Chemometrics
1
2023-2024
02005955
Chemistry
Portuguese
English
Face-to-face
SEMESTRIAL
5.0
Compulsory
2nd Cycle Studies - Mestrado
Recommended Prerequisites
It is recomended to have previous approval on the following courses of the 1st cycle: Calculus I and II, and Caracterization and Validation of Analitical Methods
Teaching Methods
- Interactive lectures given by the teacher(s).
- Practical, computational, problem solving.
Learning Outcomes
Acquire proficiency in methods, algorithms and tools in multivariate analysis, for comprehensive chemical applications.
Work Placement(s)
NoSyllabus
1. Introduction
Data processing and information handling. Chemometrics and related disciplines.
2. Basic Statistics (brief review)
3. Experimental design
Simple factorial design. Two level procedures. Fractional replication. Composite designs.
4. Methods of correlation and time series.
Covariance, correlation and regression. The covariance matrix. Time series: autocovariance and autocorrelation.
5. Cluster analysis
Definition. Distance and similarity. Hierarchical techniques. Partitioning-optimization techniques. Other methods.
6. Principal component and factor analysis
Interpretation. Principal components in two and n dimensions. Applications.
Analysis of factors: determination and rotation.
7. Supervised pattern recognition
Decision rules. Linear discriminant analysis. The method of k-nearest neighbors.
8. Advanced Topics
Partial least squares (PLS). Structure-activity relationships (QSAR).
Head Lecturer(s)
Alberto António Caria Canelas Pais
Assessment Methods
Assessment
Resolution Problems: 25.0%
Exam: 75.0%
Bibliography
75L. Sachs, “Applied Statistics: a Handbook of Techniques”, Springer, New York, 1982.
D.L. Massart, B.G.M. Vandeginste, S.N. Deming, Y. Michotte e L. Kaufman, “Chemometrics: a text book”, Elsevier, Amsterdam, 1988.
R.G. Brereton, Chemometrics : Data Analysis for the Laboratory and Chemical Plant, Wiley (Chichester, 2003).