Chemometrics final
description
Transcript of 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