‣use ½[(N-A-1)(M-A)] in F crit<br />
‣correct F *N/(N-A-1)<br />
‣use F crit (a-A)(N-A-1)/N, (N-A-1)(a-A)<br />
‣correct F *(N-1)/(N-A-1)<br />
‣correct F *N/(N-A-1) and use F crit 1, (N-A-1)<br />
See references 15-18 in [1]<br />
1. R.D. Maesschalck, A. Candolfi, D.L. Massart, S. Heuerding, Chemom. Intell. Lab.<br />
Syst. 47 (1999) 65-77<br />
2. G.R. Flaten, B. Grung, O.M. Kvalheim, Chemom. Intell. Lab. Syst. 72 (2004) 101<br />
3. Todeschini et al., Chemom. Intell. Lab. Syst. In press<br />
TRICAP 2009<br />
Dr. Marina CocchiMORE chemometrics,<br />
Department of Chemistry-University of Modena
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