Chemometrics, LC-LTQ Orbitrap MSn and computer tools for chemical structure generation and elucidation (SC6) &
R and multivariate statistic (LC1)


Course description:

The SC6 was held together with LC1 in a three day EDA-EMERGE training course block on Chemometrics, LC-LTQ Orbitrap MSn and computer tools for chemical structure generation and elucidation (SC6) and on using R for multivariate statistic (LC1). The course focused on teaching, desktop analytical tools, concepts for effect directed analysis and chemical structure elucidation in water quality monitoring. This included a 3h introduction to R software and statistics (Dr. Steffen Neumann, Leibniz Institute Halle), 6h of lectures and tutorials in chemometrics (Prof. Jan Christensen, University of Copenhagen) and 15h of lectures, coursework and tutorials on chemical structure elucidation (Dr. Martin Krauss, UFZ Leipzig and Dr. Emma Schymanski, EAWAG Switzerland). At least 6h of self-study was necessary to revise the literature material provided by the course instructors, in addition to preparing for the tutorials.
The training was practice orientated and intensive, involving lectures and tutorials by international experts using state of the art computer based tools, real field data and LC-MS spectra of chemical pollutants. The lectures were followed by tutorials where students worked independently and then in groups using software packages such as Latentix and R. Furthermore, the participants were introduced to the basics of multivariate statistics, Latentix, R and how to apply these tools in chemical structure elucidation of complex LC data.

Agenda & Content

EDA-EMERGE training course SC6 & LC1

Course material:

SC6+LC1 Handouts

additional

EnviMass scripts

Scripts_Neumann


Date:

23-25 October 2012


Venue:

The training workshop took place at the KUBUS conference center, located at the Helmholtz Centre of Environmental Research - UFZ in Leipzig, Germany.


Organized by Dr. Selvan Govender (Helmholtz-Centre for Environmental Research - UFZ)

NEWS

EDA-EMERGE Newsletter

newsletter

Workplace

Marie Curie ITN EU-FP7 project