28.06.10 1 Workshop at VUT Chemometrics in Excel Semenov Institute of Chemical Physics Russian...
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Transcript of 28.06.10 1 Workshop at VUT Chemometrics in Excel Semenov Institute of Chemical Physics Russian...
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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