Transcript Course survey
Course survey: what has been done, and what should be done
Alexey Pomerantsev [email protected]
Semenov Institute of Chemical Physics
22.09.08
Workshop in Esbjerg
Russian Chemometrics Society
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Introduction
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Unfulfilled need in chemometric education in Russia
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Low number of qualified specialists in chemometrics
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Large distances, e.g. Moscow – Barnaul is about 3000 km
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No modern chemometrics books in Russian
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No available chemometric software
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No support from officials: government, Academy, etc
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Easy available everywhere => INTERNET
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Interactive layout: all calculations should be clear and repeatable
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Web friendly environment for the calculations
=>
EXCEL
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Necessity to make and use our own (free) software => EXCEL Add-In Barnaul
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Interactivity in practice
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International View Charged in English elsewhere Free in Russian
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Free in Afrikaans – Sylvia Paul initiative
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Dream about profits
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In 2005 Braunschweig Univ. announced an Internet based Master course in hydrogeology
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Some 1000 applicants (mostly from China) have applied
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Only 3 persons (as planned) have been accepted
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Each Master student brings some 1000 EUR per year Braunschweig 2007
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Our need is a world famous university that can support our initiative
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It should confirm the Master of Chemometrics degree obtained at the distance education
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Course Levels Basics Chemometrics Advanced
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Course Layout Tutorials Basics Chemometrics Advanced Projects Chemometrics Advanced
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Exercises Basics Chemometrics Advanced Tests Chemometrics Advanced
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Course Contents Matrices XLA Basics
Statistics
Matlab
Excel Instruments
Introduction Chemometrics PCA Calibration
Classification MCR
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MSPC Multi Way
Advanced
MIA Preprocessing Spectroscopy DoE
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Ready in Russian Basics Matrices XLA Matlab Introduction Chemometrics PCA Calibration Advanced
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To be created
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Basics
Statistics
Chemometrics
Excel Instruments Classification MCR MSPC Multi Way
Advanced
MIA Preprocessing Spectroscopy DoE
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Basic. Matrices. Ready 1.
2.
Minimum 1.
2.
3.
4.
Matrix & vector Operations Rank, determinant Inverse & psedoinverse Additional 1.
2.
3.
4.
5.
6.
7.
Linear equations Quadratic forms Decompositions Eigenvectors SVD Linear space and basis Subspace and projection Illustration: Excel workbook
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Basic. Matlab. Ready 1.
2.
3.
Framework 1.
Workspace 2.
3.
Calculations MAT files Matrices 1.
2.
Data and data access Matrix operations MatLab & Excel Illustration: Functions
function [T, P] = pcasvd(X) % pcasvd: calculates PCA components.
% The output matrices are T and P.
% T contains scores % P contains loadings
4.
Programming 1.
2.
3.
M-files Functions & subroutines Plotting 5.
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Examples 1.
2.
3.
Preprocessing SVD & NIPALS PLS1 & PLS2
[U,D,V] = svd(X); T = U * D; P = V; %end of pcasvd Workshop in Esbjerg 12
Basic. XLA. Ready 1.
2.
3.
4.
5.
Projection methods 1.
2.
PCA & PLS Simulated example Chemometrics xla 1.
Installation 2.
General PCA 1.
2.
ScoresPCA LoadingsPCA PLS 1.
2.
ScoresPLS ....
PLS2 1.
2.
ScoresPLS 2 ....
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Simulated illustration
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Basic. Excel. To be created Illustration: Excel workbook ?
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Basic. Statistics. To be created Illustration: Excel workbook ?
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Basic. Instruments. To be created 1.
2.
3.
4.
5.
Introduction Spectroscopy (IR, UV, NIR, Raman) Chromatography Hyphenated techniques Etc ...
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Chemometrics. Introduction. Ready 1.
2.
3.
4.
5.
6.
Introduction Data and models used in chemical analysis Qualitative analysis methods. Exploration, classification and discrimination Quantitative analysis methods. Calibration Data preprocessing and signal processing Conclusions
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Chemometrics. PCA. Ready 1.
2.
3.
Introduction 1.
2.
Data reduction Intuitive approach PCA 1.
2.
3.
4.
5.
Algorithm Scores Loadings Residuals Number of PC Example. People 1.
2.
3.
4.
Data exploration Score plots Loading plots Residuals Illustration: People
0.6
PC2
Region Wine Height Shoes Weight Strength
-0.4
Beer Age Income
-0.3
IQ
PC1
Hair
0.4
Sex 22.09.08
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Chemometrics. Calibration. Ready 1.
2.
3.
Introduction 1.
2.
3.
Validation and quality Over – and underfitting Multicolinearity Classic 1.
2.
3.
4.
Direct calibration Univariate calibration Multiply calibration Step wise calibration Multivariate 1.
2.
3.
4.
Projections PCR PLS PLS2 Simulated illustration
1.0
0.8
0.6
0.4
0.2
0.0
0 A B C 20 40 60 80
Канал
100 22.09.08
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Chemometrics. Classification. To be done 1.
2.
3.
Introduction 1.
2.
Supervised PR Unsupervised PR SIMCA 1.
2.
3.
PCA Scores and orthog. distances Example PLS discrimination 1.
2.
PLS Example
2 1 0 0
Illustration: Drugs (v /v 0 ) 1/4
1
F08 F08 F08 F06 F06 F08 F06 F08 In Out Crit
2
(h /h 0 ) 1/4
3
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Chemometrics. MCR. To be created 1.
2.
3.
Introduction 1.
2.
Data reduction Intuitive approach Example. HPLC-DAD 1.
2.
3.
Data Elution profiles Pure Spectra Resolution 1.
2.
3.
4.
5.
PCA EFA WFA Procrustean rotation ALS Illustration: HPLC-DAD
t
2 (ГК2)
29 2221 2019 18 17 16 15 1 2 14 13 12 11 10 7 9 8
t
1 (ГК1)
3 6 4 5 22.09.08
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Advanced. MSPC. To be created 1.
2.
Introduction 1.
2.
Process control Shewart cards Multivariate approach 1.
2.
3.
PCA & SIMCA Batch process PLS Illustration: Simulated
0.5
0.4
0.3
0.2
d
t58t57 t62 t56 t55 t63 t64 t66t65 t69 t68 t67 t35 t53 t38 t39 t40 t36 t32 t45 t49 t48 t46 t31 t29 t17 t18 t16 t15 t19 t20 t30 t28 t25 t21 t23 t27 t22 t26
0.1
t3 t7 t11 t9 t10 t8
0 0.00
t1 t2
0.05
0.10
0.15
h
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Advanced. MIA. To be created 1.
2.
3.
Introduction 1.
2.
Imaging Digitalization Example. Microarrays 1.
2.
Unfolding PCA Multivariate approach 1.
PCA Illustration: Microarray
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Advanced. Preprocessing. To be created Illustration: ???
?
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Advanced. Multi Way. To be created Illustration: ???
?
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Advanced. Spectroscopy. To be created Illustration: ???
?
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Advanced. DoE. To be created Illustration: ???
?
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Team 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
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Conclusions 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
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