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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


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.

Item URL in elib:https://elib.dlr.de/70290/
Document Type:Conference or Workshop Item (Lecture)
Title:Molecular Structure Generation and its Potential for Environmental Analytics
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Open Access:No
Gold Open Access:No
In ISI Web of Science:No
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 assignment
DLR - Research area:Space
DLR - Program:W - no assignment
DLR - Research theme (Project):W - no assignment (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:06 Jul 2011 08:39
Last Modified:06 Jul 2011 08:39

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