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Chemometrics Zanjan-2003

Chemometrics Zanjan-2003. The ICS definition of. Chemometrics. Chemometrics is the science of relating measurements made on a chemical system or process to the state of the system via application of statistical or mathematical methods. Mathematic. Computers.

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Chemometrics Zanjan-2003

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  1. Chemometrics Zanjan-2003

  2. The ICS definition of Chemometrics Chemometrics is the science of relating measurements made on a chemical system or process to the state of the system via application of statistical or mathematical methods.

  3. Mathematic Computers Chemistry Statistic Chemometrics Pattern recognition Optimization QSAR Signal processing Experimental design

  4. Chemometrics Sample preparationAnalysisResult production & interpretation Chemometrics deals with the sampling (strategies), the procedure itself ( the optimal way an analytical procedure can be performed) and the interpretation of results.

  5. Compounds + biological activity QSAR New compounds with improved biological activity QSAR

  6. QSAR

  7. Recent QSPR & QSAR Studies 2002 Use of self training artificial neural networks in modeling of gas chromatographic relative retention times of a variety of organic compounds Prediction of relative response factors for flame ionization and phtoionization detection using STANN Prediction of electrophoretic mobilitiesof alkyl-and alkenylpyrines in capillary electrophoresis using ANN

  8. Recent QSPR & QSAR Studies 2003 Use of Quantitative Structure-Property Relationships in predicting the Krafft point of anionic surfactants Prediction of bioconcentration factor using genetic algorithm and artificial neural network Prediction of relative response factors of Electron capture detection for some polychlorinated biphenyls using chemometrics

  9. The “art“ of Chemometrics What is difficult in doing chemometrics is how to determine if a particular technique is appropriate for a given problem and how to properly interpret the results provided by that technique. This is what is called the “ art “ of chemometrics

  10. Teaching of chemometrics • Despite the strong interests in chemometrics by analytical and other chemists, courses in this field remain fairly unknown. • Teaching of chemometrics to analytical chemists or whomever, probably remains the rate-limiting step in the advancement of the field.

  11. Acknowledgment • Dr. M. H. Fatemi • Dr. F. Parastar • Dr. E. Konouz • Dr. I. Sheikshoaie • Dr. M. Namazian • Dr. Z. Garakani-Nejad • Mr. M. Mousavi • Mr. M. Saadi • Mr. S. Maesum • Miss M. Vosough • Mr. P. Shahbazikhah

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