3 ECTS credits
90 u studietijd

Aanbieding 1 met studiegidsnummer 4023174FNR voor alle studenten in het 1e semester met een gespecialiseerd master niveau.

Semester
1e semester
Inschrijving onder examencontract
Niet mogelijk
Beoordelingsvoet
Beoordeling (0 tot 20)
2e zittijd mogelijk
Ja
Inschrijvingsvereisten
Students must have followed ‘Analytical Chemistry' and 'Probability Theory and Statistics', before they can enroll for ‘Chemometrics'.
Onderwijstaal
Engels
Faculteit
Faculteit Wetenschappen en Bio-ingenieurswetensch.
Verantwoordelijke vakgroep
Chemie
Onderwijsteam
Marc Elskens (titularis)
Onderdelen en contacturen
13 contacturen Hoorcollege
13 contacturen Werkcolleges, practica en oefeningen
13 contacturen Zelfstudie en externe werkvormen
Inhoud

HOC: 

This course provides a thorough background in those statistic and chemometric methods that are particularly important to Analytical and Environmental Chemistry. The theoretical part of the course is organized in different modules focusing on: 

  1. Introduction to data Mining including transformation of variable, detection of extremes values, identifying interactions, … 

  1. Exploratory data analysis with multivariate characterization such as principal component analysis and clustering techniques  

  1. Calibration methods involving linear, nonlinear and multiway regressions (MLR, PCR PLS) 

  1. Experimental design and optimization (full and fractional factorial techniques) 

  1. General requirements for the competence of testing and calibration laboratories (ISO/IEC 17025) 

WPO 

We also want to show how these knowledges can be sharpened by the application of statistical tools. It is expected that with the help of this course students will develop the skills necessary to solve analytical problems in a quantitative manner with the aid of software such as EXCEL and The R Project for Statistical Computing. The exercises are meant to become familiar with: 

  1. R commander and the basic statistics in EXCEL 

  1. Data exploration and preparation 

  1. ANOVA and factorial designs 

  1. Regression methods for instrumental calibration  

  1. Multivariate analysis (PCA, AHC, PCR) 

 

Teaching methods  

Teaching method will be based on ex cathedra lessons and case studies. Students will be asked to use their own computer and to implement their own script in EXCEL and the R software environment 

Bijkomende info

Notes consisting of the slides shown during the lectures and specific research papers will be available via the CANVAS platform at VUB 

References:  

Books available in the library of AMGC research unit or via internet:  

Statistics and Chemometrics for Analytical Chemistry ISBN-13: 978-0273730422; http://197.14.51.10:81/pmb/CHIMIE/0273730428.pdf  

Practical course material 

EURACHEM/CITAC guides https://www.eurachem.org/index.php/publications/guides 

Leerresultaten

general competencies

The course incorporates many features and methods intend to enhance the learning experience for the students in order to (i) design or select optimal experimental procedures, (2) provide maximum relevant chemical information by analysing chemical data and (3) obtain knowledge about chemical systems 

By combining the theoretical and practical aspects of this course, it is expected that students will be able to 

  • perform state-of-the-art data mining calculations and can correctly interpret the results 

  • identify the factors which may affect the result of an experiment 

  • Design the experiment so that the effect of uncontrolled factors are minimized 

  • Use statistical analysis to separate and evaluate the effects of the various factors involved 

  • Model the relationship between dependent and independent (predictors) variables 

Beoordelingsinformatie

De beoordeling bestaat uit volgende opdrachtcategorieën:
Examen Schriftelijk bepaalt 100% van het eindcijfer

Binnen de categorie Examen Schriftelijk dient men volgende opdrachten af te werken:

  • Written open-book examination met een wegingsfactor 100 en aldus 100% van het totale eindcijfer.

Aanvullende info mbt evaluatie

Additional information regarding evaluation (Engels): 

Written open-book examination containing resolution of exercises and open theoretical questions. The exam takes place over a period of 3 hrs and requires the use of a computer. A written report summarizing the results/answers and the methodology is requested at the end of the examination 

 

Calculation of the examination mark 

For the evaluation of the written report the scores will be awarded according to 

  • the respect of instructions (time, structure of the report, etc.) 

  • understanding of the problems and justification of the followed procedure  

  • Overall quality of the report (clarity, conciseness, accurateness) 

 

The quality of the answer to open theoretical questions and their relevance will be taken into account. It is a question of answering specific questions on topics seen during the theoretical course 

Toegestane onvoldoende
Kijk in het aanvullend OER van je faculteit na of een toegestane onvoldoende mogelijk is voor dit opleidingsonderdeel.

Academische context

Deze aanbieding maakt deel uit van de volgende studieplannen:
Master in de chemie: Standaard traject
Master of Chemistry: Analytical and Environmental Chemistry (enkel aangeboden in het Engels)
Master of Chemistry: Chemical Theory, (Bio)Molecular Design and Synthesis (enkel aangeboden in het Engels)