research |
Embedded Files
ORGANIC CHEMICAL EVOLUTION
Organic molecules from various astronomical environments (interstellar ices [Ruf2019ApJL], comets, asteroids, meteorites [Ruf2017PNAS]) are comprehensively studied with respect to its molecular diversity. Major aims are elucidating the molecules' origin and their evolution. How diverse can chemistry become at various stages along astronomical timescales (e.g., before accretion) and how complex can molecules become at each stage? Links to astrobiology and origin of life problems are made [Ruf2018Life].
DATA SCIENCE/NETWORK SCIENCE – DATA-DRIVEN COMPLEX SYSTEMS CHEMISTRY
High-dimensional data sets from high-resolution mass spectrometry (e.g. FT-ICR-MS [Ruf2017PNAS]) or (GC/LC-) Orbitrap-MS) [Ruf2019Life] were statistically elucidated to investigate the complex chemistry of millions of different organic compounds [Ruf2017PNAS]. Network analysis is fundamental for a comprehensive, data-driven and unbiased analysis [Ruf2022AnalChem].
DATA INTEGRATION - COMBINING EXPERIMENTAL AND COMPUTATIONAL DATA
This approach powerfully enables to study chemical structures out of complex mixtures including millions of compounds. As an example, previously undescribed organomagnesium compounds have been characterized by combining quantum chemical [Ruf2018JMol] and mass spectrometric fragmentation data [Ruf2017PNAS].
Page updated
Google Sites
Report abuse