FACT – Free Access Chemometric Toolbox :

a new chemometric toolbox for SCILAB

JC BOULETD.BERTRAND

G.MAZEROLLES

JM ROGER

What is chemometrics ?

Chemometrics is the science of relating measurements made on a chemical system or process to the state of the system via application of mathematical or statistical methods (International Chemometric Society).

Chemometrics is the science of extracting information from chemical systems by data-driven means (Wikipedia).

Spectrum visualization

chemometrics

Ex : near infrared spectra of wheat flour

Ex : partial least squares regression

Sample classification

Compound quantification ...

Ex : discriminant   analysis

Where are chemometric applications?

Almost everywhere !

Drug industry

Oil industry And many others...

Food industry

PAT (FDA/US): process access technology

quality control

quality control

Why one more chemometric toolbox ?

Toolboxes /softwares already exist...

… with the pros and cons of commercial softwares.

Which free platform?

OCTAVE

- syntax and performances too different from Matlab

- same syntax as Matlab- difficult to use, not enough friendly- performances ?

- performances close to Matlab- recent improvements- teached in France

X

X

How FACT was designed

→ 100% free

Starting point :

+ functions of the

co-authors

Specifications :

→ Famous methods + new & promising methods

1- tutorials & datasets - to get started-

2- abc_fact html help page

3- Div objects - data-individuals-variables-

Focus on 3 features :

→ Easy to use

1- Getting started

FACT web page(google: fact atoms scilab)

getting_started.zip :

1- Getting started

Training datasets

Tutorial

2- Finding a Fact function ? fact...

fact

abc_fact barycentermapcaccswacdelcenteringcoloredmapcomdimcopdacorrcoefcorrmatcorrplotcovmatcovselcspcanacsv2divcurvesdaapplydcsv2divdetrending...

Functions classified byalphabetical order

Automatically built by Scilab

Called by :

help fact

2 - ...and abc_fact

abc_fact :

Statisticscorrmat...

Pretreatments (X->X) by orthogonal projectiondetrending...

Pretreatments (X->X) by variable selection covsel...Other pretreatments (X->X)

snv...One matrix (X) of observations/variables

pcana...A matrix of contingency

ca...Two matrices of observations/variables ; calibrations

pls...Two matrices ...; classifications

fda...Several matrices... ; multiway analysis

ccswa...Graphics

curves...Data management

groupcreate...

Functionsclassified by theme

New !

Called by :

help abc_fact

3 – The Div object Variables labels (q x 1)

Indi

vidu

als

labe

ls (

n x

1)

Numerical values( n x q)

X.d (n x q) – double- .i (n x 1) - string-

.v (q x 1) - string -

3 – Example : a plot with labels The dataset : Wine dataset (downloaded from Eigenvector website) :→ 10 countries → 5 variables

The Div structure : wine = d: [10x5 constant] i: [10x1 string] v: [5x1 string]

Wine.v =!Liquor !!Wine !!Beer !!LifeEx !!HeartD !

The command :

map(wine, 5,2)

The plot :

3 – Added value of the Div structures

→ As easy to handle as matrices (almost)

<> Overloading of the classical operators ( + - * / [ ] etc)

<> Div automatically built by the main functions

→ Very useful when variables and /or observations are added / dropped / sorted...

→ Very useful for plotting labels

→ Less crash problems (OOP)

Perspectives

1- Completing FACT

2- providing some 'guarantees'

- new chemometric functions (at least : genetic algorithms, EMSC, neural networks)

- hyperspectral image

- regular updates (2-3 / year)

- Benchmarks with reference softwares/toolboxes

- Available from the FACT page

2 projects

3- Building MOOCs

- the information + the tool + the training datasets

- Ground 0 of this project...

In progress

Conclusion

FACT : released Nov 2013

more than + 2 users/day

almost no uninstall

=> encouraging to continue!

=> speed depending on partners contributions :

→ Chemometricians (more methods)→ Fundings (MOOCs)→ Scilab developers (Scilab performances)