NCSPHD1238 Preprocessing of quantitative NMR data for Chemometric Analysis
Quantitative nuclear magnetic resonance (qNMR) is becoming an
integral part of many scientific areas, especially within
metabolomics, and the handling of the data for the results to be
quantitatively reliable is an important issue. This 5-day course
has as main objective to introduce tools for pre-processing
quantitative NMR data for subsequent multivariate data analysis
(chemometrics).
Through lectures and exercises, the course will introduce the
participants to important pre-processing methods used within NMR -
normalization and alignment (referencing, icoshift) of data - and
discuss problems, pitfalls and tricks of the trade in relation to
quantitative use of NMR spectroscopy. The course will begin with an
introduction to quantitative NMR, including possible artifacts
which can occur during acquisition and transformation and possibly
spoil quantitative features, and the course will end with the
participants doing a principal component analysis (PCA) on their
own pre-processed NMR data.
The content of the course is:
Day 1 - Introduction to quantitative NMR, together with Matlab and
importing NMR data
Day 2 - Dataset structure, cleaning and Normalization
Day 3 - Alignment 1
Day 4 - Alignment 2 together with basic chemometrics in LatentiX
and advanced chemometrics in Matlab
Day 5 - PCA on own NMR dataset and final
examination
After completing the course the student should be able to:
KNOWLEDGE
-How to measure and transform NMR spectra for them to be
quantitative
-How to import Bruker NMR spectra into Matlab
-How to install new functions or toolboxes into matlab
-Reflections about raw NMR data (do I need them all?)
-Scripts setup and check (the help function)
-Automatic peak referencing
-Peak alignment: icoshift
-Normalization methods
-Importing processed data into LatentiX and some useful LatentiX
tips
-Basic chemometrics in Latentix
-Advanced chemometrics in Matlab: Hints on interval based tools
SKILLS
-Suggest and apply pre-processing tools on quantitative NMR data
COMPETENCES
-Carry out chemometrics on proper pre-processed quantitative NMR
spectra
Handouts and scientific papers provided during the course; scripts and source code provided during the course
- Category
- Hours
- Lectures
- 20
- Preparation
- 20
- Project work
- 20
- Theory exercises
- 20
- Total
- 80
Contact Francesco Savorani frsa@food.ku.dk within Feruary the 20th, 2015
- Credit
- 3 ECTS
- Type of assessment
- Oral examinationIn order to pass the course, all participants must perform a PCA on own data and present and discuss the result at an examination on site with the evaluation pass or fail
- Marking scale
- passed/not passed
- Censorship form
- No external censorship
Course information
- Language
- English
- Course code
- NCSPHD1238
- Credit
- 3 ECTS
- Level
- Ph.D.
- Duration
- Placement
- Block 3
- Schedule
- One week full work onsite with theoretical lectures including examples and exercises finalized with a PCA and an examination. The students will be able to follow all the examples on their own computers and they will work on their own data during exercises
- Course capacity
- Max 20 participants
- Continuing and further education
- Study board
- Natural Sciences PhD Committee
Contracting department
- Department of Food Science
Course responsibles
- Søren Balling Engelsen (2-7769446a737368326f7932686f)
- Francesco Savorani (4-6c787967466c75756a34717b346a71)
Lecturers
Associate Professors Francesco Savorani and Flemming Hofmann Larsen