The course will train participants to analyse all samples in a GCMS data set in a single workflow. Overlapping chemical components are separated, their relative concentrations determined, and clean MS spectra of the individual components can be obtained.
Anyone who works with the analysis of complex samples knows that differences in baseline level, change of retention times and overlapping peaks is a challenge for the subsequent data processing.
In the course, participants will be introduced to the processing of GCMS data with the PARADISe software that can solve the problems. PARADISe is a user-friendly software based on the well-established multiway data modelling tecknique PARAFAC2. The aim of the course is to make the participants familiar with the use of PARADISe and enable them to use the tools in their daily work.
The course consists of a mixture of theory and practice.
As an introduction will be given a theoretical introduction to PARAFAC2 and a number of examples will provide participants with a good understanding of PARAFAC2.
It is assumed that the participant has a basic knowledge of GCMS data processing, is familiar with concepts like "total ion chromatogram" and "extracted ion chromatogram", and has a knowledge of the general work flow involved in analyzing GCMS data.
A personal one-user trial version of the PARAFAC2 software is included in the course. The software is an executable program which requires .cdf files as raw data input.
Most GC-MS raw data files can be converted to .cdf files. Please send any questions about data formats to MSC.
The output from the software is two files: One, an Excel file with relative concentrations, retention times of the compounds, and the top 10 NIST library hits for each compounds (if NIST is installed on the computer). Two, a text file with the MS-spectra for e.g. NIST library searches.
A paper describing the PARAFAC2 software is in preparation. The software will become freeware after publication of this paper.
Lea Giørtz Johnsen (Hold musen over for at se yderligere info)
Morten Danielsen (Hold musen over for at se yderligere info)
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