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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

Semenov

Institute of Chemical Physics

RussianChemometricsSociety

Chemometrics in Excel

Alexey Pomerantsev, Oxana Rodionova

Workshop at VUT

introduction
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

international view

Free in Russian

International View

Charged in Englishelsewhere

Workshop at VUT

course levels

Basics

Chemometrics

Advanced

Course Levels

Workshop at VUT

curriculum

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

tutorials

Tutorials

Exercises

Basics

Basics

Chemometrics

Chemometrics

Advanced

Advanced

Assignments

Tests

Chemometrics

Chemometrics

Advanced

Advanced

Tutorials

Workshop at VUT

chemometrics software

SIMCA-P

Umetrics 5000€

UscramblerCAMO 5000€ 500€

MVA for ExcelBristol University ?£

Matlab

chemometrics.ru

Chemometrics Software

Workshop at VUT

chemometrics with excel
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

chemometric calculations in excel
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

matrix calculations in excel

={TRANSPOSE(B6:F10)}

B

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

Matrix calculations in Excel

Ctrl+Shift+Enter

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loadingspca

Xcal

CenteringAND/ORweighting

nPC

Excel worksheet function

LoadingsPCA

=TRANSPOSE(LoadingsPCA(Xcal,5,1))}

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example 1 pca
Example 1: PCA

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example 3 mvc
Example 3: MVC

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example 4 mcr
Example 4: MCR

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exercises

Tutorials

Exercises

Basics

Basics

Chemometrics

Chemometrics

Advanced

Advanced

Assignments

Tests

Chemometrics

Chemometrics

Advanced

Advanced

Exercises

Workshop at VUT

slide18
Task ...

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and solution
... and solution

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tests
Tests

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

Formal and simplified real examples

Workshop at VUT

assignments
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

web concepts
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:

tempus project
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

project partners
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

slide25

Thank you for your attention

A Lawyer’s Mistake

Workshop at VUT