Introduction to Chemometric Methods and Experimental Planning

Code:

Q4060

Acronym:

Q4060

Keywords
Classification	Keyword
OFICIAL	Chemistry

Instance: 2020/2021 - 1S

Active?	Yes
Responsible unit:	Department of Chemistry and Biochemistry
Course/CS Responsible:	Master in Advanced Methods and Accreditation in Chemical Analysis

Cycles of Study/Courses

Acronym	No. of Students	Study Plan	Curricular Years	Credits UCN	Credits ECTS	Contact hours	Total Time
M:CTN	0	Official Study Plan since 2020_M:CTN	1	-	6	42	162
			2
M:MA3Q	4	Study plan from 2018/19	1	-	6	42	162

Teaching language

Suitable for English-speaking students

Objectives

The objective of this course is to teach the theoretical foundations and the use of chemometric techniques and experimental design for quality control of analytical results in the analytical process.

Learning outcomes and competences

At the end of this CU, the student will have acquired knowledge, skills and abilities to:

1 - Understand the purpose of chemometric methods and how to apply commercial software for data analysis.

2 - Understand the purpose of experiment design

3 - Discuss the advantages and disadvantages of chemometric methods and experiment design

 

4 - Select the best chemometric techniques for multivariate data analysis (HCA, PCA, K- média).

5 - Communicate oral and written:

   + Results of chemometric methods applied to multivariate data analysis.

Working method

Presencial

Program

1. 
   

   Introduction to Data Mining

   
   


2. 
   

   Analysis of Variance: ANOVA

   
   


3. 
   

   Experimental Designs: Blocking, full factorial, fractional factorial and Plackett Burman. Response surface methodologies: Box-Wilson Central Composite and Box-Behnken Designs.

   
   

1. 
   

   Cluster Analysis: K-Means and Hierarchical Agglomerative Clustering (HCA)

   
   


2. 
   

   Principal Component Analysis (PCA)

   
   

 

Mandatory literature

James Miller;Jane C Miller and Robert D Miller; Statistics and Chemometrics for Analytical Chemistry, Coronet Books Inc, 2018. ISBN: 978-1292186719
Morgan, E.; Chemometrics: Experimental Design, Wiley, Chichester. , 1995. ISBN: 9788126517435
Brereton, R. G.; Applied Chemometrics for Scientists, John Wiley & Sons, Chichester, 2007. ISBN: 978-0-470-01686-2 (Chap. 2, 3, 5.1, 5.3, 5.6 e 6.1-6.6)

Complementary Bibliography

James Miller and Jane C Miller; Statistics and Chemometrics for Analytical Chemistry, Pearson Education Canada; 6 edition, 2010. ISBN: 978-0273730422
Rui C. Guimarães e José A. S. Cabral; Estatística, McGraw Hill, 1997. ISBN: 9728298455

Teaching methods and learning activities

Students are introduced to the theory of chemometric techniques and experience planning in a context of quality control implementation in the analytical process in theoretical classes. In theoretical-practical classes students will work, in groups, on real problems using the methods taught with software tools for chemometric analysis and experiment planning.

keywords

Physical sciences > Chemistry > Analytical chemistry

Evaluation Type

Distributed evaluation with final exam

Assessment Components

designation	Weight (%)
Exame	40,00
Trabalho prático ou de projeto	60,00
Total:	100,00

Amount of time allocated to each course unit

designation	Time (hours)
Estudo autónomo	120,00
Frequência das aulas	42,00
Total:	162,00

Eligibility for exams

Minimum participation of 3/4 of T / TP classes.
3 practical works, with the respective writing and presentation.

Calculation formula of final grade

The evaluation will be done based on 3 papers and their presentation (TA) and by an written examination (E).

Final grade = 0.6 x TA + 0.4 x E

E ≥ 8

Final grade  ≥ 9.5

Special assessment (TE, DA, ...)

Students in a Special Regime (TE, DA, ...) who did not participate in T / TP classes should prepare, in addition to the 3 practical assignments mentioned above, a monograph of 15 to 20 pages on a topic to be proposed.

Classification improvement

Only the part related to the Final Exam