Laboratory for ChemoMetrics, Vienna (Austria)áá Research / Overview

 

 

Chemometrics for comet research

Development of data interpretation methods for the COSIMA instrument (COmetary Secondary Ion Mass Analyzer) that will be sent to a comet by the ESA mission ROSETTA. Simulation of a TOF mass spectrometer. PDMS/SIMS.

 

 

Computer-assisted structure elucidation of organic compounds

Interpretation and classification of mass spectra and infrared spectra by multivariate data analysis methods. Application of isomer generation. Spectral databases.

MS - Chemometrics - Chemical Structures (manuscript, PDF, 48 kbyte).

 

 

Computer chemistry

Topological similarity of chemical structures. Cluster analysis of chemical structures. Substructure search. Substructure isomorphism matrix, see Software SubMat.

 

 

Characterization and classification of materials / archaeometry

Application of chemometric methods to samples of different origin; food samples: beer, salad.. Archaeological samples: Tyrolean Iceman (Ítzi), his tools and weapons; tissue samples.

 

 

 

 

Project Summaries at the Institute Homepage

 

Chemoinformatics

 

Method and Software Development in Chemometrics and Chemoinformatics

 

Chemometrics and TOF-SIMS in Comet Research

 

 

 

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2011-12-19