Faculty of Science

International School of Chemometrics 2021 - BASIC - Basic introduction to chemometrics
Provider: Faculty of Science

Activity no.: 5328-21-04-22
	Enrollment deadline: 07/05/2021

Place

Department of Food Science

Date and time

07.06.2021, at: 00:00 - 11.06.2021, at: 16:00

Regular seats

Activity Prices:

- University staff/Non-profit

1,500.00 kr.

- Industry/For-profit

3,750.00 kr.

ECTS credits

2.50

Contact person

Henriette Hansen E-mail address: henha@food.ku.dk

Enrolment Handling/Course Organiser

Rasmus Bro E-mail address: rb@food.ku.dk

Written language

English

Teaching language

English

Semester/Block

Summer

Scheme group

Not included in the scheme group

Exam form

Course Participation; Written Assignment

Exam aids

All aids allowed

Grading scale

Passed / Not passed

Course workload

Course workload category	Hours
Lectures	30.00
Class Exercises	10.00
Preparation	15.00
Project work	10.00

Sum	65.00

Enrolment guidelines

BASIC - Basic introduction to Chemometrics, data types, data pre-processing, PCA, Multivariate Linear Regression and Multivariate Linear Classification (A part of International School of Chemometrics 2021 - see below)

This seminar contains 2 topics:

- EXPLORE - Data exploration and regression: Principal Component Analysis has become the most powerful and versatile tool for exploring data tables in Analytical Sciences. Here we present a course to show the main benefits and drawbacks of PCA when it is used for different kind of analytical data: Spectroscopy, environmental assessment, sensory, experiments performance, chromatography, etc. Moreover, preprocessing of different type of data will be also addressed in the seminar as a prerequisite for having the optimal possibility for exploring the data. If PCA is the keystone of pattern recognition methods, PLS is the keystone of multivariate calibration methods. This seminar will give a general overview of different multivariate calibration strategies and will focus in Partial Least Squares regression.

- CLASS - Multivariate Classification: The course will deal with main classification linear methods. We will initially introduce what is classification and a bit of terminology, such as the difference between class modelling and discriminant methods, classification measures, validation approaches. Then, we will move to main classification methods, such as Discriminant Analysis, Partial Least Squares Discriminant Analysis (PLSDA) and SIMCA. We will see both theoretical aspects and practical applications. There will be in fact practical sessions where we will apply classification methods to real data with ad-hoc toolboxes in MATLAB.to learn how to handle these tasks.

Previous knowledge needed: None
Software needed: Matlab, PLS_Toolbox and Classification toolbox working under Matlab. IMPORTANT: For the PLS_Toolbox a fully functional demo will be available for the School. The Classification toolbox can be freely downloaded from here:
Teachers: José Manuel Amigo (EXPLORE) and Davide Ballabio (CLASS).

International School of Chemometrics 2021

The “International School of Chemometrics (ISC) – 2021” is a six-week PhD school specifically aimed at people having acquired some basic understanding of chemometrics. ISC will be offered at practitioner level.

“ISC – 2021” is addressed to PhD students/post-docs, associate professors, etc. who want to acquire further knowledge on advanced multivariate data analysis from different disciplines (Chemistry, Physics, Food Science, Biology, Geology, Environmental Sciences, etc.). “ISC – Challenges” also addresses companies or research laboratories who want to implement advanced multivariate data analysis in their daily research environment.

There is the possibility of attending the School via online and being granted with the corresponding ECTS

ISC – 2021 aims at being a platform for:

- Learning data analysis methods. ISC – Challenges is specifically designed for researchers who want to acquire extra knowledge on multivariate data analysis and adapt it in their routine work.

- Sharing knowledge and interchange of ideas between students covering different scientific backgrounds. One of the key points of the course is the interaction between the students and troubleshooting - always within the framework of scientific data analysis and performance.

- Meeting world-wide recognized experts of Multivariate Data Analysis in an open discussion forum environment. ISC - Challenges will count with teachers that are well-recognized experts on chemometrics and multivariate data analysis in their respective fields.

This, at the same time, will offer the possibility of opening new collaborative frameworks between students and teachers. The students enrolling will have the opportunity of choosing the seminars that they consider most relevant, without the obligation of attending a minimum amount of seminars.

Seminars and dates:

Each seminar is independent and the registration is individual. The students can choose to attend the seminars which they consider more relevant for their research. There is no minimum of seminars that the student must attend. In total, attending the whole school, one student can obtain up to 12 ECTS credits.

- MATLAB: Introduction to Matlab for Multivariate Data Analysis. 5 Days. 2.5 ECTS. From the 31st of May until the 4th of June, 2021. From 9 am until 4 pm (CET) with 1-hour lunch break (30 hours).

