Workshop in Esbjerg Course survey: what has been done, and what should be done Semenov Institute of Chemical Physics Russian Chemometrics Society Alexey Pomerantsev

Workshop in Esbjerg Introduction 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

Workshop in Esbjerg Interactivity in practice

Workshop in Esbjerg International View Charged in English elsewhere Free in Russian Free in Afrikaans – Sylvia Paul initiative

Workshop in Esbjerg Dream 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

Workshop in Esbjerg Course Levels Basics Chemometrics Advanced

Workshop in Esbjerg Course Layout Tutorials Basics Chemometrics Advanced Exercises Basics Chemometrics Advanced Projects Chemometrics Advanced Tests Chemometrics Advanced

Workshop in Esbjerg Course Contents Advanced MSPCMIAPreprocessing DoEMulti WaySpectroscopy Chemometrics CalibrationPCA ClassificationMCR Introduction Basics MatricesExcelStatistics MatlabXLAInstruments

Workshop in Esbjerg Advanced Chemometrics CalibrationPCAIntroduction Basics Matrices MatlabXLA Ready in Russian

Workshop in Esbjerg To be created Advanced MSPCMIAPreprocessing DoEMulti WaySpectroscopy Chemometrics ClassificationMCR Basics ExcelStatistics Instruments

Workshop in Esbjerg Basic. Matrices. Ready 1.Minimum 1.Matrix & vector 2.Operations 3.Rank, determinant 4.Inverse & psedoinverse 2.Additional 1.Linear equations 2.Quadratic forms 3.Decompositions 4.Eigenvectors 5.SVD 6.Linear space and basis 7.Subspace and projection Illustration: Excel workbook

Workshop in Esbjerg Basic. Matlab. Ready 1.Framework 1.Workspace 2.Calculations 3.MAT files 2.Matrices 1.Data and data access 2.Matrix operations 3.MatLab & Excel 4.Programming 1.M-files 2.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

Workshop in Esbjerg Basic. XLA. Ready 1.Projection methods 1.PCA & PLS 2.Simulated example 2.Chemometrics xla 1.Installation 2.General 3.PCA 1.ScoresPCA 2.LoadingsPCA 4.PLS 1.ScoresPLS PLS2 1.ScoresPLS Simulated illustration

Workshop in Esbjerg Basic. Excel. To be created ? Illustration: Excel workbook

Workshop in Esbjerg Basic. Statistics. To be created ? Illustration: Excel workbook

Workshop in Esbjerg Basic. Instruments. To be created 1.Introduction 2.Spectroscopy (IR, UV, NIR, Raman) 3.Chromatography 4.Hyphenated techniques 5.Etc...

Workshop in Esbjerg Chemometrics. 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

Workshop in Esbjerg Chemometrics. PCA. Ready 1.Introduction 1.Data reduction 2.Intuitive approach 2.PCA 1.Algorithm 2.Scores 3.Loadings 4.Residuals 5.Number of PC 3.Example. People 1.Data exploration 2.Score plots 3.Loading plots 4.Residuals Illustration: People

Workshop in Esbjerg Chemometrics. Calibration. Ready 1.Introduction 1.Validation and quality 2.Over – and underfitting 3.Multicolinearity 2.Classic 1.Direct calibration 2.Univariate calibration 3.Multiply calibration 4.Step wise calibration 3.Multivariate 1.Projections 2.PCR 3.PLS 4.PLS2 Simulated illustration

Workshop in Esbjerg Chemometrics. Classification. To be done 1.Introduction 1.Supervised PR 2.Unsupervised PR 2.SIMCA 1.PCA 2.Scores and orthog. distances 3.Example 3.PLS discrimination 1.PLS 2.Example Illustration: Drugs

Workshop in Esbjerg Chemometrics. MCR. To be created 1.Introduction 1.Data reduction 2.Intuitive approach 2.Example. HPLC-DAD 1.Data 2.Elution profiles 3.Pure Spectra 3.Resolution 1.PCA 2.EFA 3.WFA 4.Procrustean rotation 5.ALS Illustration: HPLC-DAD

Workshop in Esbjerg Advanced. MSPC. To be created 1.Introduction 1.Process control 2.Shewart cards 2.Multivariate approach 1.PCA & SIMCA 2.Batch process 3.PLS Illustration: Simulated

Workshop in Esbjerg Advanced. MIA. To be created 1.Introduction 1.Imaging 2.Digitalization 2.Example. Microarrays 1.Unfolding 2.PCA 3.Multivariate approach 1.PCA Illustration: Microarray

Workshop in Esbjerg Advanced. Preprocessing. To be created ? Illustration: ???

Workshop in Esbjerg Advanced. Multi Way. To be created ? Illustration: ???

Workshop in Esbjerg Advanced. Spectroscopy. To be created ? Illustration: ???

Workshop in Esbjerg Advanced. DoE. To be created ? Illustration: ???

Workshop in Esbjerg 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

Workshop in Esbjerg 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