Course survey: what has been done, and what should be done

22.09.08 1Workshop in Esbjerg

Course survey:Course survey:

what has been done, and what has been done, and

what should be done what should be done

Semenov

Institute of Chemical

Physics

RussianChemometrics

Society

Alexey [email protected]


IntroductionIntroduction

3000 km

4000 km

• Unfulfilled need in chemometric education in Russia

• Low number of qualified specialists in chemometrics

• Large distances, e.g. Moscow – Barnaul is about 3000 km

• No modern chemometrics books in Russian

• No available chemometric software

• No support from officials: government, Academy, etc

Barnaul

• Easy available everywhere => INTERNET

• Interactive layout: all calculations should be clear and repeatable

• Web friendly environment for the calculations => EXCEL

• Necessity to make and use our own (free) software => EXCEL Add-In


Interactivity in practiceInteractivity in practice


International View International View

Charged in Englishelsewhere

Free in Russian

Free in Afrikaans – Sylvia Paul initiative


Dream about profitsDream about profits

Braunschweig 2007

• In 2005 Braunschweig Univ. announced an Internet based Master course in hydrogeology

• Some 1000 applicants (mostly from China) have applied

• Only 3 persons (as planned) have been accepted

• Each Master student brings some 1000 EUR per year

• Our need is a world famous university that can support our

initiative

• It should confirm the Master of Chemometrics degree obtained

at the distance education


Course LevelsCourse Levels

Basics

Chemometrics

Advanced


Course LayoutCourse Layout

Tutorials

Basics

Chemometrics

Advanced

Exercises

Basics

Chemometrics

Advanced

Projects

Chemometrics

Advanced

Tests

Chemometrics

Advanced


Course ContentsCourse Contents

Advanced

MSPC MIA Preprocessing

DoEMulti Way Spectroscopy

Chemometrics

CalibrationPCA

Classification MCR

Introduction

Basics

Matrices ExcelStatistics

MatlabXLA Instruments


Advanced

Chemometrics

CalibrationPCAIntroduction

Basics

Matrices

MatlabXLA

Ready in RussianReady in Russian


To be createdTo be created

Advanced

MSPC MIA Preprocessing

DoEMulti Way Spectroscopy

Chemometrics

Classification MCR

Basics

ExcelStatistics

Instruments


Basic. Matrices. ReadyBasic. Matrices. Ready

1. Minimum

1. Matrix & vector2. Operations3. Rank, determinant4. Inverse & psedoinverse

2. Additional

1. Linear equations2. Quadratic forms3. Decompositions4. Eigenvectors 5. SVD6. Linear space and basis7. Subspace and projection

Illustration: Excel workbook


Basic. Matlab. ReadyBasic. Matlab. Ready1. Framework

1. Workspace 2. Calculations3. MAT files

2. Matrices

1. Data and data access 2. Matrix operations

3. MatLab & Excel

4. Programming

1. M-files2. Functions & subroutines 3. Plotting

5. Examples

1. Preprocessing 2. SVD & NIPALS 3. PLS1 & PLS2

Illustration: Functions

function [T, P] = pcasvd(X)% pcasvd: calculates PCA components.% The output matrices are T and P.% T contains scores% P contains loadings

[U,D,V] = svd(X);T = U * D;P = V;

%end of pcasvd


Basic. XLA. ReadyBasic. XLA. Ready

1. Projection methods

1. PCA & PLS2. Simulated example

2. Chemometrics xla

1. Installation 2. General

3. PCA

1. ScoresPCA2. LoadingsPCA

4. PLS

1. ScoresPLS 2. ....

5. PLS2

1. ScoresPLS 22. ....

Simulated illustration


Basic. Excel. To be createdBasic. Excel. To be created

?



Basic. Statistics. To be createdBasic. Statistics. To be created

?



