Chemometrics in Excel

Alexey Pomerantsev, Oxana Rodionova

Semenov
Russian
Institute Chemometrics
of Chemical Society
Physics

28.06.10 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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Course Levels

Basics

Chemometrics

Advanced

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Curriculum
Basics
Matrices Statistics Excel

XLA Matlab Instruments

Chemometrics
Introduction PCA Calibration

Classification MCR

Advanced
MSPC MIA Preprocessing

Multi Way Grey Models DoE

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Tutorials
Tutorials Exercises
Basics Basics

Chemometrics Chemometrics

Advanced Advanced

Assignments Tests
Chemometrics Chemometrics

Advanced Advanced

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 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. Excel User
Interface

VBA

D ATA
VBA helps to simplify routine

R esults
work Functions

С++
All calculations are made "on the DLL
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))}
Centering
Excel worksheet function nPC 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
Tutorials Exercises
Basics Basics

Chemometrics Chemometrics

Advanced Advanced

Assignments Tests
Chemometrics Chemometrics

Advanced Advanced

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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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