Chemometrics final

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Presented by :

Imane SDOUD

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Introduction

Tools of chemometrics

The computer tools of chemometrics

Application

Conclusion1

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Origins

The term “chemometrics” was coined by Svante Wold

Chemometrics has been considered abranch of analytical chemistry since the mid1970’s.

The introduction of personal computers isone key factor for its increased use.

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Origins

Basic methods were originally developed in the fields of economics and psychology.

Prediction of economic trends based on various ‘indicators.’

Measurement of intelligence.3

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Chemometrics is the chemical discipline that

uses mathematical and statistical methods for

the obtention in the optimal way of relevant

information on material systems

Chemometrics

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Save time,optimize

explore data

classify,identify

predict,calibrate

Chemometrics

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What are data?

Kinds of data

Qualitative

Descriptors

Quantitative

numerical

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Examples of Chemical Data

Non-ordered variables

Chemical composition(proteins,…)

Physical characteristics (density,solubilitly,…)

Quality caracterestics(nutritional,….)

Ordered variables

Instrumental measurements(spectra,chromatograms,..)

Images(NMR,infrared ‘‘IR’’,fluorescence,….)

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Converting data to knowledge

Data

Information

Knowledge

analysis

model

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Principal Component Analysis

Mathematical analysis of data that is to look for directions in space that best represent the correlations between random variables

Maximize variance in a minimum number of dimensions

Tools of chemometrics

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Principal Component AnalysisExploratory Analysis

Separate the useful information from noise

Reduce the complexity of the problem

Create predictive models

Tools of chemometrics

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Tools of chemometrics

Design of Experiment (DOE)

A statistical technique of planning, conducting, analyzing, and interpreting a series of experiments implements to examine a process or system

Identifies important factors Establishes process stability Allows simultaneous factor interaction analysis Determines optimal operating conditions

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Tools of chemometrics

mathematical model

factors answers

X1

X2

X 3

Y1

Y2

Calculation of effects on responses

Sensible Change Factors

Design of Experiments

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Neural Networks

A mathematical model or computational model that is

inspired by the structure and functional aspects of

biological neural networks

Tools of chemometrics

Classification

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Neural network training

Present pattern

Measure responseof output layer

Calculate differencebetween output layer

and training value

Adjust weights toobtain desired output

Tools of chemometrics

Classification

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Si ∑i wixi−θ > 0

Si ∑i wixi−θ < 0 Output = 0

Output = 1

Neural Networks

Tools of chemometrics

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Predictive Modeling

Tools of chemometrics

orthogonalization

Multivariate calibration

Validation and robustness

Pre-treatment, orthogonalization

PLS (Partial Least Squares regression)

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Tools of chemometrics

SIMCA (Soft Independent Modeling of Class Analogy)

Discrimination/ Classification

DFA (discriminant factor analysis)

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The computer tools

I still lostinformation

!

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The computer tools

STATGRAPHICS

Design of Experiment

analysis of variance

Control cards

Multivariate analysis19

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MATLAB is a high-level language and interactive

environment that enables you to perform computationally

intensive tasks faster than with traditional programming

languages such as C, C++

The computer tools

Matlab

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The computer tools

Mathcad

Mathcad is computer software intended for the verification, validation, documentation

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The computer tools

Statistica

statistical software is interactive, rapid , comprehensive

and effectively through its programming languages

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The computer tools

Unscrambler

Data preprocessing Automatic outlier detection

Easy to make models Easy to interpret results More information

extracted from your data

Faster decision making

The Unscrambler Benefits

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Application

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Application

Pharmacy

food processing

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Application

Environment

petrochemistry

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Application

Cosmetics

Analytical Chemistry

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Conclusion

All our wishes for success to chemometrician

s

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thank you for your

attention