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Molecular Structure Generation and its Potential for Environmental Analytics

Meringer, Markus (2011) Molecular Structure Generation and its Potential for Environmental Analytics. Chemicals In the Environment - CITE seminar series, 22 Jun 2011, Leipzig.

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Official URL: http://www.ufz.de/index.php?de=19009

Abstract

Structure generation algorithms are an important means to construct virtual chemical compound spaces on the level of constitutions. In this presentation some of the most essential principles of exhaustive and non-redundant structure enumeration will be reviewed: starting from simple labeled graphs we will see how to avoid isomorphic duplicates, introduce structural constraints and how to generate molecular graphs in an efficient way. As an application structure generators provide candidate structures for approaches towards automated structure elucidation. In environmental analytics such approaches are often based on mass spectrometry measurements. Some recent developments in this area will be summarized.

Document Type:Conference or Workshop Item (Lecture)
Title:Molecular Structure Generation and its Potential for Environmental Analytics
Authors:
AuthorsInstitution or Email of Authors
Meringer, MarkusEOC
Date:2011
Keywords:structure generation algorithms, virtual chemical compound space, automated structure elucidation
Event Title:Chemicals In the Environment - CITE seminar series
Event Location:Leipzig
Event Type:Other
Event Dates:22 Jun 2011
Organizer:Helmholtz Zentrum für Umfeltforschung UFZ
HGF - Research field:Aeronautics, Space and Transport (old)
HGF - Program:Space (old)
HGF - Program Themes:W - no assignement
DLR - Research area:Space
DLR - Program:W - no assignement
DLR - Research theme (Project):W -- no assignement (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Dr.rer.nat. Markus Meringer
Deposited On:06 Jul 2011 08:39
Last Modified:06 Jul 2011 08:39

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