Chemometrics in Excel

Report
Chemometrics in Excel
Alexey Pomerantsev, Oxana Rodionova
Semenov
Institute
of Chemical
Physics
28.06.10
Russian
Chemometrics
Society
Workshop at VUT
1
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
Barnaul
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International View
Free in Russian
Charged in English
elsewhere
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3
Course Levels
Basics
Chemometrics
Advanced
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Curriculum
Basics
Matrices
Statistics
Excel
XLA
Matlab
Instruments
Chemometrics
Introduction
PCA
Classification
MCR
Calibration
Advanced
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MSPC
MIA
Preprocessing
Multi Way
Grey Models
DoE
Workshop at VUT
5
Tutorials
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Tutorials
Exercises
Basics
Basics
Chemometrics
Chemometrics
Advanced
Advanced
Assignments
Tests
Chemometrics
Chemometrics
Advanced
Advanced
Workshop at VUT
6
Interactivity in practice
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Chemometrics Software
SIMCA-P
Umetrics 5000€
Uscrambler
CAMO 5000€ 500€
MVA for Excel
Bristol University ?£
Matlab
chemometrics.ru
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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
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Chemometric calculations in Excel
Input
Provides user with all possibilities
of Excel interface, worksheet
calculations, worksheet functions,
charts, etc.
VBA
Functions
D ATA
R esults
VBA helps to simplify routine
work
Excel User
Interface
С++
DLL
All calculations are made "on the
fly“ and very fast
Calculations
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Matrix calculations in Excel
={TRANSPOSE(B6:F10)}
Ctrl+Shift+Enter
B
={MMULT(B6:F10,TRANSPOSE(B))}
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LoadingsPCA
Xcal
=TRANSPOSE(LoadingsPCA(Xcal,5,1))}
Excel worksheet function
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Workshop at VUT
nPC
Centering
AND/OR
weighting
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Example 1: PCA
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Example 2: Classification
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Example 3: MVC
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Example 4: MCR
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Exercises
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Tutorials
Exercises
Basics
Basics
Chemometrics
Chemometrics
Advanced
Advanced
Assignments
Tests
Chemometrics
Chemometrics
Advanced
Advanced
Workshop at VUT
17
Task ...
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... and solution
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Tests
Specially prepared Excel workbooks with
tasks (no solutions!) + theoretical questions
Formal and simplified real examples
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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
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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:
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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
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Project Partners
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
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Thank you for
your attention
A Lawyer’s Mistake
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