CAC 2012| Course Chemometrics in Excel– Interactive Educational Programme

Chemometrics in Excel – Interactive Educational Programme

Monday, 25 June 2012, Budapest, conference CAC-2012
Contact person: Oxana Rodionova (rcs@chph.ras.ru)

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

The persons involved in teaching of chemometrics. 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

Instructors

DSc. Oxana Rodionova (ICP RAS, Moscow)
DSc Alexey Pomerantsev (ICP RAS, Moscow)

Course Outline

The course consists of two blocks: part 1 – Introduction, and part 2 - Advanced

Part 1, Introduction deals with:

Teaching of chemometrics in an interactive web-based mode
Presentation of the teaching materials
Main features of Chemometrics Add-In software
Special technique for 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)

Part 2 Advanced deals with:

Overview of interactive material:
Computer exercises: Calibration problem, comparison of different regression techniques using simulated data; detailed analysis and discussion (Calibration.xls)
Computer exercise: Solving real-world problems – an example of chemometric assignment for students

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