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Chemometrics in Excel

Semenov Institute of Chemical Physics. Russian Chemometrics Society. Chemometrics in Excel. Alexey Pomerantsev, Oxana Rodionova. Introduction. Unfulfilled need in chemometric education in Russia Low number of qualified specialists in chemometrics

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Chemometrics in Excel

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

  2. Introduction • 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 • 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 3000 km 4000 km Barnaul Workshop at VUT

  3. Free in Russian International View Charged in Englishelsewhere Workshop at VUT

  4. Basics Chemometrics Advanced Course Levels Workshop at VUT

  5. Basics Matrices Statistics Excel XLA Matlab Instruments Introduction PCA Calibration Chemometrics Classification MCR MSPC MIA Preprocessing Multi Way Grey Models DoE Advanced Curriculum Workshop at VUT

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

  7. Interactivity in practice Workshop at VUT

  8. SIMCA-P Umetrics 5000€ UscramblerCAMO 5000€ 500€ MVA for ExcelBristol University ?£ Matlab chemometrics.ru Chemometrics Software Workshop at VUT

  9. 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 Workshop at VUT

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

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

  12. Xcal CenteringAND/ORweighting nPC Excel worksheet function LoadingsPCA =TRANSPOSE(LoadingsPCA(Xcal,5,1))} Workshop at VUT

  13. Example 1: PCA Workshop at VUT

  14. Example 2: Classification Workshop at VUT

  15. Example 3: MVC Workshop at VUT

  16. Example 4: MCR Workshop at VUT

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

  18. Task ... Workshop at VUT

  19. ... and solution Workshop at VUT

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

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

  22. WEB concepts Workshop at VUT 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. TEMPUS Project • 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 Workshop at VUT

  24. Project Partners • Università "La Sapienza“, Italy • Aalborg University Esbjerg, Denmark • University of Silesia, Poland • Institute of Chemical Physics, Russia • St. Petersburg Univ. of Plant Polymers, Russia • Omsk State University, Russia • Kharkiv National University, Ukraine • National University of Kyiv, Ukraine Workshop at VUT

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

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