course survey: what has been done, and what should be done
Post on 13-Feb-2016
48 Views
Preview:
DESCRIPTION
TRANSCRIPT
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 Pomerantsevforecast@chph.ras.ru
22.09.08 2Workshop in Esbjerg
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
22.09.08 3Workshop in Esbjerg
Interactivity in practiceInteractivity in practice
22.09.08 4Workshop in Esbjerg
International View International View
Charged in Englishelsewhere
Free in Russian
Free in Afrikaans – Sylvia Paul initiative
22.09.08 5Workshop in Esbjerg
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
22.09.08 6Workshop in Esbjerg
Course LevelsCourse Levels
Basics
Chemometrics
Advanced
22.09.08 7Workshop in Esbjerg
Course LayoutCourse Layout
Tutorials
Basics
Chemometrics
Advanced
Exercises
Basics
Chemometrics
Advanced
Projects
Chemometrics
Advanced
Tests
Chemometrics
Advanced
22.09.08 8Workshop in Esbjerg
Course ContentsCourse Contents
Advanced
MSPC MIA Preprocessing
DoEMulti Way Spectroscopy
Chemometrics
CalibrationPCA
Classification MCR
Introduction
Basics
Matrices ExcelStatistics
MatlabXLA Instruments
22.09.08 9Workshop in Esbjerg
Advanced
Chemometrics
CalibrationPCAIntroduction
Basics
Matrices
MatlabXLA
Ready in RussianReady in Russian
22.09.08 10Workshop in Esbjerg
To be createdTo be created
Advanced
MSPC MIA Preprocessing
DoEMulti Way Spectroscopy
Chemometrics
Classification MCR
Basics
ExcelStatistics
Instruments
22.09.08 11Workshop in Esbjerg
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
22.09.08 12Workshop in Esbjerg
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
22.09.08 13Workshop in Esbjerg
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
22.09.08 14Workshop in Esbjerg
Basic. Excel. To be createdBasic. Excel. To be created
?
Illustration: Excel workbook
22.09.08 15Workshop in Esbjerg
Basic. Statistics. To be createdBasic. Statistics. To be created
?
Illustration: Excel workbook
22.09.08 16Workshop in Esbjerg
Basic. Instruments. To be createdBasic. Instruments. To be created
1. Introduction
2. Spectroscopy (IR, UV, NIR, Raman)
3. Chromatography
4. Hyphenated techniques
5. Etc ...
22.09.08 17Workshop in Esbjerg
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
22.09.08 18Workshop in Esbjerg
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
22.09.08 19Workshop in Esbjerg
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
22.09.08 20Workshop in Esbjerg
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
22.09.08 21Workshop in Esbjerg
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)
22.09.08 22Workshop in Esbjerg
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
22.09.08 23Workshop in Esbjerg
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
22.09.08 24Workshop in Esbjerg
Advanced. Preprocessing. To be createdAdvanced. Preprocessing. To be created
?
Illustration: ???
22.09.08 25Workshop in Esbjerg
Advanced. Multi Way. To be createdAdvanced. Multi Way. To be created
?
Illustration: ???
22.09.08 26Workshop in Esbjerg
Advanced. Spectroscopy. To be createdAdvanced. Spectroscopy. To be created
?
Illustration: ???
22.09.08 27Workshop in Esbjerg
Advanced. DoE. To be createdAdvanced. DoE. To be created
?
Illustration: ???
22.09.08 28Workshop in Esbjerg
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
22.09.08 29Workshop in Esbjerg
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
top related