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INTRODUCTION Prof.Dr.Cevdet Demir cevdet @ uludag.tr

INTRODUCTION Prof.Dr.Cevdet Demir cevdet @ uludag.edu.tr. INTRODUCTION EXPERIMENTAL DESIGN SIGNAL PROCESSING PATTERN RECOGNITION CALIBRATION. Mathematics. Organic. Statistics. Chemistry. Biology. Analytical. Computing. Applications. Industrial. CHEMOMETRICS. Chemistry.

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INTRODUCTION Prof.Dr.Cevdet Demir cevdet @ uludag.tr

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  1. INTRODUCTION Prof.Dr.Cevdet Demir cevdet@uludag.edu.tr

  2. INTRODUCTION • EXPERIMENTAL DESIGN • SIGNAL PROCESSING • PATTERN RECOGNITION • CALIBRATION

  3. Mathematics Organic Statistics Chemistry Biology Analytical Computing Applications Industrial CHEMOMETRICS Chemistry among others Food Theoretical and Physical Engineering Chemistry

  4. DIFFERENT GROUPS HAVE DIFFERENT BACKGROUNDS AND EXPECTATIONS AS TO HOW CHEMOMETRICS SHOULD BE INTRODUCED Statisticians want to start with distributions, hypothesis tests etc. and build up from there. They are dissatisfied if the maths is not explained. Chemical engineers like to start with linear algebra such as matrices, and expect a mathematical approach but are not always so interested in distributions etc.

  5. Computer scientists are often most interested in algorithms. Analytical chemists often know a little statistics but are not necessarily very confident in maths and algorithms so like to approach this via statistical analytical chemistry. Difficult group because the ability to run instruments is not necessarily an ability in maths and computing. Organic chemists do not like maths and want automated packages they can use. They often require elaborate courses that avoid matrices. The course an organic chemist would regard is good is one a statistician would regard as bad.

  6. Mathematical sophistication Applications Theoretical statisticians. First applications to chemical systems. Applying and modifying methods, developing software. Environmental, clinical, food, industrial, biological, physical, organic chemistry etc. etc. HIERARCHY OF USERS

  7. Balance between levels. • No point if no data. • No real interest for us if method routine. • Big gap between theory and practice. • "Bridging the gap".

  8. CHEMOMETRICS IS NOT A UNITARY SUBJECT LIKE ORGANIC CHEMISTRY In organic chemistry, a solid skill base that all organic chemists have is built upon over the years. All organic chemists have roughly the same skill base. More experience ones have a bigger knowledge base. Good organic chemists read the literature a lot and know many reactions well.

  9. ORGANIC CHEMISTRY IS BASICALLY A KNOWLEDGE BASED SUBJECT – certain basic skills and then increase the knowledge. CHEMOMETRICS IS MORE A SKILLED BASED SUBJECT – not necessary to have a huge knowledge of named methods, a very few basic principles but one must have hands-on experience to expand one’s problem solving ability.

  10. INTEREST IN CHEMOMETRICS IS DIVERSE Practical chemists : may see a package in the lab and be interested, not much previous knowledge. Chemical engineers and statisticians : interest in algorithms and computing

  11. Four building blocks. • Methods. • Software. • Instrumental techniques. • Applications.

  12. METHODS • Main subject of next lectures. • Experimental design. • How to get the best out of your experiment. Optimisation, using time efficiently, sensible conclusions and modelling. • Examples. • Confidence in models. • Screening for significant factors.

  13. Pattern recognition • Grouping of objects e.g. how similar is the behaviour of compounds, how similar are chromatographic columns. • Examples. • Chromatographic column performance • Badger urine characterisation

  14. Calibration • Quantitative estimation. Especially mixtures. • Estimation of bulk parameters. • Examples. • PAHs calibrating uv to GCMS • Linking of taste to chemical composition

  15. Signal resolution • Univariate e.g. smoothing and derivatives. • Multivariate e.g. coupled chromatography such as DAD-HPLC, LCMS. • Examples. • DAD-HPLC, unresolved peaks • Fluorescence excitation-emission of mixtures • GCMS of complex environmental samples • Uv/vis to follow reactions

  16. SOFTWARE • Many approaches according background of user. • Programmers • C / C++ • VB and VBA • Matlab • Users • Matlab • Excel • VBA using Excel

  17. Rapid / cheap analysis. Obtain information rapidly and cheaply as an alternative to chromatography. Miniaturisation. • Importance, e.g. on-line monitoring • NIR • MIR • Uv/vis • FIA

  18. Can we exploit ever sophisticated forms of information, with trend to coupled chromatography e.g. DAD-LC-NMR-MSMS? • Can we replace slow chromatography with rapid methods and use chemometrics to obtain information? Examples : process control, reaction monitoring?

  19. APPLICATIONS • Wide range.Examples. • Pharmaceutical industry. • Impurity monitoring in process control. • Rapid reaction monitoring. • Chromatographic column evaluation. • Combinatorial chemistry. • Environmental monitoring. • Workplace pollutants by MIR. • PAHs by uv/vis.

  20. Forensic work • Horse racing forensic lab. • Customs and drugs. • Food chemistry • Determining protein in wheat. • Process control of drinks. • Link taste to chemical composition.

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