Multivariate curve resolution: chemometric methodology for the computational unmixing of analytical data

2018-09-03 09:00:00 2018-09-03 09:00:00 Europe/Helsinki Multivariate curve resolution: chemometric methodology for the computational unmixing of analytical data The seminar will illustrate available MCR methods and their wide range of applications through hands-on examples. http://nbe.aalto.fi/en/midcom-permalink-1e89c9cc7bcbd049c9c11e88f8abfd551e357f057f0 Kemistintie 1, 02150, Espoo

The seminar will illustrate available MCR methods and their wide range of applications through hands-on examples.

03.09.2018 / 09:00

Time:3.9.2018, 9:00-12:00 and 5.9.2018, 9:00-12:00
Location: room R11/B16, Kemistintie 1

Multivariate Curve Resolution (MCR) is a class of methods whose purpose is to decompose mixed analytical data into the pure profiles of mixture components, generally by means of a linear matrix factorization under certain constraints. For example, it can derive the spectra and concentrations of the pure components even if they are never observed alone within the sample. The seminar will illustrate available MCR methods, especially the one named Multivariate Curve Resolution – Alternating Least Squares (MCR-ALS) [1,2], and their wide range of applications through hands-on examples.

The structure of the seminar will be as follows:

- 1st day (3.9), 9:00-10:00: illustration of the methodology’s principles and applications (those who don’t have time for the practical exercises can attend only this part)

- 1st day (3.9), 10:00-12:00: practical exercises on data provided by lecturer

- 2nd day (5.9), 9:00-12:00: practical exercises, attendants may bring their own data

Exercises will be performed using Matlab. For the 1st day, no Matlab expertise is specifically required, since we will be using mainly the MCR-ALS graphical user interface. For the 2nd day, basic Matlab proficiency could be useful.

To accommodate the limited seats in the computer classroom, we ask all interested to confirm their participation by sending an email to carlo.bertinetto@aalto.fi. Please also tell if you are going to bring your own laptop.

Downloadable content and further reading material will be published soon.

[1] A. de Juan, J. Jaumot, R. Tauler, Anal. Methods, 6, 4964 (2014)
[2] J. Jaumot, A. de Juan, R. Tauler, Chemom. Intell. Lab. Sys., 140, 1 (2015)