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Getting rid of Rayleigh. Åsmund Rinnan. Introduction Fluorescence. Emitted from sample. Excites sample. Sample. Light source. Detector. Introduction Fluorescence. Introduction PARAFAC. Can be seen as an expansion of PCA from two-way data to multi-way data. X is the EEM

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introduction fluorescence
IntroductionFluorescence

Emitted

from sample

Excites

sample

Sample

Light

source

Detector

introduction parafac
IntroductionPARAFAC

Can be seen as an expansion of PCA from two-way data to multi-way data

X is the EEM

a are the scores

b are the emissionspectra

c are the excitationspectra

E is the residuals

introduction light scatter the trouble maker
IntroductionLight scatter – The trouble maker

1st order Rayleigh

Raman

2nd orderRayleigh

Excitation

Emission

getting rid of rayleigh
Getting rid of Rayleigh
  • Cut off and insert missing/ zeros
  • Subtraction of standard
  • Weights
  • Modeling of Rayleigh
missing values
Missing values

Signal/

Data area

Missing

values

Zeros

Thygesen, Rinnan, Barsberg & Møller

example
Example
  • 18 wood samples
  • 4 different levels of p-benzoquinone adsorbed in the fiber cell walls
  • 30 emission wavelengths x 35 excitation wavelengths

Thygesen, Rinnan, Barsberg & Møller

slide18
WOW!

None

Weighted

Zeros

Non-Negativity

so now rayleigh is finished right
So, now Rayleigh is finished, right?
  • The data presented so far is a bit simple  Sugar data

1st order Rayleigh

Emission

Excitation

weighting miles
Weighting - MILES

Emission loadings

Excitation loadings

using a band of missing values hard weights
Using a band of missing valuesHard weights

Emission loadings

Excitation loadings

using a band of missing values miles weights
Using a band of missing valuesMILES weights

Emission loadings

Excitation loadings

another method why why why
Another method?Why, why, why?
  • The Rayleigh scatter width has to be estimated quite accurately
  • The band width of missing data should also be correct
  • What about an automatic method of removing the Rayleigh scatter, that was not so prone to the estimation of the width of the Rayleigh scatter?
  • Modeling the Rayleigh is the answer!
modeling rayleigh
Modeling Rayleigh
  • A Gauss-Lorentz curve fitting method
modeling rayleigh1
Modeling Rayleigh

Rinnan, Booksh & Bro

with constraints even better
With constraints even better

Emission loadings

Excitation loadings

Rinnan, Booksh & Bro

slide29
Thanks to: Rasmus Bro, Karl Booksh, Lisbeth G Thygesen, Søren Barsberg, Jens K S Møller and Charlotte Andersen
  • Thank you for your attention