MORTAR: a rich client application for in silico molecule fragmentation

Autor: Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny

Publikováno v: Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-14 (2023)

Abstract Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, ap

Externí odkaz: https://doaj.org/article/4acfd4152c5a425080b1cc7e9310b642

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Ultraviolet photodissociation for non-target screening-based identification of organic micro-pollutants in water samples

Autor: Christian Panse, Seema Sharma, Romain Huguet, Dennis Vughs, Jonas Grossmann, Andrea Mizzi Brunner

Publikováno v: Molecules, 25 (18)
Molecules
Volume 25
Issue 18
Molecules, Vol 25, Iss 4189, p 4189 (2020)

Non-target screening (NTS) based on the combination of liquid chromatography coupled to high-resolution mass spectrometry has become the key method to identify organic micro-pollutants (OMPs) in water samples. However, a large number of compounds rem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea6bf4976286b7968838bf585d30701f
https://hdl.handle.net/20.500.11850/441495

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Ionization and fragmentation of water clusters by fast highly charged ions

Autor: Fernando Martín, R. Maisonny, Amine Cassimi, Lamri Adoui, Manuel Alcamí, Benoit Gervais, J-P Grandin, M-F Politis, Rodolphe Vuilleumier, Ivano Tavernelli, Pablo López-Tarifa, L Guillaume, M-A Hervé du Penhoat, Sébastien Legendre, M. Tarisien, M-P Gaigeot

Publikováno v: Journal of Physics B: Atomic, Molecular and Optical Physics
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2009, 42, pp.075101. ⟨10.1088/0953-4075/42/7/075101⟩
Journal of Physics B: Atomic, Molecular and Optical Physics, 2009, 42, pp.075101. ⟨10.1088/0953-4075/42/7/075101⟩

We study the dissociative ionization of water clusters by impact of 12 MeV/u Ni25+ ions. Cold target recoil ion momentum spectroscopy (COLTRIMS) is used to obtain information about stability, energetics and charge mobility of the ionized water cluste

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68c70c92f3a29dbae9cf8bc70f8f418c
http://hal.in2p3.fr/in2p3-00373737