- BASIC: This seminar includes 2 parts. EXPLORE and CLASS. Basic introduction to Chemometrics. Data types, PCA, pre-processing, Multivariate Regression, Multivariate Classification. 5 days. 2.5 ECTS. From the 7th until the 11th of June, 2021. From 9 am until 4 pm (CET) with 1-hour lunch break (30 hours).

- INTERMEDIATE: This seminar includes 3 parts. VARSEL (variable selection methods), LINAL (Linear Algebra) and NONLIN (non-linear modelling). 5 days. 2.5 ECTS. From the 14th until the 18th of June, 2021. From 9 am until 4 pm (CET) with 1-hour lunch break (30 hours).

- CHALLENGES: This seminar includes 3 parts. MULTIWAY (Multi-way data analysis), FUSION (data fusion) and ERROR (Multivariate Error estimation). 5 days. 2.5 ECTS. From the 21st until the 25th of June, 2021. From 9 am until 4 pm (CET) with 1-hour lunch break (30 hours).

- MCR: Multivariate Curve Resolution. 2 days. 1 ECTS. From the 28th until the 29th of June, 2021. From 9 am until 4 pm (CET) with 1-hour lunch break (12 hours).

- QSAR: Quantitative Structure-Activity Relationship. 2 days. 1 ECTS. From the 28th until the 29th of June, 2021. From 9 am until 4 pm (CET) with 1-hour lunch break (12 hours).

- MSPC: Multivariate Process Control. 2 days. 1 ECTS. From the 30th of June until the 1st of July, 2021. From 9 am until 4 pm (CET) with 1-hour lunch break (12 hours).

- METABO: Metabolomics Data Analysis. 2 days. 1 ECTS. From the 30th of June until the 1st of July, 2021. From 9 am until 4 pm (CET) with 1-hour lunch break (12 hours).

- GLUE: How NOT to Make Chemometrics. 0.5 days. No ECTS. 2nd of July, 2021. From 9 am until 12 pm (CET) (3 hours).

Further information:
https://www.hypertools.org/isc
e-mail of ISC (ischemometricshelp@gmail.com)

Learning outcome

The intended learning outcomes are divided into two categories:

1) Individual learning outcomes: the main target for each individual seminar is to learn the basis of one data analysis method focused on several proposed examples. The students have to be able to apply the acquired knowledge to any problem related to their own research.

2) Global learning outcomes: Students attending all the seminars will, at the end of the course, be able to understand the structure of a vast amount of data structures and also to understand the problems derived from the data. Moreover, they will be independent in the application of solutions to their problems in a dedicated manner.

Remarks

The price for participating is as follows (same price for online and physically present):

Academia: DKK 600 per ECTS
Industry: DKK 1500 per ECTS

Payment must be completed before the course starts. Information on the method of payment will be provided after confirmation of registration.

There is the possibility of attending the School via online and being granted with the corresponding ECTS

All seminars include all the material that the student might need:
- Slides of the course (pdf)
- Exercises
- Datasets
- Toolboxes
- Refreshment during the lessons (coffee, tea, candies, cookies, and other amenities). This, of course, if we are allowed due to the COVID-19 pandemic situation
- Unlimited off-line access to the videos of the lessons until the end of 2021
- We do NOT provide: Matlab and lunch

Grants
ISC-2021 will offer TWO grants for students. The grant will cover the subscription fee for all the seminars. In order to apply for the grant, you need to send two documents to :

1) A paper that certifies that you are a student at any level (BSc, MSc or PhD student).
2) One page describing why you need to be at the School. How the School can be helpful in your research Times New Roman, 11 pt. with 1.5 line space).
The selection committee will be formed by Prof. Rasmus Bro and Prof. José Manuel Amigo. The announcement will be made no later than the end of April 2021.

Best Poster Award for physically present attendants
In order to foment collaboration between us and interchange ideas, CSC-2021 will include different poster sessions. Therefore, I would like to invite you to submit an abstract to the school. The abstract and poster are intended to promote the interchange of ideas between us, students and teachers.

The work does NOT NEED to be original. It can be original or it could have been presented in another conference. It can perfectly be an abstract that expresses your worries or doubts about an experiment that you want to perform.

1) The abstract:
- It should not be longer than 2 A4 pages, including figures, tables and references.
- The language must be English and formatted in Times New Roman, 11 pt. with 1.5 line space.
- It must be submitted in pdf

2) The poster:
- It must be in A3 size. I know that this is not a normal size for a poster. Nevertheless, we have very limited extra space.

Best poster award: The best poster will be chosen among the participants. The winner will receive a diploma and an award (a good one :). Depending on the number of posters presented, there might be one or two runner-ups. They will receive a diploma and some other surprises.

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