A classification tool for N-way arrays based on SIMCA methodology

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SIMCA extension to N-<strong>way</strong> algorithm flow chart X , Class index Methods Fac Min - Fac MAx XvalResult Xfit Result XtestResult Classification routine Loop on classes choose CV splits Loop on Factors pretreatment model on calibration set external test set estimation other classes samples estimation CV estimation calculate H, H_CV, D_CV, D-statistics store models and statistics as structured <strong>arrays</strong>(f,c) end factors end classes Loop on classes LV’s corresponding to minium press apply the different <strong>classification</strong> rules calculate SENS, SPEC, Test set assignation Loop on Factors apply different <strong>classification</strong> rules calculate SENS, SPEC, Test set assignation store SENS, SPEC as 3w-<strong>arrays</strong>(c, …,f) store test set assignation as structured array end factors end classes store data SENS = % of samples belonging to the class correctly recognized SPEC = % of samples not belonging to the class correctly refused Graphical representation routine SENS , SPEC TRICAP 2009 Dr. Marina CocchiMORE chemometrics, Department of Chemistry-University of Modena
Simulated data 3 (+ 2) Data sets n x 40 x 40 class1 class2 class3 ‣3 classes ‣generated by a pseudo 4 Factors PARAFAC models varying means and std of each class ‣two dat sets have the same means and std but lower number of objects per class ‣<strong>for</strong> sim1-sim3 each class random split train/test sets sim 1 sim 1, sim 2, sim3 40 32 36 sim 1 small1 6 7 8 sim 1 small2 12 12 15 test same <strong>for</strong> all sets 10 8 9 sim 2 sim 3 TRICAP 2009 Dr. Marina CocchiMORE chemometrics, Department of Chemistry-University of Modena
Page 1 and 2: A classification <
Page 3 and 4: Context Why N-way
Page 5 and 6: Overview of 2-way
Page 11 and 12: SIMCA extension to N-way</s
Page 13: SIMCA extension to N- way</
Page 17 and 18: Sim 1 PARAFAC [3 4 4] Sim1 class 3:
Page 19 and 20: Sim 1 small small 1 SENSITIVITY H/Q
Page 21 and 22: Sim 2 PARAFAC [3 4 4] ‣ in this c
Page 23 and 24: Sim 3 PARAFAC [2 3 2] ‣ essential
Page 25 and 26: Sim 3 PARAFAC [2 3 2] Coomans 2 vs
Page 27 and 28: Parma Ham Data set Jens K.S. Mølle
Page 29 and 30: Parma Ham With AP limits the only c
Page 31 and 32: Parma Ham Coomans plots 1 vs. 2 TRI
Page 33 and 34: Extra Vergin Oliv Oil (EVOO) Data s
Page 35 and 36: EVOO Data set Preprocessing ‣ 3 r
Page 37 and 38: EVOO Data set NSIMCA analysis ‣in
Page 39 and 40: Final remarks Perspective ‣ sampl
Page 41 and 42: atio objs/LVs 41

A classification tool for N-way arrays based on SIMCA methodology

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