Basic. Instruments. To be createdBasic. Instruments. To be created

1. Introduction

2. Spectroscopy (IR, UV, NIR, Raman)

3. Chromatography

4. Hyphenated techniques

5. Etc ...


Chemometrics. Introduction. ReadyChemometrics. Introduction. Ready

1. Introduction

2. Data and models used in chemical analysis

3. Qualitative analysis methods. Exploration, classification and discrimination

4. Quantitative analysis methods. Calibration

5. Data preprocessing and signal processing

6. Conclusions


Chemometrics. PCA. ReadyChemometrics. PCA. Ready

1. Introduction

1. Data reduction2. Intuitive approach

2. PCA

1. Algorithm2. Scores3. Loadings4. Residuals5. Number of PC

3. Example. People

1. Data exploration2. Score plots3. Loading plots4. Residuals

Illustration: People

IQ

Region

Strength

Sex

Wine

Beer

Income

Age

Shoes

Hair

Weight

Height

-0.3

0.6

-0.4 0.4

PC1

PC2


Chemometrics. Calibration. ReadyChemometrics. Calibration. Ready

1. Introduction

1. Validation and quality2. Over – and underfitting3. Multicolinearity

2. Classic

1. Direct calibration2. Univariate calibration3. Multiply calibration4. Step wise calibration

3. Multivariate

1. Projections2. PCR3. PLS4. PLS2

0.0

0.2

0.4

0.6

0.8

1.0

0 20 40 60 80 100

Канал

Си

гнал

ABC

Simulated illustration


Chemometrics. Classification. To be doneChemometrics. Classification. To be done

1. Introduction

1. Supervised PR2. Unsupervised PR

2. SIMCA

1. PCA2. Scores and orthog. distances3. Example

3. PLS discrimination

1. PLS2. Example

Illustration: Drugs

F06F06F06F06

F06

F08

F08

F08

F08

F08

0

1

2

0 1 2 3

(h /h 0)1/4

(v /v 0)1/4

In

Out

Crit


Chemometrics. MCR. To be createdChemometrics. MCR. To be created

1. Introduction

1. Data reduction2. Intuitive approach

2. Example. HPLC-DAD

1. Data2. Elution profiles3. Pure Spectra

3. Resolution

1. PCA2. EFA3. WFA4. Procrustean rotation 5. ALS

Illustration: HPLC-DAD

30292827262524232221201918

1716

1514

1312 11

10

9

8

7

6

54

3

2

1

t 1(ГК1)

t 2 (ГК2)


Advanced. MSPC. To be createdAdvanced. MSPC. To be created

1. Introduction

1. Process control2. Shewart cards

2. Multivariate approach

1. PCA & SIMCA2. Batch process3. PLS

Illustration: Simulated

t69t68 t67

t66t65t64

t63

t62

t61 t60t59

t58t57t56t55

t54t53

t52t51t50 t49

t48t47

t46t45t44t43

t42

t41t40

t39t38

t37t36

t35

t34

t33

t32t31

t30t29

t28t27

t26t25

t24t23

t22t21

t20t19

t18t17

t16t15

t14t13t12t11

t10t9

t8t7

t6t5 t4

t3

t2

t10

0.1

0.2

0.3

0.4

0.5

0.00 0.05 0.10 0.15

h

d


Advanced. MIA. To be createdAdvanced. MIA. To be created

1. Introduction

1. Imaging2. Digitalization

2. Example. Microarrays

1. Unfolding2. PCA

3. Multivariate approach

1. PCA

Illustration: Microarray


Advanced. Preprocessing. To be createdAdvanced. Preprocessing. To be created

?

Illustration: ???


Advanced. Multi Way. To be createdAdvanced. Multi Way. To be created

?

Illustration: ???


Advanced. Spectroscopy. To be createdAdvanced. Spectroscopy. To be created

?

Illustration: ???


Advanced. DoE. To be createdAdvanced. DoE. To be created

?

Illustration: ???


Team workTeam work

1. Nadezhda is the project coordinator

2. Alexey is responsible for tutorials preparation (in Russian)

3. Oxana is responsible for Chemometrics.xla software, exercises, projects, and tests

4. Oleg and Tatiana are the exemplars of a student. They are also responsible for the English translation

5. Satu-Pia is working to legalize the course inside the LUT

6. Jarno is responsible for validation. He will also contribute with projects

7. Sergei is responsible for the Internet medium


Conclusions and tasksConclusions and tasks

1. We have a good groundwork for start

2. There is a lot of future activities though

3. Besides the conceptual, a legalization efforts are needed

4. Topical problem is allocation of responsibilities

5. Just now I am waiting for your comments, proposals, etc

Course survey: what has been done, and what should be done

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