Chemometrics

Serving as both an introductory text and practical approach, covers all relevant chemometric topics from basic statistics, via modeling and databases right up to the latest artificial intelligence and neural network developments.

Autorentext

Matthias Otto is Professor emeritus of Analytical Chemistry at the TU Bergakademie Freiberg in Germany. He studied at the University of Leipzig. In 1984 he moved to Freiberg (Germany) as a lecturer and was appointed full Professor there in 1987. He has taught almost all aspects of analytical chemistry, mainly within the curricula of chemistry, applied sciences and geoecology, and organizes courses in basic and advanced chemometrics. He is author and editor of successful textbooks in analytical chemistry.

Klappentext

Explore chemometrics from basic statistics to the latest artificial intelligence and neural network developments in this new edition Chemometrics is an area of study combining chemistry and mathematics. It governs the interpretation of data generated by chemical analysis, and its growth as a subfield promises to streamline and revolutionize analytical chemistry. Chemometrics has long been the leading introductory textbook in this subject. Beginning with an introduction to the statistical-mathematical evaluation of chemical measurements, it leads readers through modern chemometric approaches in a pedagogically sound and highly readable style. Now fully updated to reflect the latest research and applications of this exciting discipline, it provides essential tools for a new generation of analytical chemists. Readers of the fourth edition of Chemometrics will also find:

• New or expanded treatment of subjects such as deep learning, ANNOVA simultaneous component analysis, instrumental data output, and more
• Detailed discussion of approaches to signal processing, design and optimization of experiments, pattern recognition and classification, and many other areas

• Balance of theoretical and practical knowledge to enable rapid application of key techniques Chemometrics is ideal for advanced students in chemistry, analytical chemistry, pharmaceutical chemistry, biochemistry, or related subjects, and as a useful reference for practicing researchers and laboratory professionals.

  Inhalt
  Contents

  List of Abbreviations VII

  Symbols IX

  1 What is Chemometrics?
  1.1 The Computer-Based Laboratory
  1.2 Statistics and Data Interpretation
  1.3 Computer-Based Information Systems/Artificial Intelligence
  General Reading
  Questions and Problems

  2 Basic Statistics
  2.1 Descriptive Statistics
  2.2 Statistical Tests
  2.3 Analysis of Variance
  General Reading
  Questions and Problems

  3 Signal Processing and Time Series Analysis
  3.1 Signal Processing
  3.2 Time Series Analysis
  General Reading
  Questions and Problems

  4 Optimization and Experimental Design
  4.1 Systematic Optimization
  4.2 Objective Functions and Factors
  4.3 Experimental Design and Response Surface Methods
  4.4 Sequential Optimization: Simplex Method
  General Reading
  Questions and Problems

  5 Pattern Recognition and Classification
  5.1 Preprocessing of Data
  5.2 Unsupervised Methods
  5.3 Supervised Methods
  General Reading
  Questions and Problems

  6 Modeling
  6.1 Univariate Linear Regression
  6.2 Multiple Linear Regression
  6.3 Nonlinear Methods
  General Reading
  Questions and Problems

  7 Analytical Databases
  7.1 Representation of Analytical Information
  7.2 Library Search
  7.3 Simulation of Spectra
  General Reading
  Questions and Problems

  8 Knowledge Processing and Soft Computing
  8.1 Artificial Intelligence and Expert Systems
  8.2 Neural Networks
  8.3 Fuzzy Theory
  8.4 Genetic Algorithms and Other Global Search
  Strategies
  General Reading
  Questions and Problems

  9 Quality Assurance and Good Laboratory Practice
  9.1 Validation and Quality Control
  9.2 Accreditation and Good Laboratory Practice
  General Reading
  Questions and Problems
  Appendix
  Index