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MCR-ALS analysis using initial estimate of concentration profile by EFA

MCR-ALS analysis using initial estimate of concentration profile by EFA. Deducing Chemical Rank (Factor Analysis). Scree plot Indicator function Loading plot Eigen-value ratio …. Calculating Initial estimate by EFA. 1.2. 1.2. 1.2. 1.2. 1.2. Source of differences?.

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MCR-ALS analysis using initial estimate of concentration profile by EFA

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  1. MCR-ALS analysis using initial estimate of concentration profile by EFA

  2. Deducing Chemical Rank(Factor Analysis) • Scree plot • Indicator function • Loading plot • Eigen-value ratio • …

  3. Calculating Initial estimate by EFA

  4. 1.2

  5. 1.2

  6. 1.2

  7. 1.2

  8. 1.2

  9. Source of differences? Rotational ambiguity PCA: D=TP Beer-Lambert: D=CS In MCR we want to reach from PCA to Beer-Lambert • D= TP = TRR-1P, R: rotation matrix • D = (TR)(R-1P) • C=TR, S=R-1P • (R2)(0.5R-1) = RR-1

  10. How can we overcome this problem? More extra constraints: • Selectivity • Peak Shape • Matrix augmentation • Combined hard model

  11. Implementation of selectivity in pure spectra • If we know the pure spectrum of the reactant

  12. 1.2

  13. Implementation of selectivity in concentration profile • At the beginning of reaction only reactant is existed and the other species are absent

  14. 1.2

  15. Two other experiments

  16. Next step?

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