19-11-2017

Basic screening of images

The multivariate approach

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

Basic screening of hyperspectral images

Basic screening

The beginning is essential in order to know your images and the future issues:

- What is the target?

- Spectral issues: Spikes, baseline drifts, noise, strange wavelengths, etc.

- Spatial issues: Shadows, shapes, dead pixels, unnecessary areas, mask, etc.

- Selective information in the spectra or in the surface

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

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 19-11-2017

Basic screening of hyperspectral images

Basic screening

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

Multivariate approach

Multivariate approach

One sample 81 x 81 pixels  6561 spectra collected at 476 λ  3123036 data points!!!

False color image at 5000 cm-1 of All the NIR spectra collected
API + 4 excipients

MULTIVARIATE ANALYSIS

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

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 19-11-2017

Multivariate approach

Multivariate approach

It is a complex (very easy with HYPER-Tools) path

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

Multivariate approach

Multivariate approach

There are NOT absolute solutions or answers

How many PCs?

What is the best pre-processing?
Gaussian filters or wavelets?
SNV or MSC?
Autoscale or pareto?
Venetian blinds or random subsets?
SIMPLISMA or endpoint members?
How to decide the number of clusters?
Erosion or close?
What is the proper tool for thresholding?
FCM or Kmeans?
SIMCA or PLS-DA?
Linear or non-linear methods?
MCR with non-negativity or surface constraint?
Etc…
Etc…
Etc…

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

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 19-11-2017

Multivariate approach

Multivariate approach

It really depends on the final aim

What is the real aim of analyzing images?

To obtain a final surface of response that is as selective as possible to

something that we want to quantify or classify

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

Multivariate approach

Multivariate approach

It really depends on the final aim

How do we get there?

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

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 19-11-2017

Multivariate approach

Multivariate approach

There is not an unique analytical path

It strongly depends on your “school” of knowledge:

Similar algorithms with completely different names:

Chemometrics  Curve resolution = Nonlinear spectral unmixing  Remote sensing

Different algorithms for the same purpose:

Chemometrics  smoothing, derivatives, Linear models
Remote sensing  wavelets, de-noising, SVM

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

Multivariate approach

Hypercube pre-processing

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

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 19-11-2017

Multivariate approach

Corrected hypercube processing

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

Multivariate approach

Image processing

FOOD, U. Copenhagen, Denmark. www.models.life.ku.dk www.hypertools.org jmar@life.ku.dk

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19-11-2017