28.06.10 1Workshop at VUT

Chemometrics in ExcelChemometrics in Excel

Semenov

Institute of Chemical

Physics

RussianChemometrics

Society

Alexey Pomerantsev, Oxana Rodionova

28.06.10 2Workshop at VUT

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

28.06.10 3Workshop at VUT

International View International View

Charged in Englishelsewhere

Free in Russian

28.06.10 4Workshop at VUT

Course LevelsCourse Levels

Basics

Chemometrics

Advanced

28.06.10 5Workshop at VUT

CurriculumCurriculum

Advanced

MSPC MIA Preprocessing

DoEMulti Way Grey Models

Chemometrics

CalibrationPCA

Classification MCR

Introduction

Basics

Matrices ExcelStatistics

MatlabXLA Instruments

28.06.10 6Workshop at VUT

TutorialsTutorials

Tutorials

Basics

Chemometrics

Advanced

Exercises

Basics

Chemometrics

Advanced

Assignments

Chemometrics

Advanced

Tests

Chemometrics

Advanced

28.06.10 7Workshop at VUT

Interactivity in practiceInteractivity in practice

28.06.10 8Workshop at VUT

SIMCA-PUmetrics 5000€

Chemometrics SoftwareChemometrics Software

UscramblerCAMO 5000€ 500€

MVA for ExcelBristol University ?£

Matlabchemometrics.ru

28.06.10 9Workshop at VUT

Chemometrics with ExcelChemometrics 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

28.06.10 10Workshop at VUT

Chemometric calculations in ExcelChemometric calculations in Excel

Excel UserInterface

VBAFunctions

С++DLL

DA

TAR

es

ults

Input

Calculations

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

28.06.10 11Workshop at VUT

Matrix calculations in ExcelMatrix calculations in Excel

={TRANSPOSE(B6:F10)}

={MMULT(B6:F10,TRANSPOSE(B))}

B

Ctrl+Shift+Enter

28.06.10 12Workshop at VUT

LoadingsPCALoadingsPCA

=TRANSPOSE(LoadingsPCA(Xcal,5,1))}CenteringAND/ORweighting

nPCExcel worksheet function

XcalXcal

28.06.10 13Workshop at VUT

Example 1: PCAExample 1: PCA

28.06.10 14Workshop at VUT

Example 2: ClassificationExample 2: Classification

28.06.10 15Workshop at VUT

Example 3: MVCExample 3: MVC

28.06.10 16Workshop at VUT

Example 4: MCRExample 4: MCR

28.06.10 17Workshop at VUT

ExercisesExercises

Tutorials

Basics

Chemometrics

Advanced

Exercises

Basics

Chemometrics

Advanced

Assignments

Chemometrics

Advanced

Tests

Chemometrics

Advanced

28.06.10 18Workshop at VUT

Task ...Task ...

28.06.10 19Workshop at VUT

... and solution... and solution

28.06.10 20Workshop at VUT

TestsTests

Specially prepared Excel workbooks with tasks (no solutions!) + theoretical questions

Formal and simplified real examples

28.06.10 21Workshop at VUT

AssignmentsAssignments

Big task for independent work

Goal : to find a solution for a real-world example

Raw data analysis

MVA

Results analysis

Pre-processing

Conclusions

28.06.10 22Workshop at VUT

WEB conceptsWEB 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:

28.06.10 23Workshop 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 ProjectTEMPUS Project

28.06.10 24Workshop 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 PartnersProject Partners

28.06.10 25Workshop at VUT

Thank you for Thank you for your attentionyour attention

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