Sofia 2012| Course Chemometrics in Excel

Course Chemometrics in Excel

October 15-17, 2012, Sofia, Sofia University
Contact person: Dr. Stefan Tsakovski (STsakovski@chem.uni-sofia.bg )

Course Description

The aim of the courses is to provide the participants with a powerful and easy accessible tool for basic multivariate data analysis (MDA). Now MDA is the essential part of complex analytical experiments and chemometrics is intensively used for processing of the various chemical data. Chemometrics uses a very large variety of softwares, special chemometric and general mathematical packages, or various computer environments. As a result, to make first steps for a student or analyst it is necessary to obtain a special software and to acquaint with it. We have design the basic projection methods as worksheet functions in Excel and called it Chemometrics Add-In. This software provides:

(1) a lecturer with the possibility to present the teaching material in an interactive mode, with immediate illustration of the basic concept with practical examples/calculations;
(2) a student with the full access and ability to perform all relevant calculations for analyzing simulated and real-world data.

Examples of the web-tutorials and supplementary Excel-files will be analyzed during the course. These materials may be used as a framework for a distance e-learning course in chemometrics.

Chemometrics Add-In is a specially designed software for Microsoft Excel. The package consists of two files Chemometrics.dll and Chemometrics.xla. The main projection functions can be applied as ordinary user-defined functions in Excel. The core functions for the PCA/PLS decompositions are designed to ensure very fast calculations even for the rather large data sets (200 samples by 4500 variables). They are programmed in C++ language and linked to Excel via DLL. Such an approach also provides possibilities for building classification and calibration models.

Full individual license for Chemometrics Add-In software will be provided for all registered attendees.

Audience and Language

Students, specialists, scientists. A basic knowledge of chemometric concepts and methods, e.g., PCA and PLS is desirable
The course language is English.
Participants are encouraged to use their own laptops with Excel 2007 and Chemometrics Add-In installed.

Registration

For registration please contact Dr. Stefan Tsakovski (STsakovski@chem.uni-sofia.bg )

Instructor

DSc Alexey Pomerantsev (ICP RAS, Moscow)

Course Outline

The course consists of three blocks:

Day 1 Introduction, Explorative Analysis

Matrix calculations in Excel (Excel.xls
Computer exercises: basic Excel matrix calculations, regression, etc. (Task.xls)
Special tricks that provide a rapid and convenient processing of large data-sets in Excel (Tricks.xls)
Main features of Chemometrics Add-In software (Projection.xls)
Principal Component Analysis
Computer exercises: PCA (People.xls)
Home task: Dealing with counterfeited drugs

Day 2 Calibration

Home task analysis
Calibration: Problem, comparison of different regression techniques
Computer exercises: MLR, PCR, PLS, PLS2 (Calibration.xls)
Home task: Dealing with antioxidants

Day 3 Classification

Home task analysis
Classification: Overview of the problem
Computer exercises: LDA, PLS-DA, SIMCA (Iris.xls)
Home task: Dealing with counterfeited drugs

Detailed description of Chemometrics-Add-In and computer exercise on its application will be conducted during this course