1. 28.06.10 1 Workshop at VUT Chemometrics in Excel Semenov Institute of Chemical Physics Russian Chemometrics Society Alexey Pomerantsev, Oxana Rodionova

2. 28.06.10 2 Workshop at VUT 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

3. 28.06.10 3 Workshop at VUT International View Charged in English elsewhere Free in Russian

4. 28.06.10 4 Workshop at VUT Course Levels Basics Chemometrics Advanced

5. 28.06.10 5 Workshop at VUT Curriculum Advanced MSPCMIAPreprocessing DoEMulti WayGrey Models Chemometrics CalibrationPCA ClassificationMCR Introduction Basics MatricesExcelStatistics MatlabXLAInstruments

6. 28.06.10 6 Workshop at VUT Tutorials Tutorials Basics Chemometrics Advanced Exercises Basics Chemometrics Advanced Assignments Chemometrics Advanced Tests Chemometrics Advanced

7. 28.06.10 7 Workshop at VUT Interactivity in practice

8. 28.06.10 8 Workshop at VUT SIMCA-P Umetrics 5000€ Chemometrics Software Uscrambler CAMO 5000€ 500€ MVA for Excel Bristol University ?£ Matlab chemometrics.ru

9. 28.06.10 9 Workshop at VUT Chemometrics with Excel Speaking of Excel, I don't recommend its use in this course. I specifically discourage choosing Excel for uses that go beyond basic math operations or acting as a data input method for another computation package. Prof. Steven Brown

10. 28.06.10 10 Workshop at VUT Chemometric calculations in Excel Provides user with all possibilities of Excel interface, worksheet calculations, worksheet functions, charts, etc. All calculations are made "on the fly“ and very fast VBA helps to simplify routine work

11. 28.06.10 11 Workshop at VUT Matrix calculations in Excel ={TRANSPOSE(B6:F10)} ={MMULT(B6:F10,TRANSPOSE(B))} B Ctrl+Shift+Enter

12. 28.06.10 12 Workshop at VUT LoadingsPCA =TRANSPOSE(LoadingsPCA(Xcal,5,1))} Centering AND/OR weighting nPC Excel worksheet function Xcal Xcal

13. 28.06.10 13 Workshop at VUT Example 1: PCA

14. 28.06.10 14 Workshop at VUT Example 2: Classification

15. 28.06.10 15 Workshop at VUT Example 3: MVC

16. 28.06.10 16 Workshop at VUT Example 4: MCR

17. 28.06.10 17 Workshop at VUT Exercises Tutorials Basics Chemometrics Advanced Exercises Basics Chemometrics Advanced Assignments Chemometrics Advanced Tests Chemometrics Advanced

18. 28.06.10 18 Workshop at VUT Task...

19. 28.06.10 19 Workshop at VUT... and solution

20. 28.06.10 20 Workshop at VUT Tests Specially prepared Excel workbooks with tasks (no solutions!) + theoretical questions Formal and simplified real examples

21. 28.06.10 21 Workshop at VUT Assignments Big task for independent work Goal : to find a solution for a real-world example Raw data analysis MVA Results analysis Pre-processing Conclusions

22. 28.06.10 22 Workshop at VUT WEB concepts Virtual Learning Center (VLC) is based on web-technologies, students needs only browser to have an access to all center functionality VLC activity – interaction of five main entities:

23. 28.06.10 23 Workshop at VUT Goal: Chemometric E-learning Network: Improving Master Curricula in Engineering and Environment Objectives:  To compile the basic part of Chemometrics Education Programme (CEP) as a set of tutorials and supplementary materials  To develop internet based Virtual Learning Centre (VLC) for access to the knowledge base and progress control  To conduct teachers/students training of the partners’ universities  To implement the CEP in the partner's universities as a set of modules measured in ECTS credits TEMPUS Project

24. 28.06.10 24 Workshop at VUT 1.Università "La Sapienza“, Italy 2.Aalborg University Esbjerg, Denmark 3.University of Silesia, Poland 4.Institute of Chemical Physics, Russia 5.St. Petersburg Univ. of Plant Polymers, Russia 6.Omsk State University, Russia 7.Kharkiv National University, Ukraine 8.National University of Kyiv, Ukraine Project Partners

25. 28.06.10 25 Workshop at VUT Thank you for your attention A Lawyer’s Mistake